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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

$$$$
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5

>  <Formula> (5)
C27H32ClN5O5

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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

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azd6244.cdx
csChFnd80/07292114242D

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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)
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>  <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

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C19H25BN4O4

>  <MolWeight> (8)
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>  <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
csChFnd80/07292114242D

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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
csChFnd80/07292114242D

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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
csChFnd80/07292114242D

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>  <Mol_ID> (11)
11

>  <Formula> (11)
C17H14ClF2IN2O2

>  <MolWeight> (11)
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>  <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
csChFnd80/07292114242D

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>  <Mol_ID> (12)
12

>  <Formula> (12)
C22H26ClN7O2S

>  <MolWeight> (12)
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>  <Cat> (12)
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>  <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

$$$$

csChFnd80/07292114242D

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>  <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
csChFnd80/07292114242D

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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
csChFnd80/07292114242D

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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
csChFnd80/07292114242D

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>  <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
csChFnd80/07292114242D

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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
csChFnd80/07292114242D

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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
csChFnd80/07292114242D

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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
csChFnd80/07292114242D

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>  <Mol_ID> (22)
22

>  <Formula> (22)
C21H24ClN7O2S

>  <MolWeight> (22)
473.97896

>  <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
csChFnd80/07292114242D

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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

$$$$
Dimesna.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (24)
24

>  <Formula> (24)
C4H8Na2O6S4

>  <MolWeight> (24)
326.34226

>  <Cat> (24)
S1201

>  <Name> (24)
Dimesna

>  <Synonyms> (24)
BNP7787, Tavocept, BioNumerik

>  <Target> (24)
Others

>  <Form> (24)
Disodium salt

>  <CAS> (24)
16208-51-8

>  <URL> (24)
http://www.selleckchem.com/products/Dimesna.html

$$$$
AR-42.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C18H20N2O3

>  <MolWeight> (25)
312.363

>  <Cat> (25)
S2244

>  <Name> (25)
AR-42 (HDAC-42)

>  <Synonyms> (25)
OSU-HDAC42

>  <Target> (25)
HDAC 

>  <Form> (25)
Free Base

>  <CAS> (25)
935881-37-1

>  <URL> (25)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C19H16N4O3

>  <MolWeight> (26)
348.35534

>  <Cat> (26)
S1038

>  <Name> (26)
PI-103

>  <Synonyms> (26)
N/A

>  <Target> (26)
DNA-PK, PI3K, mTOR

>  <Form> (26)
Free Base

>  <CAS> (26)
371935-74-9

>  <URL> (26)
http://www.selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (27)
27

>  <Formula> (27)
C51H79NO13

>  <MolWeight> (27)
914.17186

>  <Cat> (27)
S1039

>  <Name> (27)
Rapamycin (Sirolimus)

>  <Synonyms> (27)
N/A 

>  <Target> (27)
mTOR 

>  <Form> (27)
Free Base

>  <CAS> (27)
53123-88-9

>  <URL> (27)
http://www.selleckchem.com/products/Rapamycin.html

$$$$

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>  <Mol_ID> (28)
28

>  <Formula> (28)
C28H24ClF3N4O6S

>  <MolWeight> (28)
637.0265696

>  <Cat> (28)
S1040

>  <Name> (28)
Sorafenib Tosylate

>  <Synonyms> (28)
Bay 43-9006 

>  <Target> (28)
VEGFR, PDGFR, Raf

>  <Form> (28)
Tosylate

>  <CAS> (28)
475207-59-1

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

$$$$
untitled.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (29)
29

>  <Formula> (29)
C15H13N3S

>  <MolWeight> (29)
267.34882

>  <Cat> (29)
S1041

>  <Name> (29)
STF-62247

>  <Synonyms> (29)
N/A

>  <Target> (29)
Others

>  <Form> (29)
Free Base

>  <CAS> (29)
315702-99-9

>  <URL> (29)
http://www.selleckchem.com/products/STF-62247.html

$$$$

csChFnd80/07292114242D

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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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 17 13  2  0  0  0  0
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (30)
30

>  <Formula> (30)
C26H33FN4O7

>  <MolWeight> (30)
532.5612232

>  <Cat> (30)
S1042

>  <Name> (30)
Sunitinib Malate

>  <Synonyms> (30)
N/A

>  <Target> (30)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (30)
Malate

>  <CAS> (30)
341031-54-7

>  <URL> (30)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C14H20N2O3

>  <MolWeight> (31)
264.3202

>  <Cat> (31)
S1047

>  <Name> (31)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (31)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (31)
HDAC

>  <Form> (31)
Free Base

>  <CAS> (31)
149647-78-9

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

$$$$
untitled.cdx
csChFnd80/07292114242D

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  1  7  1  0  0  0  0
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  3  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20  9  1  0  0  0  0
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M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C23H28N8OS

>  <MolWeight> (32)
464.58642

>  <Cat> (32)
S1048

>  <Name> (32)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (32)
N/A 

>  <Target> (32)
Aurora Kinase

>  <Form> (32)
Free Base

>  <CAS> (32)
639089-54-6

>  <URL> (32)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (33)
33

>  <Formula> (33)
C14H23Cl2N3O

>  <MolWeight> (33)
320.25792

>  <Cat> (33)
S1049

>  <Name> (33)
Y-27632 2HCl

>  <Synonyms> (33)
N/A

>  <Target> (33)
ROCK

>  <Form> (33)
Dihydrochloride

>  <CAS> (33)
129830-38-2

>  <URL> (33)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C19H20N4O2S2

>  <MolWeight> (34)
400.5177

>  <Cat> (34)
S1052

>  <Name> (34)
Elesclomol (STA-4783)

>  <Synonyms> (34)
STA-4783

>  <Target> (34)
HSP

>  <Form> (34)
Free Base

>  <CAS> (34)
488832-69-5

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

$$$$
untitled.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (35)
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>  <Formula> (35)
C21H20N4O3

>  <MolWeight> (35)
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Entinostat (MS-275, SNDX-275)

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SNDX-275

>  <Target> (35)
HDAC 

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Free Base

>  <CAS> (35)
209783-80-2

>  <URL> (35)
http://www.selleckchem.com/products/MS-275.html

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36

>  <Formula> (36)
C32H29N5O2

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515.60496

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S1055

>  <Name> (36)
Enzastaurin (LY317615)

>  <Synonyms> (36)
N/A 

>  <Target> (36)
PKC 

>  <Form> (36)
Free Base

>  <CAS> (36)
170364-57-5

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

$$$$
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>  <Mol_ID> (37)
37

>  <Formula> (37)
C21H23N3O4S

>  <MolWeight> (37)
413.49002

>  <Cat> (37)
S1057

>  <Name> (37)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (37)
N/A 

>  <Target> (37)
Bcl-2 

>  <Form> (37)
Mesylate

>  <CAS> (37)
803712-79-0

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

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

>  <Formula> (38)
C24H23FN4O3

>  <MolWeight> (38)
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>  <Name> (38)
Olaparib (AZD2281, Ku-0059436)

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KU-0059436 

>  <Target> (38)
PARP 

>  <Form> (38)
Free Base

>  <CAS> (38)
763113-22-0

>  <URL> (38)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

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>  <Mol_ID> (39)
39

>  <Formula> (39)
C30H30Cl2N4O4

>  <MolWeight> (39)
581.4896

>  <Cat> (39)
S1061

>  <Name> (39)
Nutlin-3

>  <Synonyms> (39)
N/A

>  <Target> (39)
Mdm2

>  <Form> (39)
Free Base

>  <CAS> (39)
548472-68-0

>  <URL> (39)
http://www.selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (40)
40

>  <Formula> (40)
C28H30N6OS

>  <MolWeight> (40)
498.6424

>  <Cat> (40)
S1064

>  <Name> (40)
Masitinib (AB1010)

>  <Synonyms> (40)
N/A 

>  <Target> (40)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (40)
Free Base

>  <CAS> (40)
790299-79-5

>  <URL> (40)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (41)
41

>  <Formula> (41)
C23H27N7O3S2

>  <MolWeight> (41)
513.63558

>  <Cat> (41)
S1065

>  <Name> (41)
Pictilisib (GDC-0941)

>  <Synonyms> (41)
RG7321

>  <Target> (41)
PI3K 

>  <Form> (41)
Free Base

>  <CAS> (41)
957054-30-7

>  <URL> (41)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (42)
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TGF-beta/Smad

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Free Base

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301836-41-9

>  <URL> (42)
http://www.selleckchem.com/products/SB-431542.html

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HSP

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Free Base

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747412-49-3

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N/A

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PI3K 

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475110-96-4

>  <URL> (44)
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GSK-3 

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280744-09-4

>  <URL> (45)
http://www.selleckchem.com/products/SB-216763.html

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>  <Mol_ID> (47)
47

>  <Formula> (47)
C20H14FN3O

>  <MolWeight> (47)
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SB202190 (FHPI)

>  <Synonyms> (47)
N/A

>  <Target> (47)
p38 MAPK 

>  <Form> (47)
Free Base

>  <CAS> (47)
152121-30-7

>  <URL> (47)
http://www.selleckchem.com/products/SB-202190.html

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>  <Mol_ID> (48)
48

>  <Formula> (48)
C25H23Cl2N5O

>  <MolWeight> (48)
480.38902

>  <Cat> (48)
S1078

>  <Name> (48)
MK-2206 dihydrochloride

>  <Synonyms> (48)
N/A

>  <Target> (48)
Akt

>  <Form> (48)
Dihydrochloride

>  <CAS> (48)
1032350-13-2

>  <URL> (48)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
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>  <Mol_ID> (49)
49

>  <Formula> (49)
C28H30ClN5O4S

>  <MolWeight> (49)
568.0869

>  <Cat> (49)
S1080

>  <Name> (49)
SU11274

>  <Synonyms> (49)
PKI-SU11274

>  <Target> (49)
c-Met 

>  <Form> (49)
Free Base

>  <CAS> (49)
658084-23-2

>  <URL> (49)
http://www.selleckchem.com/products/SU11274.html

$$$$
untitled.cdx
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>  <Mol_ID> (50)
50

>  <Formula> (50)
C19H14Cl2N2O3S

>  <MolWeight> (50)
421.29706

>  <Cat> (50)
S1082

>  <Name> (50)
Vismodegib (GDC-0449)

>  <Synonyms> (50)
N/A 

>  <Target> (50)
Hedgehog, P-gp

>  <Form> (50)
Free Base

>  <CAS> (50)
879085-55-9

>  <URL> (50)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
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>  <Mol_ID> (51)
51

>  <Formula> (51)
C19H19FN4O3

>  <MolWeight> (51)
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>  <Cat> (51)
S1084

>  <Name> (51)
Brivanib (BMS-540215)

>  <Synonyms> (51)
N/A 

>  <Target> (51)
VEGFR, FGFR

>  <Form> (51)
Free Base

>  <CAS> (51)
649735-46-6

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

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>  <Mol_ID> (52)
52

>  <Formula> (52)
C15H14N2O4S

>  <MolWeight> (52)
318.34766

>  <Cat> (52)
S1085

>  <Name> (52)
Belinostat (PXD101)

>  <Synonyms> (52)
N/A 

>  <Target> (52)
HDAC 

>  <Form> (52)
Free Base

>  <CAS> (52)
414864-00-9

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

$$$$
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>  <Mol_ID> (53)
53

>  <Formula> (53)
C7H5IN2O3

>  <MolWeight> (53)
292.03067

>  <Cat> (53)
S1087

>  <Name> (53)
Iniparib (BSI-201)

>  <Synonyms> (53)
SAR240550 

>  <Target> (53)
PARP 

>  <Form> (53)
Free Base

>  <CAS> (53)
160003-66-7

>  <URL> (53)
http://www.selleckchem.com/products/BSI-201.html

$$$$
NVP-ADW742.cdx
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>  <Mol_ID> (54)
54

>  <Formula> (54)
C28H31N5O

>  <MolWeight> (54)
453.57864

>  <Cat> (54)
S1088

>  <Name> (54)
NVP-ADW742

>  <Synonyms> (54)
ADW742

>  <Target> (54)
IGF-1R

>  <Form> (54)
Free Base

>  <CAS> (54)
475488-23-4

>  <URL> (54)
http://www.selleckchem.com/products/NVP-ADW742.html

$$$$
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>  <Mol_ID> (55)
55

>  <Formula> (55)
C21H23N3O5

>  <MolWeight> (55)
397.42442

>  <Cat> (55)
S1090

>  <Name> (55)
Abexinostat (PCI-24781)

>  <Synonyms> (55)
CRA-024781

>  <Target> (55)
HDAC 

>  <Form> (55)
Free Base

>  <CAS> (55)
783355-60-2

>  <URL> (55)
http://www.selleckchem.com/products/PCI-24781.html

$$$$
untitled.cdx
csChFnd80/07292114242D

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ATM 

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587871-26-9

>  <URL> (56)
http://www.selleckchem.com/products/KU-55933.html

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>  <Target> (57)
IGF-1R

>  <Form> (57)
Free Base

>  <CAS> (57)
1089283-49-7

>  <URL> (57)
http://www.selleckchem.com/products/GSK1904529A.html

$$$$
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>  <Synonyms> (58)
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>  <Form> (58)
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>  <CAS> (58)
956905-27-4

>  <URL> (58)
http://www.selleckchem.com/products/PF-04217903.html

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M  END
>  <Mol_ID> (59)
59

>  <Formula> (59)
C22H25N3O3

>  <MolWeight> (59)
379.4522

>  <Cat> (59)
S1095

>  <Name> (59)
LAQ824 (Dacinostat)

>  <Synonyms> (59)
NVP-LAQ824

>  <Target> (59)
HDAC 

>  <Form> (59)
Free Base

>  <CAS> (59)
404951-53-7

>  <URL> (59)
http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (60)
60

>  <Formula> (60)
C19H21FN3O5P

>  <MolWeight> (60)
421.3593042

>  <Cat> (60)
S1098

>  <Name> (60)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Synonyms> (60)
AG-014447 

>  <Target> (60)
PARP 

>  <Form> (60)
Phosphate

>  <CAS> (60)
459868-92-9

>  <URL> (60)
http://www.selleckchem.com/products/AG-014699.html

$$$$
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>  <Mol_ID> (61)
61

>  <Formula> (61)
C25H15ClF2N4O2

>  <MolWeight> (61)
476.8620064

>  <Cat> (61)
S1100

>  <Name> (61)
MLN8054

>  <Synonyms> (61)
N/A

>  <Target> (61)
Aurora Kinase

>  <Form> (61)
Free Base

>  <CAS> (61)
869363-13-3

>  <URL> (61)
http://www.selleckchem.com/products/MLN8054.html

$$$$
untitled.cdx
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>  <Mol_ID> (62)
62

>  <Formula> (62)
C20H17Cl3N4

>  <MolWeight> (62)
419.73478

>  <Cat> (62)
S1101

>  <Name> (62)
Vatalanib (PTK787) 2HCl

>  <Synonyms> (62)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (62)
VEGFR, c-Kit, Flt

>  <Form> (62)
Dihydrochloride

>  <CAS> (62)
212141-51-0

>  <URL> (62)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

$$$$
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957217-65-1

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905281-76-7

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154447-36-6

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M  END
>  <Mol_ID> (67)
67

>  <Formula> (67)
C26H19F3N4O

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460.4504696

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S1106

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OSU-03012 (AR-12)

>  <Synonyms> (67)
AR-12 

>  <Target> (67)
PDK-1

>  <Form> (67)
Free Base

>  <CAS> (67)
742112-33-0

>  <URL> (67)
http://www.selleckchem.com/products/OSU-03012.html

$$$$
U0126-EtOH.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (68)
68

>  <Formula> (68)
C20H22N6OS2

>  <MolWeight> (68)
426.55828

>  <Cat> (68)
S1102

>  <Name> (68)
U0126-EtOH

>  <Synonyms> (68)
N/A

>  <Target> (68)
MEK

>  <Form> (68)
Ethanolate

>  <CAS> (68)
1173097-76-1

>  <URL> (68)
http://www.selleckchem.com/products/U0126.html

$$$$
untitled.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (69)
69

>  <Formula> (69)
C26H30N6O3

>  <MolWeight> (69)
474.5548

>  <Cat> (69)
S1107

>  <Name> (69)
Danusertib (PHA-739358)

>  <Synonyms> (69)
N/A 

>  <Target> (69)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (69)
Free Base

>  <CAS> (69)
827318-97-8

>  <URL> (69)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (70)
70

>  <Formula> (70)
C28H39N7O3

>  <MolWeight> (70)
521.65436

>  <Cat> (70)
S1109

>  <Name> (70)
BI 2536

>  <Synonyms> (70)
N/A

>  <Target> (70)
PLK

>  <Form> (70)
Free Base

>  <CAS> (70)
755038-02-9

>  <URL> (70)
http://www.selleckchem.com/products/BI-2536.html

$$$$
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c-Met, VEGFR

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>  <URL> (71)
http://www.selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

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>  <Formula> (72)
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>  <MolWeight> (72)
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>  <Cat> (72)
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>  <Name> (72)
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>  <Synonyms> (72)
N/A

>  <Target> (72)
c-Met 

>  <Form> (72)
Free Base

>  <CAS> (72)
943540-75-8

>  <URL> (72)
http://www.selleckchem.com/products/JNJ-38877605.html

$$$$
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csChFnd80/07292114242D

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>  <Synonyms> (73)
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>  <Target> (73)
mTOR

>  <Form> (73)
Free Base

>  <CAS> (73)
159351-69-6

>  <URL> (73)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
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75

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C33H35NO6S

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TW-37

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N/A

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Bcl-2 

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Free Base

>  <CAS> (74)
877877-35-5

>  <URL> (74)
http://www.selleckchem.com/products/TW-37.html

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726169-73-9.cdx
csChFnd80/07292114242D

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>  <Formula> (75)
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Mocetinostat (MGCD0103)

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N/A 

>  <Target> (75)
HDAC 

>  <Form> (75)
Free Base

>  <CAS> (75)
726169-73-9

>  <URL> (75)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
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77

>  <Formula> (76)
C25H24ClN7OS

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>  <Name> (76)
SRT1720 HCl

>  <Synonyms> (76)
N/A

>  <Target> (76)
Sirtuin

>  <Form> (76)
Hydrochloride

>  <CAS> (76)
1001645-58-4

>  <URL> (76)
http://www.selleckchem.com/products/SRT1720.html

$$$$
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78

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C7H8N2O

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N/A

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PARP 

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Free Base

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3544-24-9

>  <URL> (77)
http://www.selleckchem.com/products/INO-1001.html

$$$$
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79

>  <Formula> (78)
C27H20ClFN4O4

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>  <Cat> (78)
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>  <Name> (78)
MLN8237 (Alisertib)

>  <Synonyms> (78)
Alisertib

>  <Target> (78)
Aurora Kinase

>  <Form> (78)
Free Base

>  <CAS> (78)
1028486-01-2

>  <URL> (78)
http://www.selleckchem.com/products/MLN8237.html

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csChFnd80/07292114242D

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>  <Mol_ID> (79)
80

>  <Formula> (79)
C28H24FN3O5

>  <MolWeight> (79)
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>  <Cat> (79)
S1119

>  <Name> (79)
Cabozantinib (XL184, BMS-907351)

>  <Synonyms> (79)
N/A

>  <Target> (79)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (79)
Free Base

>  <CAS> (79)
849217-68-1

>  <URL> (79)
http://www.selleckchem.com/products/XL184.html

$$$$
AT9283.cdx
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>  <Mol_ID> (80)
81

>  <Formula> (80)
C19H23N7O2

>  <MolWeight> (80)
381.43162

>  <Cat> (80)
S1134

>  <Name> (80)
AT9283

>  <Synonyms> (80)
N/A

>  <Target> (80)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (80)
Free Base

>  <CAS> (80)
896466-04-9

>  <URL> (80)
http://www.selleckchem.com/products/AT9283.html

$$$$
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>  <Mol_ID> (81)
82

>  <Formula> (81)
C12H16O4S2

>  <MolWeight> (81)
288.38304

>  <Cat> (81)
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>  <Name> (81)
Malotilate

>  <Synonyms> (81)
N/A

>  <Target> (81)
Others

>  <Form> (81)
Free Base

>  <CAS> (81)
59937-28-9 

>  <URL> (81)
http://www.selleckchem.com/products/Malotilate.html

$$$$
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M  END
>  <Mol_ID> (82)
83

>  <Formula> (82)
C19H18F3N3O6

>  <MolWeight> (82)
441.3579296

>  <Cat> (82)
S1140

>  <Name> (82)
Andarine (GTX-007)

>  <Synonyms> (82)
GTX-007

>  <Target> (82)
Androgen Receptor 

>  <Form> (82)
Free Base

>  <CAS> (82)
401900-40-1

>  <URL> (82)
http://www.selleckchem.com/products/Andarine.html

$$$$
untitled.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (83)
84

>  <Formula> (83)
C31H43N3O8

>  <MolWeight> (83)
585.68842

>  <Cat> (83)
S1141

>  <Name> (83)
17-AAG (Tanespimycin)

>  <Synonyms> (83)
N/A 

>  <Target> (83)
HSP

>  <Form> (83)
Free Base

>  <CAS> (83)
75747-14-7

>  <URL> (83)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$

csChFnd80/07292114242D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (84)
85

>  <Formula> (84)
C22H24FN5O4

>  <MolWeight> (84)
441.4554632

>  <Cat> (84)
S1138

>  <Name> (84)
Brivanib alaninate (BMS-582664)

>  <Synonyms> (84)
N/A 

>  <Target> (84)
VEGFR, FGFR

>  <Form> (84)
Alaninate

>  <CAS> (84)
649735-63-7

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

$$$$
17-DMAG.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (85)
86

>  <Formula> (85)
C32H49ClN4O8

>  <MolWeight> (85)
653.20646

>  <Cat> (85)
S1142

>  <Name> (85)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (85)
NSC 707545 

>  <Target> (85)
HSP

>  <Form> (85)
Hydrochloride

>  <CAS> (85)
467214-21-7

>  <URL> (85)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
AG-490.cdx
csChFnd80/07292114242D

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133550-30-8 

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CFTR

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Free Base

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873054-44-5

>  <URL> (87)
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CDK 

>  <Form> (88)
Free Base

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345627-80-7

>  <URL> (88)
http://www.selleckchem.com/products/SNS-032.html

$$$$
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>  <Target> (89)
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722544-51-6

>  <URL> (89)
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33069-62-4

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$$$$
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M  END
>  <Mol_ID> (93)
94

>  <Formula> (93)
C19H26N6O

>  <MolWeight> (93)
354.44934

>  <Cat> (93)
S1153

>  <Name> (93)
Roscovitine (Seliciclib, CYC202) 

>  <Synonyms> (93)
N/A 

>  <Target> (93)
CDK 

>  <Form> (93)
Free Base

>  <CAS> (93)
186692-46-6 

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

$$$$
S31-201.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (94)
95

>  <Formula> (94)
C16H15NO7S

>  <MolWeight> (94)
365.3578

>  <Cat> (94)
S1155

>  <Name> (94)
NSC 74859 (S3I-201)

>  <Synonyms> (94)
N/A 

>  <Target> (94)
STAT

>  <Form> (94)
Free Base

>  <CAS> (94)
501919-59-1

>  <URL> (94)
http://www.selleckchem.com/products/S31-201.html

$$$$
Capecitabine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (95)
96

>  <Formula> (95)
C15H22FN3O6

>  <MolWeight> (95)
359.3500832

>  <Cat> (95)
S1156

>  <Name> (95)
Capecitabine (Xeloda)

>  <Synonyms> (95)
Captabin 

>  <Target> (95)
DNA/RNA Synthesis

>  <Form> (95)
Free Base

>  <CAS> (95)
154361-50-9

>  <URL> (95)
http://www.selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
abt-751.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (96)
97

>  <Formula> (96)
C18H17N3O4S

>  <MolWeight> (96)
371.41028

>  <Cat> (96)
S1165

>  <Name> (96)
ABT-751 (E7010)

>  <Synonyms> (96)
N/A

>  <Target> (96)
Microtubule Associated

>  <Form> (96)
Free Base

>  <CAS> (96)
141430-65-1

>  <URL> (96)
http://www.selleckchem.com/products/ABT-751.html

$$$$
CP-724,714.cdx
csChFnd80/07292114242D

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537705-08-1

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http://www.selleckchem.com/products/CP-724714.html

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N/A

>  <Target> (98)
PI3K

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Free Base

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663619-89-4

>  <URL> (98)
http://www.selleckchem.com/products/TGX-221.html

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>  <Target> (99)
EGFR

>  <Form> (99)
Free Base

>  <CAS> (99)
1214265-56-1

>  <URL> (99)
http://www.selleckchem.com/products/WZ3146.html

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693228-63-6

>  <URL> (100)
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881202-45-5

>  <URL> (101)
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714272-27-2

>  <URL> (104)
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M  END
>  <Mol_ID> (106)
107

>  <Formula> (106)
C21H15ClF4N4O3

>  <MolWeight> (106)
482.8154128

>  <Cat> (106)
S1178

>  <Name> (106)
Regorafenib (BAY 73-4506)

>  <Synonyms> (106)
BAY 73-4506

>  <Target> (106)
c-Kit, Raf, VEGFR

>  <Form> (106)
Free Base

>  <CAS> (106)
755037-03-7

>  <URL> (106)
http://www.selleckchem.com/products/BAY-73-4506.html

$$$$
wz8040.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (107)
108

>  <Formula> (107)
C24H25ClN6OS

>  <MolWeight> (107)
481.0129

>  <Cat> (107)
S1179

>  <Name> (107)
WZ8040

>  <Synonyms> (107)
N/A

>  <Target> (107)
EGFR

>  <Form> (107)
Free Base

>  <CAS> (107)
1214265-57-2

>  <URL> (107)
http://www.selleckchem.com/products/WZ8040.html

$$$$
XAV-939.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (108)
109

>  <Formula> (108)
C14H11F3N2OS

>  <MolWeight> (108)
312.3101496

>  <Cat> (108)
S1180

>  <Name> (108)
XAV-939

>  <Synonyms> (108)
N/A 

>  <Target> (108)
Wnt/beta-catenin

>  <Form> (108)
Free Base

>  <CAS> (108)
284028-89-3

>  <URL> (108)
http://www.selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (109)
110

>  <Formula> (109)
C21H25N7

>  <MolWeight> (109)
375.4701

>  <Cat> (109)
S1181

>  <Name> (109)
ENMD-2076

>  <Synonyms> (109)
N/A 

>  <Target> (109)
Flt, Aurora Kinase, VEGFR

>  <Form> (109)
Tartaric Acid 

>  <CAS> (109)
934353-76-1

>  <URL> (109)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
Ostarine(MK-2866).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (110)
113

>  <Formula> (110)
C19H14F3N3O3

>  <MolWeight> (110)
389.3279696

>  <Cat> (110)
S1174

>  <Name> (110)
MK-2866 (GTx-024)

>  <Synonyms> (110)
Enobosarm, ostarine

>  <Target> (110)
Androgen Receptor

>  <Form> (110)
Free Base

>  <CAS> (110)
841205-47-8

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

$$$$
BIBR1532.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (111)
114

>  <Formula> (111)
C21H17NO3

>  <MolWeight> (111)
331.36458

>  <Cat> (111)
S1186

>  <Name> (111)
BIBR1532

>  <Synonyms> (111)
N/A

>  <Target> (111)
Telomerase

>  <Form> (111)
Free Base

>  <CAS> (111)
321674-73-1

>  <URL> (111)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Anastrozole.cdx
csChFnd80/07292114242D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (112)
115

>  <Formula> (112)
C17H19N5

>  <MolWeight> (112)
293.36626

>  <Cat> (112)
S1188

>  <Name> (112)
Anastrozole

>  <Synonyms> (112)
Arimidex 

>  <Target> (112)
Aromatase

>  <Form> (112)
Free Base

>  <CAS> (112)
120511-73-1

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

$$$$
Aprepitant.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (113)
116

>  <Formula> (113)
C23H21F7N4O3

>  <MolWeight> (113)
534.4266624

>  <Cat> (113)
S1189

>  <Name> (113)
Aprepitant (MK-0869)

>  <Synonyms> (113)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (113)
Substance P

>  <Form> (113)
Free Base

>  <CAS> (113)
170729-80-3

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

$$$$
bicalutamide.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (114)
117

>  <Formula> (114)
C18H14F4N2O4S

>  <MolWeight> (114)
430.3733728

>  <Cat> (114)
S1190

>  <Name> (114)
Bicalutamide (Casodex)

>  <Synonyms> (114)
N/A 

>  <Target> (114)
Androgen Receptor, P450

>  <Form> (114)
Free Base

>  <CAS> (114)
90357-06-5

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

$$$$
Fulvestrant.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (115)
118

>  <Formula> (115)
C32H47F5O3S

>  <MolWeight> (115)
606.770796

>  <Cat> (115)
S1191

>  <Name> (115)
Fulvestrant (Faslodex)

>  <Synonyms> (115)
N/A 

>  <Target> (115)
Estrogen/progestogen Receptor

>  <Form> (115)
Free Base

>  <CAS> (115)
129453-61-8

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

$$$$
Raltitrexed.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (116)
119

>  <Formula> (116)
C21H22N4O6S

>  <MolWeight> (116)
458.48758

>  <Cat> (116)
S1192

>  <Name> (116)
Raltitrexed (Tomudex)

>  <Synonyms> (116)
N/A 

>  <Target> (116)
DNA/RNA Synthesis

>  <Form> (116)
Free Base

>  <CAS> (116)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/07292114242D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (117)
120

>  <Formula> (117)
C24H26N4O4

>  <MolWeight> (117)
434.48764

>  <Cat> (117)
S1194

>  <Name> (117)
CUDC-101

>  <Synonyms> (117)
N/A

>  <Target> (117)
HDAC, EGFR, HER2

>  <Form> (117)
Free Base

>  <CAS> (117)
1012054-59-9

>  <URL> (117)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Exemestane.cdx
csChFnd80/07292114242D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (118)
121

>  <Formula> (118)
C20H24O2

>  <MolWeight> (118)
296.40336

>  <Cat> (118)
S1196

>  <Name> (118)
Exemestane

>  <Synonyms> (118)
Aromasin

>  <Target> (118)
Aromatase

>  <Form> (118)
Free Base

>  <CAS> (118)
107868-30-4

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

$$$$
Cladribine.cdx
csChFnd80/07292114242D

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    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (119)
122

>  <Formula> (119)
C10H12ClN5O3

>  <MolWeight> (119)
285.68698

>  <Cat> (119)
S1199

>  <Name> (119)
Cladribine

>  <Synonyms> (119)
Leustatin

>  <Target> (119)
DNA/RNA Synthesis

>  <Form> (119)
Free Base

>  <CAS> (119)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/07292114242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (120)
123

>  <Formula> (120)
C8H12N4O4

>  <MolWeight> (120)
228.20528

>  <Cat> (120)
S1200

>  <Name> (120)
Decitabine

>  <Synonyms> (120)
Dacogen

>  <Target> (120)
DNA/RNA Synthesis

>  <Form> (120)
Free Base

>  <CAS> (120)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/07292114242D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (121)
124

>  <Formula> (121)
C27H30F6N2O2

>  <MolWeight> (121)
528.5297192

>  <Cat> (121)
S1202

>  <Name> (121)
Dutasteride

>  <Synonyms> (121)
Avodart

>  <Target> (121)
5-alpha Reductase

>  <Form> (121)
Free Base

>  <CAS> (121)
164656-23-9

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

$$$$
AV-951.cdx
csChFnd80/07292114242D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3708    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7632    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8418    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8014    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3288    4.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0951    1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (122)
125

>  <Formula> (122)
C22H19ClN4O5

>  <MolWeight> (122)
454.86306

>  <Cat> (122)
S1207

>  <Name> (122)
Tivozanib (AV-951)

>  <Synonyms> (122)
N/A 

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

>  <Form> (122)
Free Base

>  <CAS> (122)
475108-18-0

>  <URL> (122)
http://www.selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/07292114242D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (123)
126

>  <Formula> (123)
C27H30ClNO11

>  <MolWeight> (123)
579.9802

>  <Cat> (123)
S1208

>  <Name> (123)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (123)
N/A 

>  <Target> (123)
Topoisomerase

>  <Form> (123)
Hydrochloride

>  <CAS> (123)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/07292114242D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (124)
127

>  <Formula> (124)
C4H3FN2O2

>  <MolWeight> (124)
130.0772232

>  <Cat> (124)
S1209

>  <Name> (124)
Adrucil (Fluorouracil)

>  <Synonyms> (124)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (124)
DNA/RNA Synthesis

>  <Form> (124)
Free Base

>  <CAS> (124)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/07292114242D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  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
 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> (125)
128

>  <Formula> (125)
C20H22N8O5

>  <MolWeight> (125)
454.43928

>  <Cat> (125)
S1210

>  <Name> (125)
Abitrexate (Methotrexate)

>  <Synonyms> (125)
Methotrexate, Rheumatrex, Trexall

>  <Target> (125)
DHFR

>  <Form> (125)
Free Base

>  <CAS> (125)
21672

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/07292114242D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (126)
129

>  <Formula> (126)
C16H22Cl3N3O2

>  <MolWeight> (126)
394.72378

>  <Cat> (126)
S1212

>  <Name> (126)
Bendamustine HCL 

>  <Synonyms> (126)
Ribomustin, Treanda, SDX-105

>  <Target> (126)
DNA/RNA Synthesis

>  <Form> (126)
Hydrochloride

>  <CAS> (126)
3543-75-7

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

$$$$
Arranon (Nelarabine).cdx
csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  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
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    7.1640    1.6543    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
  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> (127)
130

>  <Formula> (127)
C11H15N5O5

>  <MolWeight> (127)
297.2673

>  <Cat> (127)
S1213

>  <Name> (127)
Nelarabine (Arranon)

>  <Synonyms> (127)
Arranon

>  <Target> (127)
DNA/RNA Synthesis 

>  <Form> (127)
Free Base

>  <CAS> (127)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/07292114242D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  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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  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (128)
131

>  <Formula> (128)
C10H11ClFN5O3

>  <MolWeight> (128)
303.6774432

>  <Cat> (128)
S1218

>  <Name> (128)
Clofarabine

>  <Synonyms> (128)
Clolar, Evoltra

>  <Target> (128)
DNA/RNA Synthesis

>  <Form> (128)
Free Base

>  <CAS> (128)
123318-82-1

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

$$$$
OSI-930.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (129)
132

>  <Formula> (129)
C22H16F3N3O2S

>  <MolWeight> (129)
443.4415496

>  <Cat> (129)
S1220

>  <Name> (129)
OSI-930

>  <Synonyms> (129)
N/A

>  <Target> (129)
c-Kit, VEGFR

>  <Form> (129)
Free Base

>  <CAS> (129)
728033-96-3

>  <URL> (129)
http://www.selleckchem.com/products/OSI-930.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (130)
133

>  <Formula> (130)
C11H17ClN4O4

>  <MolWeight> (130)
304.73008

>  <Cat> (130)
S1222

>  <Name> (130)
Dexrazoxane Hydrochloride

>  <Synonyms> (130)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (130)
Others

>  <Form> (130)
Hydrochloride

>  <CAS> (130)
149003-01-0

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

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/07292114242D

 41 44  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (131)
134

>  <Formula> (131)
C27H30ClNO11

>  <MolWeight> (131)
579.9802

>  <Cat> (131)
S1223

>  <Name> (131)
Epirubicin Hydrochloride

>  <Synonyms> (131)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (131)
Topoisomerase 

>  <Form> (131)
Hydrochloride

>  <CAS> (131)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (132)
135

>  <Formula> (132)
C29H32O13

>  <MolWeight> (132)
588.55658

>  <Cat> (132)
S1225

>  <Name> (132)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (132)
Vepesid 

>  <Target> (132)
Topoisomerase

>  <Form> (132)
Free Base

>  <CAS> (132)
33419-42-0

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

$$$$
KU-0063794.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (133)
136

>  <Formula> (133)
C25H31N5O4

>  <MolWeight> (133)
465.54474

>  <Cat> (133)
S1226

>  <Name> (133)
Ku-0063794

>  <Synonyms> (133)
N/A

>  <Target> (133)
mTOR 

>  <Form> (133)
Free Base

>  <CAS> (133)
938440-64-3

>  <URL> (133)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (134)
137

>  <Formula> (134)
C28H28ClNO4S

>  <MolWeight> (134)
510.04422

>  <Cat> (134)
S1227

>  <Name> (134)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (134)
Raloxifene Hydrochloride, keoxifene

>  <Target> (134)
Estrogen/progestogen Receptor

>  <Form> (134)
Hydrochloride

>  <CAS> (134)
82640-04-8

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (135)
138

>  <Formula> (135)
C10H13FN5O7P

>  <MolWeight> (135)
365.2116842

>  <Cat> (135)
S1229

>  <Name> (135)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (135)
N/A 

>  <Target> (135)
DNA/RNA Synthesis

>  <Form> (135)
Phosphate

>  <CAS> (135)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/07292114242D

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 10  5  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
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 17 23  2  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> (136)
139

>  <Formula> (136)
C23H24ClN3O5

>  <MolWeight> (136)
457.90676

>  <Cat> (136)
S1231

>  <Name> (136)
Topotecan HCl

>  <Synonyms> (136)
Hycamtin, NSC 609699

>  <Target> (136)
Topoisomerase 

>  <Form> (136)
Hydrochloride

>  <CAS> (136)
119413-54-6

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/07292114242D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 11 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 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> (137)
140

>  <Formula> (137)
C19H26O3

>  <MolWeight> (137)
302.40794

>  <Cat> (137)
S1233

>  <Name> (137)
2-Methoxyestradiol

>  <Synonyms> (137)
2-ME2

>  <Target> (137)
HIF

>  <Form> (137)
Free Base

>  <CAS> (137)
362-07-2

>  <URL> (137)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Letrozole.cdx
csChFnd80/07292114242D

 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
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  1  2  2  0  0  0  0
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  3 10  1  0  0  0  0
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 16  9  1  0  0  0  0
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 10 11  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (138)
141

>  <Formula> (138)
C17H11N5

>  <MolWeight> (138)
285.30274

>  <Cat> (138)
S1235

>  <Name> (138)
Letrozole

>  <Synonyms> (138)
Femara, Piroxicam 

>  <Target> (138)
Aromatase 

>  <Form> (138)
Free Base

>  <CAS> (138)
112809-51-5

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

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/07292114242D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (139)
142

>  <Formula> (139)
C6H6N6O2

>  <MolWeight> (139)
194.15084

>  <Cat> (139)
S1237

>  <Name> (139)
Temozolomide

>  <Synonyms> (139)
Methazolastone, Temodar, Temodal

>  <Target> (139)
DNA/RNA Synthesis

>  <Form> (139)
Free Base

>  <CAS> (139)
85622-93-1

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

$$$$
Agomelatine.cdx
csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (140)
143

>  <Formula> (140)
C15H17NO2

>  <MolWeight> (140)
243.30098

>  <Cat> (140)
S1243

>  <Name> (140)
Agomelatine

>  <Synonyms> (140)
Valdoxan, Melitor, Thymanax

>  <Target> (140)
5-HT Receptor

>  <Form> (140)
Free Base

>  <CAS> (140)
138112-76-2

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

$$$$
MP-470.cdx
csChFnd80/07292114242D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (141)
144

>  <Formula> (141)
C23H21N5O3S

>  <MolWeight> (141)
447.50954

>  <Cat> (141)
S1244

>  <Name> (141)
Amuvatinib (MP-470)

>  <Synonyms> (141)
N/A 

>  <Target> (141)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (141)
Free Base

>  <CAS> (141)
850879-09-3

>  <URL> (141)
http://www.selleckchem.com/products/MP-470.html

$$$$
leflunomide.cdx
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S1247

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Leflunomide

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Arava

>  <Target> (142)
Dehydrogenase

>  <Form> (142)
Free Base

>  <CAS> (142)
75706-12-6

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

$$$$
JNJ-7706621.cdx
csChFnd80/07292114242D

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146

>  <Formula> (143)
C15H12F2N6O3S

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394.3559864

>  <Cat> (143)
S1249

>  <Name> (143)
JNJ-7706621

>  <Synonyms> (143)
N/A 

>  <Target> (143)
CDK, Aurora Kinase

>  <Form> (143)
Free Base

>  <CAS> (143)
443797-96-4

>  <URL> (143)
http://www.selleckchem.com/products/JNJ-7706621.html

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MDV3100.cdx
csChFnd80/07292114242D

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147

>  <Formula> (144)
C21H16F4N4O2S

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S1250

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MDV3100 (Enzalutamide)

>  <Synonyms> (144)
N/A 

>  <Target> (144)
Androgen Receptor, P450

>  <Form> (144)
Free Base

>  <CAS> (144)
915087-33-1

>  <URL> (144)
http://www.selleckchem.com/products/MDV3100.html

$$$$
Dienogest.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (145)
148

>  <Formula> (145)
C20H25NO2

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Dienogest

>  <Synonyms> (145)
Natazia

>  <Target> (145)
Estrogen/progestogen Receptor

>  <Form> (145)
Free Base

>  <CAS> (145)
65928-58-7

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

$$$$
nepafenac.cdx
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Nevanac

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COX

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78281-72-8

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

$$$$
Posaconazole.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (147)
150

>  <Formula> (147)
C37H42F2N8O4

>  <MolWeight> (147)
700.7773864

>  <Cat> (147)
S1257

>  <Name> (147)
Posaconazole

>  <Synonyms> (147)
SCH56592

>  <Target> (147)
P450 (e.g. CYP17)

>  <Form> (147)
Free Base

>  <CAS> (147)
171228-49-2

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

$$$$
Ramelteon.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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 12  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> (148)
152

>  <Formula> (148)
C16H21NO2

>  <MolWeight> (148)
259.34344

>  <Cat> (148)
S1259

>  <Name> (148)
Ramelteon

>  <Synonyms> (148)
TAK-375

>  <Target> (148)
MT Receptor

>  <Form> (148)
Free Base

>  <CAS> (148)
196597-26-9

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

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/07292114242D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (149)
154

>  <Formula> (149)
C22H23ClF3N

>  <MolWeight> (149)
393.8729296

>  <Cat> (149)
S1260

>  <Name> (149)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Synonyms> (149)
Mimpara, Sensipar

>  <Target> (149)
CaSR

>  <Form> (149)
Hydrochloride

>  <CAS> (149)
364782-34-3

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

$$$$
Celecoxib.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (150)
155

>  <Formula> (150)
C17H14F3N3O2S

>  <MolWeight> (150)
381.3721696

>  <Cat> (150)
S1261

>  <Name> (150)
Celecoxib

>  <Synonyms> (150)
Celebrex, Celebra 

>  <Target> (150)
COX

>  <Form> (150)
Free Base

>  <CAS> (150)
169590-42-5

>  <URL> (150)
http://www.selleckchem.com/products/Celecoxib.html

$$$$
BMS-708163.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (151)
156

>  <Formula> (151)
C20H17ClF4N4O4S

>  <MolWeight> (151)
520.8849928

>  <Cat> (151)
S1262

>  <Name> (151)
BMS-708163 (Avagacestat)

>  <Synonyms> (151)
N/A 

>  <Target> (151)
Gamma-secretase

>  <Form> (151)
Free Base

>  <CAS> (151)
1146699-66-2

>  <URL> (151)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
PD173074.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (152)
157

>  <Formula> (152)
C28H41N7O3

>  <MolWeight> (152)
523.67024

>  <Cat> (152)
S1264

>  <Name> (152)
PD173074

>  <Synonyms> (152)
N/A

>  <Target> (152)
FGFR, VEGFR

>  <Form> (152)
Free Base

>  <CAS> (152)
219580-11-7

>  <URL> (152)
http://www.selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (153)
158

>  <Formula> (153)
C24H29N7O5

>  <MolWeight> (153)
495.53096

>  <Cat> (153)
S1266

>  <Name> (153)
WYE-354

>  <Synonyms> (153)
N/A

>  <Target> (153)
mTOR 

>  <Form> (153)
Free Base

>  <CAS> (153)
1062169-56-5

>  <URL> (153)
http://www.selleckchem.com/products/WYE-354.html

$$$$
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    9.8925    6.5178    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
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  8  9  2  0  0  0  0
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  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  2  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
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (154)
159

>  <Formula> (154)
C23H18ClF2N3O3S

>  <MolWeight> (154)
489.9221264

>  <Cat> (154)
S1267

>  <Name> (154)
Vemurafenib (PLX4032, RG7204)

>  <Synonyms> (154)
RO5185426

>  <Target> (154)
Raf 

>  <Form> (154)
Free Base

>  <CAS> (154)
918504-65-1

>  <URL> (154)
http://www.selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/07292114242D

 31 36  0  0  0  0  0  0  0  0999 V2000
    4.6230    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8935    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8935    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3141    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4148    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    5.0778    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  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
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (155)
160

>  <Formula> (155)
C28H28O3

>  <MolWeight> (155)
412.52012

>  <Cat> (155)
S1276

>  <Name> (155)
Adapalene

>  <Synonyms> (155)
Differin

>  <Target> (155)
Retinoid Receptor

>  <Form> (155)
Free Base

>  <CAS> (155)
106685-40-9

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

$$$$
Altretamine.cdx
csChFnd80/07292114242D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    5.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (156)
161

>  <Formula> (156)
C9H18N6

>  <MolWeight> (156)
210.27942

>  <Cat> (156)
S1278

>  <Name> (156)
Altretamine (Hexalen)

>  <Synonyms> (156)
Hexalen

>  <Target> (156)
DNA alkylator

>  <Form> (156)
Free Base

>  <CAS> (156)
645-05-6

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

$$$$
Amisulpride.cdx
csChFnd80/07292114242D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5510    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    3.3296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2982    2.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3214    5.5371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1728    3.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  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
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 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
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 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (157)
162

>  <Formula> (157)
C17H27N3O4S

>  <MolWeight> (157)
369.47898

>  <Cat> (157)
S1280

>  <Name> (157)
Amisulpride

>  <Synonyms> (157)
Solian

>  <Target> (157)
Dopamine Receptor

>  <Form> (157)
Free Base

>  <CAS> (157)
71675-85-9

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

$$$$
Aniracetam.cdx
csChFnd80/07292114242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3341    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0387    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6965    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    2.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  1  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (158)
163

>  <Formula> (158)
C12H13NO3

>  <MolWeight> (158)
219.23652

>  <Cat> (158)
S1281

>  <Name> (158)
Aniracetam

>  <Synonyms> (158)
Draganon, Sarpul, Ampamet

>  <Target> (158)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (158)
Free Base

>  <CAS> (158)
72432-10-1

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

$$$$
Asenapine maleate.cdx
csChFnd80/07292114242D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7046    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    5.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9878    8.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3623    8.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (159)
164

>  <Formula> (159)
C21H20ClNO5

>  <MolWeight> (159)
401.8402

>  <Cat> (159)
S1283

>  <Name> (159)
Asenapine maleate

>  <Synonyms> (159)
Saphris

>  <Target> (159)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (159)
Maleate

>  <CAS> (159)
65576-45-6, 135883-08-8 (Maleic acid)

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

$$$$
Benazepril hydrochloride.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (160)
165

>  <Formula> (160)
C24H29ClN2O5

>  <MolWeight> (160)
460.95046

>  <Cat> (160)
S1284

>  <Name> (160)
Benazepril hydrochloride

>  <Synonyms> (160)
Lotensin

>  <Target> (160)
RAAS

>  <Form> (160)
Hydrochloride

>  <CAS> (160)
86541-74-4

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

$$$$
Bumetanide.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (161)
167

>  <Formula> (161)
C17H20N2O5S

>  <MolWeight> (161)
364.4161

>  <Cat> (161)
S1287

>  <Name> (161)
Bumetanide

>  <Synonyms> (161)
Bumex

>  <Target> (161)
Others

>  <Form> (161)
Free Base

>  <CAS> (161)
28395-03-1

>  <URL> (161)
http://www.selleckchem.com/products/Bumetanide.html

$$$$
Carmofur.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (162)
168

>  <Formula> (162)
C11H16FN3O3

>  <MolWeight> (162)
257.2614432

>  <Cat> (162)
S1289

>  <Name> (162)
Carmofur

>  <Synonyms> (162)
HCFU

>  <Target> (162)
Antimetabolites

>  <Form> (162)
Free Base

>  <CAS> (162)
61422-45-5

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

$$$$
Celastrol.cdx
csChFnd80/07292114242D

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169

>  <Formula> (163)
C29H38O4

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Celastrol

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N/A

>  <Target> (163)
Proteasome

>  <Form> (163)
Free Base

>  <CAS> (163)
34157-83-0

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

$$$$
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csChFnd80/07292114242D

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 14  8  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (164)
170

>  <Formula> (164)
C21H27Cl3N2O3

>  <MolWeight> (164)
461.80968

>  <Cat> (164)
S1291

>  <Name> (164)
Cetirizine Dihydrochloride

>  <Synonyms> (164)
Zyrtec, Reactine

>  <Target> (164)
Histamine Receptor

>  <Form> (164)
Dihydrochloride

>  <CAS> (164)
83881-52-1

>  <URL> (164)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/07292114242D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (165)
172

>  <Formula> (165)
C18H20O2

>  <MolWeight> (165)
268.3502

>  <Cat> (165)
S1859

>  <Name> (165)
Diethylstilbestrol

>  <Synonyms> (165)
Stilbestrol

>  <Target> (165)
Estrogen/progestogen Receptor

>  <Form> (165)
Free Base

>  <CAS> (165)
56-53-1

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

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/07292114242D

 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
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 15 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (166)
175

>  <Formula> (166)
C21H24ClNO

>  <MolWeight> (166)
341.87436

>  <Cat> (166)
S1869

>  <Name> (166)
Dapoxetine hydrochloride (Priligy)

>  <Synonyms> (166)
Priligy, LY-210448 hydrochloride

>  <Target> (166)
5-HT Receptor

>  <Form> (166)
Hydrochloride

>  <CAS> (166)
129938-20-1

>  <URL> (166)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/07292114242D

 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
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    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (167)
176

>  <Formula> (167)
C10H8Cl3N3O

>  <MolWeight> (167)
292.54902

>  <Cat> (167)
S3172

>  <Name> (167)
Anagrelide hydrochloride 

>  <Synonyms> (167)
N/A

>  <Target> (167)
PDE

>  <Form> (167)
Hydrochloride 

>  <CAS> (167)
58579-51-4

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

$$$$
Antipyrine.cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (168)
177

>  <Formula> (168)
C11H12N2O

>  <MolWeight> (168)
188.22578

>  <Cat> (168)
S3173

>  <Name> (168)
Antipyrine

>  <Synonyms> (168)
N/A 

>  <Target> (168)
COX

>  <Form> (168)
Free Base

>  <CAS> (168)
60-80-0

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

$$$$
Deflazacort.cdx
csChFnd80/07292114242D

 36 40  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> (169)
179

>  <Formula> (169)
C25H31NO6

>  <MolWeight> (169)
441.51674

>  <Cat> (169)
S1888

>  <Name> (169)
Deflazacort (Calcort)

>  <Synonyms> (169)
Cortax, Decortil, Deflanil

>  <Target> (169)
Glucocorticoid Receptor

>  <Form> (169)
Free Base

>  <CAS> (169)
14484-47-0

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

$$$$
Nizatidine.cdx
csChFnd80/07292114242D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (170)
180

>  <Formula> (170)
C12H21N5O2S2

>  <MolWeight> (170)
331.45744

>  <Cat> (170)
S1890

>  <Name> (170)
Nizatidine

>  <Synonyms> (170)
Axid

>  <Target> (170)
Histamine Receptor

>  <Form> (170)
Free Base

>  <CAS> (170)
76963-41-2

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

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (171)
183

>  <Formula> (171)
C24H29N5O3

>  <MolWeight> (171)
435.51876

>  <Cat> (171)
S1894

>  <Name> (171)
Valsartan (Diovan)

>  <Synonyms> (171)
N/A 

>  <Target> (171)
RAAS

>  <Form> (171)
Free Base

>  <CAS> (171)
137862-53-4

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

$$$$

csChFnd80/07292114242D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (172)
184

>  <Formula> (172)
C24H40N8O4

>  <MolWeight> (172)
504.6256

>  <Cat> (172)
S1895

>  <Name> (172)
Dipyridamole (Persantine)

>  <Synonyms> (172)
Permole

>  <Target> (172)
PDE

>  <Form> (172)
Free Base

>  <CAS> (172)
58-32-2

>  <URL> (172)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/07292114242D

  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
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    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (173)
185

>  <Formula> (173)
CH4N2O2

>  <MolWeight> (173)
76.05466

>  <Cat> (173)
S1896

>  <Name> (173)
Hydroxyurea (Cytodrox)

>  <Synonyms> (173)
Hydrea, Biosupressin

>  <Target> (173)
DNA/RNA Synthesis

>  <Form> (173)
Free Base

>  <CAS> (173)
127-07-1

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

$$$$
Nicotinamide.cdx
csChFnd80/07292114242D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (174)
188

>  <Formula> (174)
C6H6N2O

>  <MolWeight> (174)
122.12464

>  <Cat> (174)
S1899

>  <Name> (174)
Nicotinamide (Vitamin B3)

>  <Synonyms> (174)
Niacinamide

>  <Target> (174)
Sirtuin

>  <Form> (174)
Free Base

>  <CAS> (174)
98-92-0

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

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/07292114242D

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    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
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    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
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    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
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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
M  END
>  <Mol_ID> (175)
190

>  <Formula> (175)
C14H10Cl2NNaO2

>  <MolWeight> (175)
318.13047

>  <Cat> (175)
S1903

>  <Name> (175)
Diclofenac Sodium

>  <Synonyms> (175)
GP 45840

>  <Target> (175)
COX

>  <Form> (175)
Sodium Salt 

>  <CAS> (175)
15307-79-6

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

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/07292114242D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  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
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  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (176)
191

>  <Formula> (176)
C6H9N3O3

>  <MolWeight> (176)
171.15396

>  <Cat> (176)
S1907

>  <Name> (176)
Metronidazole (Flagyl)

>  <Synonyms> (176)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (176)
DNA/RNA Synthesis

>  <Form> (176)
Free Base

>  <CAS> (176)
443-48-1

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

$$$$
Flutamide .cdx
csChFnd80/07292114242D

 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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 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> (177)
192

>  <Formula> (177)
C11H11F3N2O3

>  <MolWeight> (177)
276.2118496

>  <Cat> (177)
S1908

>  <Name> (177)
Flutamide (Eulexin)

>  <Synonyms> (177)
Flutamin, Drogenil 

>  <Target> (177)
P450

>  <Form> (177)
Free Base

>  <CAS> (177)
13311-84-7

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/07292114242D

 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
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   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  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> (178)
193

>  <Formula> (178)
C24H25FNNaO4

>  <MolWeight> (178)
433.4477732

>  <Cat> (178)
S1909

>  <Name> (178)
Fluvastatin sodium (Lescol)

>  <Synonyms> (178)
Vastin

>  <Target> (178)
HMG-CoA Reductase

>  <Form> (178)
Sodium

>  <CAS> (178)
93957-55-2

>  <URL> (178)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (179)
194

>  <Formula> (179)
C10H11N3O3S

>  <MolWeight> (179)
253.27764

>  <Cat> (179)
S1915

>  <Name> (179)
Sulfamethoxazole

>  <Synonyms> (179)
Gantanol

>  <Target> (179)
Antifection

>  <Form> (179)
Free Base

>  <CAS> (179)
723-46-6

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

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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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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 14 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
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 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (180)
195

>  <Formula> (180)
C11H13N3O3S

>  <MolWeight> (180)
267.30422

>  <Cat> (180)
S1916

>  <Name> (180)
Sulfisoxazole

>  <Synonyms> (180)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (180)
Antifection

>  <Form> (180)
Free Base

>  <CAS> (180)
127-69-5

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

$$$$

csChFnd80/07292114242D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -3.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -11.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (181)
196

>  <Formula> (181)
C25H30ClN3

>  <MolWeight> (181)
407.9788

>  <Cat> (181)
S1917

>  <Name> (181)
Crystal violet 

>  <Synonyms> (181)
Gentian violet, Hexamethyl pararosaniline chloride 

>  <Target> (181)
Others

>  <Form> (181)
quaternary-N chloride salt

>  <CAS> (181)
548-62-9

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

$$$$
HALDOL (haloperidol).cdx
csChFnd80/07292114242D

 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> (182)
197

>  <Formula> (182)
C21H23ClFNO2

>  <MolWeight> (182)
375.8642232

>  <Cat> (182)
S1920

>  <Name> (182)
Haloperidol (Haldol)

>  <Synonyms> (182)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (182)
Dopamine Receptor

>  <Form> (182)
Free Base

>  <CAS> (182)
52-86-8

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

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/07292114242D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    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
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (183)
199

>  <Formula> (183)
C21H27FO6

>  <MolWeight> (183)
394.4338832

>  <Cat> (183)
S1933

>  <Name> (183)
Triamcinolone (Aristocort)

>  <Synonyms> (183)
N/A

>  <Target> (183)
Glucocorticoid Receptor

>  <Form> (183)
Free Base

>  <CAS> (183)
124-94-7

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

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/07292114242D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   10.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630    8.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    9.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
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 40 42  1  0  0  0  0
 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (184)
200

>  <Formula> (184)
C30H24N4O8

>  <MolWeight> (184)
568.53356

>  <Cat> (184)
S3057

>  <Name> (184)
Azilsartan Medoxomil (TAK-491)

>  <Synonyms> (184)
N/A

>  <Target> (184)
RAAS

>  <Form> (184)
Free Base

>  <CAS> (184)
863031-21-4

>  <URL> (184)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Prucalopride.cdx
csChFnd80/07292114242D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0037   10.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  2  0  0  0  0
 10  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21  9  1  0  0  0  0
  9 16  1  0  0  0  0
 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (185)
202

>  <Formula> (185)
C18H26ClN3O3

>  <MolWeight> (185)
367.87034

>  <Cat> (185)
S2875

>  <Name> (185)
Prucalopride

>  <Synonyms> (185)
N/A

>  <Target> (185)
5-HT Receptor

>  <Form> (185)
Free Base

>  <CAS> (185)
179474-81-8

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

$$$$
Cilostazol.cdx
csChFnd80/07292114242D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8231    2.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4169    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3361    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7080    0.9368    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
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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 17  2  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
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (186)
203

>  <Formula> (186)
C20H27N5O2

>  <MolWeight> (186)
369.46068

>  <Cat> (186)
S1294

>  <Name> (186)
Cilostazol

>  <Synonyms> (186)
Pletal

>  <Target> (186)
PDE

>  <Form> (186)
Free Base

>  <CAS> (186)
73963-72-1

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

$$$$
Epothilone A.cdx
csChFnd80/07292114242D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (187)
204

>  <Formula> (187)
C26H39NO6S

>  <MolWeight> (187)
493.65596

>  <Cat> (187)
S1297

>  <Name> (187)
Epothilone A

>  <Synonyms> (187)
N/A

>  <Target> (187)
Microtubule Associated

>  <Form> (187)
Free Base

>  <CAS> (187)
152044-53-6

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

$$$$
Floxuridine.cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (188)
205

>  <Formula> (188)
C9H11FN2O5

>  <MolWeight> (188)
246.1924432

>  <Cat> (188)
S1299

>  <Name> (188)
Floxuridine

>  <Synonyms> (188)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (188)
DNA/RNA Synthesis

>  <Form> (188)
Free Base

>  <CAS> (188)
50-91-9

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

$$$$
Ftorafur.cdx
csChFnd80/07292114242D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    2.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (189)
206

>  <Formula> (189)
C8H9FN2O3

>  <MolWeight> (189)
200.1670632

>  <Cat> (189)
S1300

>  <Name> (189)
Tegafur (FT-207, NSC 148958)

>  <Synonyms> (189)
N/A

>  <Target> (189)
DNA/RNA Synthesis

>  <Form> (189)
Free Base

>  <CAS> (189)
17902-23-7

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

$$$$
1.cdx
csChFnd80/07292114242D

 28 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
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207

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S2156

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LY2886721

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N/A 

>  <Target> (190)
BACE

>  <Form> (190)
Free Base

>  <CAS> (190)
1262036-50-9

>  <URL> (190)
http://www.selleckchem.com/products/LY-2886721.html

$$$$
Ifosfamide.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (191)
208

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C7H15Cl2N2O2P

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261.085961

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S1302

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Ifosfamide

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Mitoxana, Ifex

>  <Target> (191)
DNA/RNA Synthesis

>  <Form> (191)
Free Base

>  <CAS> (191)
3778-73-2

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

$$$$
Megestrol Acetate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (192)
209

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C24H32O4

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384.50848

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S1304

>  <Name> (192)
Megestrol Acetate

>  <Synonyms> (192)
Megace, Megace ES

>  <Target> (192)
Androgen Receptor

>  <Form> (192)
Free Base

>  <CAS> (192)
595-33-5

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

$$$$
Mercaptopurine.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (193)
210

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C5H4N4S

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S1305

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Mercaptopurine (6-MP)

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N/A

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DNA/RNA Synthesis 

>  <Form> (193)
Free Base

>  <CAS> (193)
50-44-2

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

$$$$
Streptozocin.cdx
csChFnd80/07292114242D

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211

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C8H15N3O7

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S1312

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Streptozotocin (STZ)

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NSC-85998

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DNA alkylator

>  <Form> (194)
Free Base

>  <CAS> (194)
18883-66-4

>  <URL> (194)
http://www.selleckchem.com/products/Streptozotocin.html

$$$$
ki16425.cdx
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>  <Mol_ID> (195)
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C23H23ClN2O5S

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S1315

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Ki16425

>  <Synonyms> (195)
N/A

>  <Target> (195)
LPA Receptor

>  <Form> (195)
Free Base

>  <CAS> (195)
355025-24-0 

>  <URL> (195)
http://www.selleckchem.com/products/Ki16425.html

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Alizarin.cdx
csChFnd80/07292114242D

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Alizarin

>  <Synonyms> (196)
Anthraquinonic

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P450 (e.g. CYP17)

>  <Form> (196)
Free Base

>  <CAS> (196)
72-48-0

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

$$$$
Costunolide.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (197)
214

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C15H20O2

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S1319

>  <Name> (197)
Costunolide

>  <Synonyms> (197)
N/A

>  <Target> (197)
Telomerase

>  <Form> (197)
Free Base

>  <CAS> (197)
553-21-9

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

$$$$
Dexamethasone.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (198)
215

>  <Formula> (198)
C22H29FO5

>  <MolWeight> (198)
392.4610632

>  <Cat> (198)
S1322

>  <Name> (198)
Dexamethasone

>  <Synonyms> (198)
Decadron

>  <Target> (198)
IL Receptor

>  <Form> (198)
Free Base

>  <CAS> (198)
18296

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (199)
216

>  <Formula> (199)
C24H29N5O8S

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>  <Cat> (199)
S1324

>  <Name> (199)
Doxazosin mesylate

>  <Synonyms> (199)
Cardura, Carduran 

>  <Target> (199)
Adrenergic Receptor

>  <Form> (199)
Mesylate

>  <CAS> (199)
77883-43-3

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

$$$$
Etodolac.cdx
csChFnd80/07292114242D

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  1  2  2  0  0  0  0
  2  3  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  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
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 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> (200)
217

>  <Formula> (200)
C17H21NO3

>  <MolWeight> (200)
287.35354

>  <Cat> (200)
S1328

>  <Name> (200)
Etodolac (Lodine)

>  <Synonyms> (200)
Lodine, Lodine XL

>  <Target> (200)
COX
COX

>  <Form> (200)
Free Base

>  <CAS> (200)
41340-25-4

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

$$$$
Etomidate.cdx
csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0189    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5319    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    3.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647    3.6032    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0912    4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5624    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0501    5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    5.5162    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
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  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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  1 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (201)
218

>  <Formula> (201)
C14H16N2O2

>  <MolWeight> (201)
244.28904

>  <Cat> (201)
S1329

>  <Name> (201)
Etomidate

>  <Synonyms> (201)
Amidate

>  <Target> (201)
GABA Receptor

>  <Form> (201)
Free Base

>  <CAS> (201)
33125-97-2

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

$$$$
Fluconazole.cdx
csChFnd80/07292114242D

 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
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    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
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    3.4976    5.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4834    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 11 13  1  0  0  0  0
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 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (202)
219

>  <Formula> (202)
C13H12F2N6O

>  <MolWeight> (202)
306.2707864

>  <Cat> (202)
S1331

>  <Name> (202)
Fluconazole

>  <Synonyms> (202)
UK 49858

>  <Target> (202)
P450 (e.g. CYP17)

>  <Form> (202)
Free Base

>  <CAS> (202)
86386-73-4

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

$$$$
Flumazenil.cdx
csChFnd80/07292114242D

 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
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    2.4207    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0926    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4172    0.0000    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  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
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 10 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
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 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> (203)
220

>  <Formula> (203)
C15H14FN3O3

>  <MolWeight> (203)
303.2883632

>  <Cat> (203)
S1332

>  <Name> (203)
Flumazenil

>  <Synonyms> (203)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (203)
GABA Receptor

>  <Form> (203)
Free Base

>  <CAS> (203)
78755-81-4

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/07292114242D

 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
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    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (204)
221

>  <Formula> (204)
C17H19ClF3NO

>  <MolWeight> (204)
345.7870696

>  <Cat> (204)
S1333

>  <Name> (204)
Fluoxetine  HCl

>  <Synonyms> (204)
Prozac, Sarafem

>  <Target> (204)
5-HT Receptor

>  <Form> (204)
Hydrochloride

>  <CAS> (204)
56296-78-7

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

$$$$
Flupirtine maleate.cdx
csChFnd80/07292114242D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (205)
222

>  <Formula> (205)
C19H21FN4O6

>  <MolWeight> (205)
420.3916432

>  <Cat> (205)
S1334

>  <Name> (205)
Flupirtine maleate

>  <Synonyms> (205)
Katadolon

>  <Target> (205)
Antimetabolites

>  <Form> (205)
Maleate

>  <CAS> (205)
75507-68-5

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

$$$$
Gatifloxacin.cdx
csChFnd80/07292114242D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    0.0024    0.0000 O   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  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (206)
223

>  <Formula> (206)
C19H22FN3O4

>  <MolWeight> (206)
375.3940832

>  <Cat> (206)
S1340

>  <Name> (206)
Gatifloxacin

>  <Synonyms> (206)
AM-1155, CG5501, BMS-206584

>  <Target> (206)
Topoisomerase

>  <Form> (206)
Free Base

>  <CAS> (206)
112811-59-3

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

$$$$
Genistein.cdx
csChFnd80/07292114242D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (207)
224

>  <Formula> (207)
C15H10O5

>  <MolWeight> (207)
270.2369

>  <Cat> (207)
S1342

>  <Name> (207)
Genistein

>  <Synonyms> (207)
N/A

>  <Target> (207)
Topoisomerase
EGFR

>  <Form> (207)
Free Base

>  <CAS> (207)
446-72-0

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

$$$$
Ginkgolide B.cdx
csChFnd80/07292114242D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0028    4.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9624    3.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5318    2.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9241    2.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5700    3.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1366    1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770    2.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6075    3.9512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8986    5.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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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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 17 11  1  0  0  0  0
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  3 21  1  6  0  0  0
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 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
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 27 30  1  0  0  0  0
 17 31  1  1  0  0  0
 16 32  2  0  0  0  0
M  END
>  <Mol_ID> (208)
225

>  <Formula> (208)
C20H24O10

>  <MolWeight> (208)
424.39856

>  <Cat> (208)
S1343

>  <Name> (208)
Ginkgolide B

>  <Synonyms> (208)
BN 52021 

>  <Target> (208)
PAFR

>  <Form> (208)
Free Base

>  <CAS> (208)
15291-77-7

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

$$$$
Glimepiride.cdx
csChFnd80/07292114242D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7984    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> (209)
226

>  <Formula> (209)
C24H34N4O5S

>  <MolWeight> (209)
490.61556

>  <Cat> (209)
S1344

>  <Name> (209)
Glimepiride

>  <Synonyms> (209)
Amaryl, Glista OD

>  <Target> (209)
DPP-4

>  <Form> (209)
Free Base

>  <CAS> (209)
93479-97-1

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

$$$$
TG100-115.cdx
csChFnd80/07292114242D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 14 20  2  0  0  0  0
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 24 14  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (210)
227

>  <Formula> (210)
C18H14N6O2

>  <MolWeight> (210)
346.34276

>  <Cat> (210)
S1352

>  <Name> (210)
TG100-115

>  <Synonyms> (210)
N/A

>  <Target> (210)
PI3K

>  <Form> (210)
Free Base

>  <CAS> (210)
677297-51-7

>  <URL> (210)
http://www.selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/07292114242D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  8  9  2  0  0  0  0
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 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (211)
228

>  <Formula> (211)
C16H14F3N3O2S

>  <MolWeight> (211)
369.3614696

>  <Cat> (211)
S1354

>  <Name> (211)
Lansoprazole

>  <Synonyms> (211)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (211)
Proton Pump

>  <Form> (211)
Free Base

>  <CAS> (211)
103577-45-3

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

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/07292114242D

 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
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 10 11  1  0  0  0  0
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 13  7  1  0  0  0  0
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 17  9  1  0  0  0  0
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M  END
>  <Mol_ID> (212)
230

>  <Formula> (212)
C22H23ClN2O2

>  <MolWeight> (212)
382.88322

>  <Cat> (212)
S1358

>  <Name> (212)
Loratadine

>  <Synonyms> (212)
Alavert, Claritin

>  <Target> (212)
Histamine Receptor

>  <Form> (212)
Free Base

>  <CAS> (212)
79794-75-5

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

$$$$
mgcd265.cdx
csChFnd80/07292114242D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (213)
231

>  <Formula> (213)
C26H20FN5O2S2

>  <MolWeight> (213)
517.5977032

>  <Cat> (213)
S1361

>  <Name> (213)
MGCD-265

>  <Synonyms> (213)
N/A

>  <Target> (213)
c-Met, VEGFR, Tie-2 

>  <Form> (213)
Free Base

>  <CAS> (213)
875337-44-3

>  <URL> (213)
http://www.selleckchem.com/products/MGCD-265.html

$$$$
ON-01910.cdx
csChFnd80/07292114242D

 32 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (214)
232

>  <Formula> (214)
C21H24NNaO8S

>  <MolWeight> (214)
473.47193

>  <Cat> (214)
S1362

>  <Name> (214)
Rigosertib (ON-01910)

>  <Synonyms> (214)
ON-01910

>  <Target> (214)
PLK

>  <Form> (214)
Sodium Salt

>  <CAS> (214)
1225497-78-8

>  <URL> (214)
http://www.selleckchem.com/products/ON-01910.html

$$$$
KI8751.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (215)
233

>  <Formula> (215)
C24H18F3N3O4

>  <MolWeight> (215)
469.4126296

>  <Cat> (215)
S1363

>  <Name> (215)
Ki8751

>  <Synonyms> (215)
N/A

>  <Target> (215)
VEGFR, c-Kit, PDGFR

>  <Form> (215)
Free Base

>  <CAS> (215)
228559-41-9

>  <URL> (215)
http://www.selleckchem.com/products/Ki8751.html

$$$$
EpothiloneB.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (216)
234

>  <Formula> (216)
C27H41NO6S

>  <MolWeight> (216)
507.68254

>  <Cat> (216)
S1364

>  <Name> (216)
Patupilone (EPO906, Epothilone B)

>  <Synonyms> (216)
N/A 

>  <Target> (216)
Microtubule Associated

>  <Form> (216)
Free Base

>  <CAS> (216)
152044-54-7

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

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (217)
235

>  <Formula> (217)
C22H19Cl3N8

>  <MolWeight> (217)
501.79886

>  <Cat> (217)
S2924

>  <Name> (217)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (217)
N/A

>  <Target> (217)
PI3K/Akt/mTOR

>  <Form> (217)
Hydrochloride

>  <CAS> (217)
252917-06-9 (free base)

>  <URL> (217)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
BMS707035.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (218)
236

>  <Formula> (218)
C17H19FN4O5S

>  <MolWeight> (218)
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>  <Cat> (218)
S1366

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BMS-707035

>  <Synonyms> (218)
N/A

>  <Target> (218)
Integrase

>  <Form> (218)
Free Base

>  <CAS> (218)
729607-74-3

>  <URL> (218)
http://www.selleckchem.com/products/BMS-707035.html

$$$$
Amonafide.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (219)
237

>  <Formula> (219)
C16H17N3O2

>  <MolWeight> (219)
283.32508

>  <Cat> (219)
S1367

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Amonafide

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AS1413, Xanafide, Quinamed

>  <Target> (219)
Topoisomerase

>  <Form> (219)
Free Base

>  <CAS> (219)
69408-81-7

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

$$$$
Acitretin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (220)
238

>  <Formula> (220)
C21H26O3

>  <MolWeight> (220)
326.42934

>  <Cat> (220)
S1368

>  <Name> (220)
Acitretin

>  <Synonyms> (220)
Etretin, RO 10-1670

>  <Target> (220)
Retinoid Receptor

>  <Form> (220)
Free Base

>  <CAS> (220)
55079-83-9

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

$$$$
Gestodene.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (221)
239

>  <Formula> (221)
C21H26O2

>  <MolWeight> (221)
310.42994

>  <Cat> (221)
S1376

>  <Name> (221)
Gestodene

>  <Synonyms> (221)
N/A

>  <Target> (221)
Estrogen/progestogen Receptor

>  <Form> (221)
Free Base

>  <CAS> (221)
60282-87-3

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

$$$$
Drospirenone.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (222)
240

>  <Formula> (222)
C24H30O3

>  <MolWeight> (222)
366.4932

>  <Cat> (222)
S1377

>  <Name> (222)
Drospirenone

>  <Synonyms> (222)
Angeliq

>  <Target> (222)
Estrogen/progestogen Receptor

>  <Form> (222)
Free Base

>  <CAS> (222)
67392-87-4

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

$$$$
Mosapride citrate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (223)
244

>  <Formula> (223)
C27H33ClFN3O10

>  <MolWeight> (223)
614.0164232

>  <Cat> (223)
S1385

>  <Name> (223)
Mosapride citrate

>  <Synonyms> (223)
TAK-370, AS-4370, Gasmot

>  <Target> (223)
5-HT Receptor

>  <Form> (223)
Citrate

>  <CAS> (223)
112885-42-4

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (224)
245

>  <Formula> (224)
C21H25N5O8S2

>  <MolWeight> (224)
539.5819

>  <Cat> (224)
S1386

>  <Name> (224)
Nafamostat mesylate

>  <Synonyms> (224)
Futhan, FUT-175

>  <Target> (224)
Proteasome

>  <Form> (224)
Dimesylate

>  <CAS> (224)
82956-11-4

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

$$$$
Omeprazole.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (225)
247

>  <Formula> (225)
C17H19N3O3S

>  <MolWeight> (225)
345.41606

>  <Cat> (225)
S1389

>  <Name> (225)
Omeprazole (Prilosec)

>  <Synonyms> (225)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (225)
Proton Pump, ATPase

>  <Form> (225)
Free Base

>  <CAS> (225)
73590-58-6

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

$$$$
Pelitinib.cdx
csChFnd80/07292114242D

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 29 33  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (226)
249

>  <Formula> (226)
C24H23ClFN5O2

>  <MolWeight> (226)
467.9231232

>  <Cat> (226)
S1392

>  <Name> (226)
Pelitinib (EKB-569)

>  <Synonyms> (226)
WAY-EKB 569

>  <Target> (226)
EGFR

>  <Form> (226)
Free Base

>  <CAS> (226)
257933-82-7

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

$$$$
Pizotifen malate.cdx
csChFnd80/07292114242D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 14  3  1  0  0  0  0
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M  END
>  <Mol_ID> (227)
250

>  <Formula> (227)
C23H27NO5S

>  <MolWeight> (227)
429.52918

>  <Cat> (227)
S1394

>  <Name> (227)
Pizotifen malate

>  <Synonyms> (227)
BC-105

>  <Target> (227)
5-HT Receptor

>  <Form> (227)
Malate

>  <CAS> (227)
1201595

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

$$$$
resveratrol.cdx
csChFnd80/07292114242D

 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
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   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (228)
251

>  <Formula> (228)
C14H12O3

>  <MolWeight> (228)
228.24328

>  <Cat> (228)
S1396

>  <Name> (228)
Resveratrol

>  <Synonyms> (228)
N/A

>  <Target> (228)
Sirtuin

>  <Form> (228)
Free Base

>  <CAS> (228)
501-36-0

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

$$$$
Rocuronium bromide.cdx
csChFnd80/07292114242D

 43 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (229)
252

>  <Formula> (229)
C32H53BrN2O4

>  <MolWeight> (229)
609.67822

>  <Cat> (229)
S1397

>  <Name> (229)
Rocuronium bromide

>  <Synonyms> (229)
Zemuron, Esmeron

>  <Target> (229)
AChR

>  <Form> (229)
Bromide

>  <CAS> (229)
119302-91-9

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

$$$$
Tenofovir(PMPA).cdx
csChFnd80/07292114242D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (230)
254

>  <Formula> (230)
C9H14N5O4P

>  <MolWeight> (230)
287.212321

>  <Cat> (230)
S1401

>  <Name> (230)
Tenofovir (Viread)

>  <Synonyms> (230)
Viread

>  <Target> (230)
Reverse Transcriptase

>  <Form> (230)
Free Base

>  <CAS> (230)
147127-20-6

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

$$$$
S1130.cdx
csChFnd80/07292114242D

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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (231)
255

>  <Formula> (231)
C20H19BrN4O3

>  <MolWeight> (231)
443.29386

>  <Cat> (231)
S1130

>  <Name> (231)
YM155 (Sepantronium Bromide)

>  <Synonyms> (231)
N/A

>  <Target> (231)
Survivin

>  <Form> (231)
Bromide

>  <CAS> (231)
781661-94-7

>  <URL> (231)
http://www.selleckchem.com/products/YM155.html

$$$$
Tigecycline.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (232)
256

>  <Formula> (232)
C29H39N5O8

>  <MolWeight> (232)
585.64866

>  <Cat> (232)
S1403

>  <Name> (232)
Tigecycline

>  <Synonyms> (232)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (232)
Antifection

>  <Form> (232)
Free Base

>  <CAS> (232)
220620-09-7

>  <URL> (232)
http://www.selleckchem.com/products/Tigecycline.html

$$$$
Trilostane.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (233)
257

>  <Formula> (233)
C20H27NO3

>  <MolWeight> (233)
329.43328

>  <Cat> (233)
S1404

>  <Name> (233)
Trilostane

>  <Synonyms> (233)
Vetoryl

>  <Target> (233)
Dehydrogenase

>  <Form> (233)
Free Base

>  <CAS> (233)
13647-35-3

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

$$$$
Vecuronium Bromide.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (234)
258

>  <Formula> (234)
C34H57BrN2O4

>  <MolWeight> (234)
637.73138

>  <Cat> (234)
S1405

>  <Name> (234)
Vecuronium Bromide

>  <Synonyms> (234)
Norcuron, Org NC 45

>  <Target> (234)
AChR

>  <Form> (234)
Bromide

>  <CAS> (234)
50700-72-6

>  <URL> (234)
http://www.selleckchem.com/products/Vecuronium-Bromide.html#

$$$$
bimatoprost.cdx
csChFnd80/07292114242D

 30 31  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 13 12  1  1  0  0  0
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 14 15  1  0  0  0  0
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 17 13  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (235)
259

>  <Formula> (235)
C25H37NO4

>  <MolWeight> (235)
415.56558

>  <Cat> (235)
S1407

>  <Name> (235)
Bimatoprost

>  <Synonyms> (235)
Lumigan

>  <Target> (235)
Immunology & Inflammation related

>  <Form> (235)
Free Base

>  <CAS> (235)
155206-00-1

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

$$$$
Linezolid.cdx
csChFnd80/07292114242D

 24 26  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
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 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
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 18  7  1  0  0  0  0
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M  END
>  <Mol_ID> (236)
260

>  <Formula> (236)
C16H20FN3O4

>  <MolWeight> (236)
337.3461032

>  <Cat> (236)
S1408

>  <Name> (236)
Linezolid (Zyvox)

>  <Synonyms> (236)
Zyvoxid, Zyvoxam

>  <Target> (236)
Antifection

>  <Form> (236)
Free Base

>  <CAS> (236)
165800-03-3

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

$$$$
Alfuzosin HCl.cdx
csChFnd80/07292114242D

 29 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> (237)
261

>  <Formula> (237)
C19H28ClN5O4

>  <MolWeight> (237)
425.90972

>  <Cat> (237)
S1409

>  <Name> (237)
Alfuzosin hydrochloride (Uroxatral)

>  <Synonyms> (237)
Uroxatral

>  <Target> (237)
Adrenergic Receptor

>  <Form> (237)
Hydrochloride

>  <CAS> (237)
81403-68-1

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

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/07292114242D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (238)
263

>  <Formula> (238)
C5H10ClNO3

>  <MolWeight> (238)
167.5908

>  <Cat> (238)
S2553

>  <Name> (238)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (238)
Levulan, ALA

>  <Target> (238)
Others

>  <Form> (238)
Hydrochloride

>  <CAS> (238)
1297222

>  <URL> (238)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/07292114242D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (239)
264

>  <Formula> (239)
C11H14ClNO3

>  <MolWeight> (239)
243.68676

>  <Cat> (239)
S1422

>  <Name> (239)
Droxinostat

>  <Synonyms> (239)
N/A

>  <Target> (239)
HDAC 

>  <Form> (239)
Free Base

>  <CAS> (239)
99873-43-5

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

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/07292114242D

 33 33  0  0  0  0  0  0  0  0999 V2000
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    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0878    3.4964    0.0000 Cl  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
M  END
>  <Mol_ID> (240)
265

>  <Formula> (240)
C24H35Cl2N3O4

>  <MolWeight> (240)
500.4584

>  <Cat> (240)
S1425

>  <Name> (240)
Ranolazine dihydrochloride

>  <Synonyms> (240)
RS 43285-193, RS-43285, Ranexa, renolazine 

>  <Target> (240)
Calcium Channel

>  <Form> (240)
Dihydrochloride

>  <CAS> (240)
95635-56-6

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

$$$$
Repaglinide.cdx
csChFnd80/07292114242D

 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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  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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 23 24  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> (241)
266

>  <Formula> (241)
C27H36N2O4

>  <MolWeight> (241)
452.58574

>  <Cat> (241)
S1426

>  <Name> (241)
Repaglinide

>  <Synonyms> (241)
Prandin, GlucoNorm, NovoNorm

>  <Target> (241)
Potassium Channel

>  <Form> (241)
Free Base

>  <CAS> (241)
135062-02-1

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

$$$$
Rolipram.cdx
csChFnd80/07292114242D

 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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  4  5  1  0  0  0  0
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 13  7  1  0  0  0  0
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 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> (242)
267

>  <Formula> (242)
C16H21NO3

>  <MolWeight> (242)
275.34284

>  <Cat> (242)
S1430

>  <Name> (242)
Rolipram

>  <Synonyms> (242)
N/A

>  <Target> (242)
PDE

>  <Form> (242)
Free Base

>  <CAS> (242)
61413-54-5

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

$$$$
Sildenafil citrate.cdx
csChFnd80/07292114242D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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 29 23  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
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M  END
>  <Mol_ID> (243)
269

>  <Formula> (243)
C28H38N6O11S

>  <MolWeight> (243)
666.69992

>  <Cat> (243)
S1431

>  <Name> (243)
Sildenafil citrate

>  <Synonyms> (243)
Viagra, Revatio 

>  <Target> (243)
PDE

>  <Form> (243)
Citrate

>  <CAS> (243)
171599-83-0

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

$$$$

csChFnd80/07292114242D

 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
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   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
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    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  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> (244)
270

>  <Formula> (244)
C18H27N3O6S

>  <MolWeight> (244)
413.48848

>  <Cat> (244)
S1432

>  <Name> (244)
Sumatriptan succinate

>  <Synonyms> (244)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (244)
5-HT Receptor

>  <Form> (244)
Succinate

>  <CAS> (244)
103628-48-4

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

$$$$
Tianeptine sodium salt.cdx
csChFnd80/07292114242D

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.8404   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    8.4457    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2998    8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073   10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   11.2799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   11.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920    8.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034   10.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245   12.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   12.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0041    3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.8964    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.4832    9.0707    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  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  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  5  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  2  0  0  0  0
  1 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  2  1  0  0  0  0
  3 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  2  0  0  0  0
 26 28  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <Mol_ID> (245)
271

>  <Formula> (245)
C21H24ClN2NaO4S

>  <MolWeight> (245)
458.93403

>  <Cat> (245)
S1436

>  <Name> (245)
Tianeptine sodium

>  <Synonyms> (245)
Stablon, Coaxil, Tatinol

>  <Target> (245)
5-HT Receptor

>  <Form> (245)
Sodium Salt

>  <CAS> (245)
30123-17-2

>  <URL> (245)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

$$$$
Topiramate.cdx
csChFnd80/07292114242D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (246)
272

>  <Formula> (246)
C12H21NO8S

>  <MolWeight> (246)
339.36204

>  <Cat> (246)
S1438

>  <Name> (246)
Topiramate

>  <Synonyms> (246)
Topamax

>  <Target> (246)
Carbonic Anhydrase

>  <Form> (246)
Free Base

>  <CAS> (246)
97240-79-4

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

$$$$
Tranilast.cdx
csChFnd80/07292114242D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    6.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  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  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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (247)
273

>  <Formula> (247)
C18H17NO5

>  <MolWeight> (247)
327.33128

>  <Cat> (247)
S1439

>  <Name> (247)
Tranilast (SB 252218)

>  <Synonyms> (247)
Rizaben, MK 341, Tranpro

>  <Target> (247)
Immunology & Inflammation related

>  <Form> (247)
Free Base

>  <CAS> (247)
53902-12-8
53902-12-8

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

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/07292114242D

 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
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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> (248)
274

>  <Formula> (248)
C17H28ClNO2

>  <MolWeight> (248)
313.86272

>  <Cat> (248)
S1441

>  <Name> (248)
Venlafaxine HCl

>  <Synonyms> (248)
Effexor, Efexor 

>  <Target> (248)
5-HT Receptor

>  <Form> (248)
Hydrochloride

>  <CAS> (248)
99300-78-4

>  <URL> (248)
http://www.selleckchem.com/products/Venlafaxine-hydrochloride.html

$$$$
Voriconazole.cdx
csChFnd80/07292114242D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (249)
275

>  <Formula> (249)
C16H14F3N5O

>  <MolWeight> (249)
349.3104696

>  <Cat> (249)
S1442

>  <Name> (249)
Voriconazole

>  <Synonyms> (249)
Vfend

>  <Target> (249)
P450

>  <Form> (249)
Free Base

>  <CAS> (249)
137234-62-9

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

$$$$
Zileuton.cdx
csChFnd80/07292114242D

 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
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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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  8 10  1  0  0  0  0
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 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> (250)
276

>  <Formula> (250)
C11H12N2O2S

>  <MolWeight> (250)
236.29018

>  <Cat> (250)
S1443

>  <Name> (250)
Zileuton

>  <Synonyms> (250)
ZYFLO

>  <Target> (250)
Lipoxygenase

>  <Form> (250)
Free Base

>  <CAS> (250)
111406-87-2

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

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/07292114242D

 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
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   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 23 18  2  0  0  0  0
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 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> (251)
277

>  <Formula> (251)
C21H22Cl2N4OS

>  <MolWeight> (251)
449.39658

>  <Cat> (251)
S1444

>  <Name> (251)
Ziprasidone hydrochloride

>  <Synonyms> (251)
Geodon, Zeldox

>  <Target> (251)
5-HT Receptor,Dopamine Receptor

>  <Form> (251)
Hydrochloride

>  <CAS> (251)
122883-93-6

>  <URL> (251)
http://www.selleckchem.com/products/Ziprasidone-hydrochloride.html

$$$$
Zonisamide.cdx
csChFnd80/07292114242D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5331    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4004    1.8547    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
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  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (252)
278

>  <Formula> (252)
C8H8N2O3S

>  <MolWeight> (252)
212.22572

>  <Cat> (252)
S1445

>  <Name> (252)
Zonisamide

>  <Synonyms> (252)
Zonegran

>  <Target> (252)
Sodium Channel

>  <Form> (252)
Free Base

>  <CAS> (252)
68291-97-4

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/07292114242D

 42 46  0  0  0  0  0  0  0  0999 V2000
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 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (253)
279

>  <Formula> (253)
C31H31ClFN7O2

>  <MolWeight> (253)
588.0749432

>  <Cat> (253)
S1451

>  <Name> (253)
Aurora A Inhibitor I

>  <Synonyms> (253)
N/A

>  <Target> (253)
Aurora Kinase

>  <Form> (253)
Free Base

>  <CAS> (253)
1158838-45-9

>  <URL> (253)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/07292114242D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (254)
280

>  <Formula> (254)
C30H33ClN4O2

>  <MolWeight> (254)
517.06162

>  <Cat> (254)
S1452

>  <Name> (254)
Ispinesib (SB-715992)

>  <Synonyms> (254)
N/A 

>  <Target> (254)
Kinesin

>  <Form> (254)
Free Base

>  <CAS> (254)
336113-53-2

>  <URL> (254)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
Tipifarnib.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (255)
281

>  <Formula> (255)
C27H22Cl2N4O

>  <MolWeight> (255)
489.39578

>  <Cat> (255)
S1453

>  <Name> (255)
Tipifarnib (Zarnestra)

>  <Synonyms> (255)
R115777

>  <Target> (255)
Farnesyltransferase, Ras

>  <Form> (255)
Free Base

>  <CAS> (255)
192185-72-1

>  <URL> (255)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

$$$$
PHA-6806320.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (256)
282

>  <Formula> (256)
C28H35N7O2

>  <MolWeight> (256)
501.6232

>  <Cat> (256)
S1454

>  <Name> (256)
PHA-680632

>  <Synonyms> (256)
N/A

>  <Target> (256)
Aurora Kinase

>  <Form> (256)
Free Base

>  <CAS> (256)
398493-79-3

>  <URL> (256)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
untitled.cdx
csChFnd80/07292114242D

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ETA Receptor

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Free Base

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186497-07-4

>  <URL> (257)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

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Thiazovivin.cdx
csChFnd80/07292114242D

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C15H13N5OS

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Thiazovivin

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ROCK

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Free Base

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1226056-71-8

>  <URL> (258)
http://www.selleckchem.com/products/Thiazovivin.html

$$$$
sp600125.cdx
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N/A

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JNK

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Free Base

>  <CAS> (259)
129-56-6

>  <URL> (259)
http://www.selleckchem.com/products/SP600125.html

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FG-4592.cdx
csChFnd80/07292114242D

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287

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C19H16N2O5

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352.34074

>  <Cat> (260)
S1007

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Roxadustat (FG-4592)

>  <Synonyms> (260)
N/A 

>  <Target> (260)
HIF

>  <Form> (260)
Free Base

>  <CAS> (260)
808118-40-3

>  <URL> (260)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Calcitriol .cdx
csChFnd80/07292114242D

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288

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Calcitriol (Rocaltrol)

>  <Synonyms> (261)
Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol 

>  <Target> (261)
Others

>  <Form> (261)
Free Base

>  <CAS> (261)
32222-06-3

>  <URL> (261)
http://www.selleckchem.com/products/Calcitriol-(Rocaltrol).html

$$$$
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>  <Mol_ID> (262)
289

>  <Formula> (262)
C28H44O2

>  <MolWeight> (262)
412.64776

>  <Cat> (262)
S1467

>  <Name> (262)
Doxercalciferol (Hectorol)

>  <Synonyms> (262)
Hectorol

>  <Target> (262)
Vitamin

>  <Form> (262)
Free Base

>  <CAS> (262)
54573-75-0

>  <URL> (262)
http://www.selleckchem.com/products/Doxercalciferol(Hectorol).html

$$$$
Alfacalcidol.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (263)
290

>  <Formula> (263)
C27H44O2

>  <MolWeight> (263)
400.63706

>  <Cat> (263)
S1468

>  <Name> (263)
Alfacalcidol

>  <Synonyms> (263)
Alpha D3, Etalpha

>  <Target> (263)
Vitamin

>  <Form> (263)
Free Base

>  <CAS> (263)
41294-56-8

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

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (264)
291

>  <Formula> (264)
C21H25ClFN3O4

>  <MolWeight> (264)
437.8923032

>  <Cat> (264)
S1465

>  <Name> (264)
Moxifloxacin hydrochloride

>  <Synonyms> (264)
Avelox, Avalox

>  <Target> (264)
Topoisomerase

>  <Form> (264)
Hydrochloride

>  <CAS> (264)
186826-86-8

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

$$$$
TSU-68 (SU6668).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (265)
293

>  <Formula> (265)
C18H18N2O3

>  <MolWeight> (265)
310.34712

>  <Cat> (265)
S1470

>  <Name> (265)
Orantinib (TSU-68, SU6668)

>  <Synonyms> (265)
NSC 702827

>  <Target> (265)
VEGFR, PDGFR , FGFR 

>  <Form> (265)
Free Base

>  <CAS> (265)
252916-29-3

>  <URL> (265)
http://www.selleckchem.com/products/TSU-68(SU6668).html

$$$$
GSK429286A.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (270)
299

>  <Formula> (270)
C32H34Cl3F2N3O2

>  <MolWeight> (270)
636.9870664

>  <Cat> (270)
S1481

>  <Name> (270)
LY335979 (Zosuquidar trihydrochloride)

>  <Synonyms> (270)
RS-33295-198

>  <Target> (270)
P-gp

>  <Form> (270)
Trihydrochlorid

>  <CAS> (270)
167465-36-3

>  <URL> (270)
http://www.selleckchem.com/products/LY335979.html

$$$$
Iloperidone.cdx
csChFnd80/07292114242D

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301

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C24H27FN2O4

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426.4805832

>  <Cat> (271)
S1483

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Iloperidone (Fanapt)

>  <Synonyms> (271)
Fanapta, Zomaril 

>  <Target> (271)
5-HT Receptor

>  <Form> (271)
Free Base

>  <CAS> (271)
133454-47-4

>  <URL> (271)
http://www.selleckchem.com/products/Iloperidone(Fanapt).html

$$$$
MC-1568.cdx
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C17H15FN2O3

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MC1568

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N/A

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HDAC 

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Free Base

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852475-26-4

>  <URL> (272)
http://www.selleckchem.com/products/MC1568.html

$$$$
HMN-214.cdx
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>  <Mol_ID> (273)
303

>  <Formula> (273)
C22H20N2O5S

>  <MolWeight> (273)
424.4696

>  <Cat> (273)
S1485

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HMN-214

>  <Synonyms> (273)
N/A

>  <Target> (273)
PLK 

>  <Form> (273)
Free Base

>  <CAS> (273)
173529-46-9 

>  <URL> (273)
http://www.selleckchem.com/products/HMN-214.html

$$$$
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>  <Mol_ID> (274)
304

>  <Formula> (274)
C27H32N6

>  <MolWeight> (274)
440.58318

>  <Cat> (274)
S1486

>  <Name> (274)
AEE788 (NVP-AEE788)

>  <Synonyms> (274)
N/A 

>  <Target> (274)
EGFR, Flt, VEGFR, HER2

>  <Form> (274)
Free Base

>  <CAS> (274)
497839-62-0

>  <URL> (274)
http://www.selleckchem.com/products/AEE788.html

$$$$
PHA-793887.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (275)
305

>  <Formula> (275)
C19H31N5O2

>  <MolWeight> (275)
361.48174

>  <Cat> (275)
S1487

>  <Name> (275)
PHA-793887

>  <Synonyms> (275)
N/A

>  <Target> (275)
CDK

>  <Form> (275)
Free Base

>  <CAS> (275)
718630-59-2

>  <URL> (275)
http://www.selleckchem.com/products/PHA-793887.html

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (276)
306

>  <Formula> (276)
C17H26ClN3O2S

>  <MolWeight> (276)
371.92524

>  <Cat> (276)
S1488

>  <Name> (276)
Naratriptan HCl

>  <Synonyms> (276)
Amerge, Naramig

>  <Target> (276)
5-HT Receptor

>  <Form> (276)
Hydrochloride

>  <CAS> (276)
143388-64-1

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

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (277)
307

>  <Formula> (277)
C14H16ClN3O4S2

>  <MolWeight> (277)
389.87754

>  <Cat> (277)
S1489

>  <Name> (277)
PIK-93

>  <Synonyms> (277)
N/A

>  <Target> (277)
PI3K, VEGFR

>  <Form> (277)
Free Base

>  <CAS> (277)
593960-11-3

>  <URL> (277)
http://www.selleckchem.com/products/PIK-93.html

$$$$
AP24534.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (278)
308

>  <Formula> (278)
C29H27F3N6O

>  <MolWeight> (278)
532.5594896

>  <Cat> (278)
S1490

>  <Name> (278)
Ponatinib (AP24534)

>  <Synonyms> (278)
N/A 

>  <Target> (278)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (278)
Free Base

>  <CAS> (278)
943319-70-8

>  <URL> (278)
http://www.selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/07292114242D

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    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> (279)
309

>  <Formula> (279)
C10H12FN5O4

>  <MolWeight> (279)
285.2317832

>  <Cat> (279)
S1491

>  <Name> (279)
Fludarabine (Fludara)

>  <Synonyms> (279)
F-ara-A, NSC 118218 

>  <Target> (279)
STAT, DNA/RNA Synthesis

>  <Form> (279)
Free Base

>  <CAS> (279)
21679-14-1

>  <URL> (279)
http://www.selleckchem.com/products/Fludarabine(Fludara).html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/07292114242D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  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
    4.8455    1.4000    0.0000 F   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    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (280)
310

>  <Formula> (280)
C22H29FO5

>  <MolWeight> (280)
392.4610632

>  <Cat> (280)
S1500

>  <Name> (280)
Betamethasone (Celestone)

>  <Synonyms> (280)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (280)
Glucocorticoid Receptor

>  <Form> (280)
Free Base

>  <CAS> (280)
378-44-9

>  <URL> (280)
http://www.selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/07292114242D

 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> (281)
311

>  <Formula> (281)
C23H31NO7

>  <MolWeight> (281)
433.49474

>  <Cat> (281)
S1501

>  <Name> (281)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (281)
CellCept, RS 61443, TM-MMF

>  <Target> (281)
Dehydrogenase

>  <Form> (281)
Free Base

>  <CAS> (281)
128794-94-5

>  <URL> (281)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/07292114242D

 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> (282)
312

>  <Formula> (282)
C10H14N4O4

>  <MolWeight> (282)
254.24256

>  <Cat> (282)
S1504

>  <Name> (282)
Dyphylline (Dilor)

>  <Synonyms> (282)
Neothylline, Lufyllin, diprophylline

>  <Target> (282)
PDE

>  <Form> (282)
Free Base

>  <CAS> (282)
479-18-5

>  <URL> (282)
http://www.selleckchem.com/products/Dyphylline(Dilor).html

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/07292114242D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.5792    3.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5792    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    3.3765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5927    4.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    0.9900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523    1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    5.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    7.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    5.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    7.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   10.1420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    9.7503    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  1  1  0  0  0  0
  1  5  1  1  0  0  0
  4  6  1  6  0  0  0
  2  7  2  0  0  0  0
  3  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 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
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 17 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 17  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (283)
313

>  <Formula> (283)
C13H17N5O8S2

>  <MolWeight> (283)
435.43278

>  <Cat> (283)
S1505

>  <Name> (283)
Aztreonam (Azactam, Cayston)

>  <Synonyms> (283)
Monobactam, SQ 26776, Squibb 26776 

>  <Target> (283)
Antifection

>  <Form> (283)
Free Base

>  <CAS> (283)
78110-38-0

>  <URL> (283)
http://www.selleckchem.com/products/Aztreonam(Azactam).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/07292114242D

 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
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914913-88-5

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934162-61-5

>  <URL> (292)
http://www.selleckchem.com/products/A-966492.html

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Hesperadin .cdx
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324

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C29H32N4O3S

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Hesperadin

>  <Synonyms> (293)
N/A

>  <Target> (293)
Aurora Kinase

>  <Form> (293)
Free Base

>  <CAS> (293)
422513-13-1

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

$$$$
BIX02188.cdx
csChFnd80/07292114242D

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BIX 02188

>  <Synonyms> (294)
N/A

>  <Target> (294)
MEK 

>  <Form> (294)
Free Base

>  <CAS> (294)
1094614-84-2

>  <URL> (294)
http://www.selleckchem.com/products/BIX-02188.html

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/07292114242D

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328

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>  <Synonyms> (295)
N/A 

>  <Target> (295)
AChR

>  <Form> (295)
HBr

>  <CAS> (295)
133099-07-7

>  <URL> (295)
http://www.selleckchem.com/products/darifenacin-hydrobromide.html

$$$$
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Chk

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860352-01-8

>  <URL> (297)
http://www.selleckchem.com/products/AZD7762.html

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Syk 

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841290-80-0

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http://www.selleckchem.com/products/R406(free-base).html

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117570-53-3

>  <URL> (299)
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    2.4207    6.2927    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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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18  1  1  1  0  0  0
 20 24  1  1  0  0  0
 22 25  1  1  0  0  0
 21 26  1  6  0  0  0
 23 27  1  6  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (301)
334

>  <Formula> (301)
C21H25ClO6

>  <MolWeight> (301)
408.8726

>  <Cat> (301)
S1548

>  <Name> (301)
Dapagliflozin

>  <Synonyms> (301)
BMS-512148

>  <Target> (301)
SGLT 

>  <Form> (301)
Free Base

>  <CAS> (301)
461432-26-8

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

$$$$
Pimobendan.cdx
csChFnd80/07292114242D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  2  0  0  0  0
 11 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 11  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  2  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <Mol_ID> (302)
335

>  <Formula> (302)
C19H18N4O2

>  <MolWeight> (302)
334.37182

>  <Cat> (302)
S1550

>  <Name> (302)
Pimobendan (Vetmedin)

>  <Synonyms> (302)
Acardi, pimobendane

>  <Target> (302)
PDE

>  <Form> (302)
Free Base

>  <CAS> (302)
74150-27-9

>  <URL> (302)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/07292114242D

 28 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
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    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4446    8.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (303)
337

>  <Formula> (303)
C22H25Cl2N3O

>  <MolWeight> (303)
418.3594

>  <Cat> (303)
S2552

>  <Name> (303)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (303)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (303)
Histamine Receptor

>  <Form> (303)
Hydrochloride

>  <CAS> (303)
79307-93-0

>  <URL> (303)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
Clarithromycin.cdx
csChFnd80/07292114242D

 52 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (304)
338

>  <Formula> (304)
C38H69NO13

>  <MolWeight> (304)
747.95336

>  <Cat> (304)
S2555

>  <Name> (304)
Clarithromycin (Biaxin, Klacid)

>  <Synonyms> (304)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

>  <Target> (304)
P450

>  <Form> (304)
Free Base

>  <CAS> (304)
81103-11-9

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

$$$$
AZD 8055.cdx
csChFnd80/07292114242D

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1009298-09-2

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http://www.selleckchem.com/products/AZD8055.html

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Akt, PDK-1

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1191951-57-1

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Sodium

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69-52-3

>  <URL> (308)
http://www.selleckchem.com/products/ampicillin-sodium.html

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>  <Form> (309)
Free Base

>  <CAS> (309)
286370-15-8

>  <URL> (309)
http://www.selleckchem.com/products/KRN-633.html

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AT7867

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N/A

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Akt, S6 kinase

>  <Form> (310)
Free Base

>  <CAS> (310)
857531-00-1

>  <URL> (310)
http://www.selleckchem.com/products/AT7867.html

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BMS 777607

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N/A 

>  <Target> (311)
c-Met

>  <Form> (311)
Free Base

>  <CAS> (311)
1025720-94-8

>  <URL> (311)
http://www.selleckchem.com/products/BMS-777607.html

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VX-809 (Lumacaftor)

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>  <Target> (312)
CFTR

>  <Form> (312)
Free Base

>  <CAS> (312)
936727-05-8

>  <URL> (312)
http://www.selleckchem.com/products/VX-809.html

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TNF-alpha, COX

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19171-19-8

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M  END
>  <Mol_ID> (314)
348

>  <Formula> (314)
C16H13BrF3IN2O4

>  <MolWeight> (314)
561.0890996

>  <Cat> (314)
S1568

>  <Name> (314)
PD318088

>  <Synonyms> (314)
N/A

>  <Target> (314)
MEK 

>  <Form> (314)
Free Base

>  <CAS> (314)
391210-00-7 

>  <URL> (314)
http://www.selleckchem.com/products/PD318088.html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (315)
349

>  <Formula> (315)
C21H21NO2S

>  <MolWeight> (315)
351.46194

>  <Cat> (315)
S1569

>  <Name> (315)
Tazarotene (Avage)

>  <Synonyms> (315)
Tazorac, Avage, Zora

>  <Target> (315)
Retinoid Receptor

>  <Form> (315)
Free Base

>  <CAS> (315)
118292-40-3

>  <URL> (315)
http://www.selleckchem.com/products/Tazarotene(Avage).html

$$$$
KU-60019.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (316)
350

>  <Formula> (316)
C30H33N3O5S

>  <MolWeight> (316)
547.66512

>  <Cat> (316)
S1570

>  <Name> (316)
KU-60019

>  <Synonyms> (316)
N/A

>  <Target> (316)
ATM 

>  <Form> (316)
Free Base

>  <CAS> (316)
925701-49-1

>  <URL> (316)
http://www.selleckchem.com/products/KU-60019.html

$$$$
BS-181.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (317)
351

>  <Formula> (317)
C22H33ClN6

>  <MolWeight> (317)
416.99062

>  <Cat> (317)
S1572

>  <Name> (317)
BS-181 HCl

>  <Synonyms> (317)
N/A

>  <Target> (317)
CDK 

>  <Form> (317)
Hydrochloride

>  <CAS> (317)
1397219-81-6

>  <URL> (317)
http://www.selleckchem.com/products/BS-181.html

$$$$
Fasudil HCl.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (318)
352

>  <Formula> (318)
C14H18ClN3O2S

>  <MolWeight> (318)
327.82962

>  <Cat> (318)
S1573

>  <Name> (318)
Fasudil HCl (HA-1077)

>  <Synonyms> (318)
AT-877 

>  <Target> (318)
ROCK

>  <Form> (318)
Hydrochloride

>  <CAS> (318)
105628-07-7

>  <URL> (318)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/07292114242D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (319)
353

>  <Formula> (319)
C31H37N5O3

>  <MolWeight> (319)
527.65718

>  <Cat> (319)
S1574

>  <Name> (319)
BIRB 796 (Doramapimod)

>  <Synonyms> (319)
N/A

>  <Target> (319)
p38 MAPK

>  <Form> (319)
Free Base

>  <CAS> (319)
285983-48-4

>  <URL> (319)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/07292114242D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (320)
354

>  <Formula> (320)
C26H21N3O2S

>  <MolWeight> (320)
439.52884

>  <Cat> (320)
S1577

>  <Name> (320)
Tie2 kinase inhibitor

>  <Synonyms> (320)
N/A

>  <Target> (320)
Tie-2

>  <Form> (320)
Free Base

>  <CAS> (320)
948557-43-5

>  <URL> (320)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Candesartan.cdx
csChFnd80/07292114242D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (321)
355

>  <Formula> (321)
C24H20N6O3

>  <MolWeight> (321)
440.454

>  <Cat> (321)
S1578

>  <Name> (321)
Candesartan (Atacand)

>  <Synonyms> (321)
Atacand, Blopress, Amias, Ratacand

>  <Target> (321)
RAAS

>  <Form> (321)
Free Base

>  <CAS> (321)
139481-59-7

>  <URL> (321)
http://www.selleckchem.com/products/Candesartan(Atacand).html

$$$$
Altrenogest.cdx
csChFnd80/07292114242D

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N/A 

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Estrogen/progestogen Receptor

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Free Base

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850-52-2

>  <URL> (322)
http://www.selleckchem.com/products/altrenogest.html

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Apixaban

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Factor Xa 

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>  <CAS> (323)
503612-47-3

>  <URL> (323)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
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Gamma-secretase

>  <Form> (324)
Free Base

>  <CAS> (324)
425386-60-3

>  <URL> (324)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$
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359

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C33H40N2O9

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>  <Cat> (325)
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>  <Synonyms> (325)
N/A

>  <Target> (325)
Others

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>  <CAS> (325)
50-55-5

>  <URL> (325)
http://www.selleckchem.com/products/Reserpine.html

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M  END
>  <Mol_ID> (326)
360

>  <Formula> (326)
C27H30Cl2F2N6O

>  <MolWeight> (326)
563.4695064

>  <Cat> (326)
S2686

>  <Name> (326)
NVP-BSK805 2HCl

>  <Synonyms> (326)
N/A

>  <Target> (326)
JAK

>  <Form> (326)
HCl

>  <CAS> (326)
1092499-93-8 (free base)

>  <URL> (326)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
Furosemide.cdx
csChFnd80/07292114242D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    4.1413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    9.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
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 11 15  1  0  0  0  0
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 11 17  2  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
M  END
>  <Mol_ID> (327)
361

>  <Formula> (327)
C12H11ClN2O5S

>  <MolWeight> (327)
330.74414

>  <Cat> (327)
S1603

>  <Name> (327)
Furosemide (Lasix)

>  <Synonyms> (327)
Lasix, Frusemide

>  <Target> (327)
Sodium Channel

>  <Form> (327)
Free Base

>  <CAS> (327)
54-31-9

>  <URL> (327)
http://www.selleckchem.com/products/Furosemide(Lasix).html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/07292114242D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0528    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4735    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.8700    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  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  2  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  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 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (328)
362

>  <Formula> (328)
C14H13N5O5S2

>  <MolWeight> (328)
395.41352

>  <Cat> (328)
S1605

>  <Name> (328)
Cefdinir (Omnicef)

>  <Synonyms> (328)
FK-482, BMY-28488, PD 134393, CI-983 

>  <Target> (328)
Antifection

>  <Form> (328)
Free Base

>  <CAS> (328)
91832-40-5

>  <URL> (328)
http://www.selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/07292114242D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  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
  7 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
  7 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 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (329)
363

>  <Formula> (329)
C22H17ClN2

>  <MolWeight> (329)
344.83678

>  <Cat> (329)
S1606

>  <Name> (329)
Clotrimazole (Canesten)

>  <Synonyms> (329)
Lotrimin, Mycelex, Canesten

>  <Target> (329)
Antifection

>  <Form> (329)
Free Base

>  <CAS> (329)
23593-75-1

>  <URL> (329)
http://www.selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/07292114242D

 29 31  0  0  0  0  0  0  0  0999 V2000
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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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  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 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (330)
364

>  <Formula> (330)
C22H25N5O2

>  <MolWeight> (330)
391.4662

>  <Cat> (330)
S1607

>  <Name> (330)
Rizatriptan Benzoate (Maxalt)

>  <Synonyms> (330)
MK-462, Maxalt

>  <Target> (330)
NULL

>  <Form> (330)
Benzoate

>  <CAS> (330)
145202-66-0

>  <URL> (330)
http://www.selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/07292114242D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    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
  6  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
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (331)
365

>  <Formula> (331)
C9H13BrN2O2

>  <MolWeight> (331)
261.11572

>  <Cat> (331)
S1608

>  <Name> (331)
Pyridostigmine Bromide (Mestinon)

>  <Synonyms> (331)
N/A

>  <Target> (331)
AChR

>  <Form> (331)
Bromide

>  <CAS> (331)
101-26-8

>  <URL> (331)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/07292114242D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (332)
368

>  <Formula> (332)
C29H35NO2

>  <MolWeight> (332)
429.5937

>  <Cat> (332)
S2606

>  <Name> (332)
Mifepristone (Mifeprex)

>  <Synonyms> (332)
RU-486, Mifegyne 

>  <Target> (332)
Estrogen/progestogen Receptor

>  <Form> (332)
Free Base

>  <CAS> (332)
84371-65-3

>  <URL> (332)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/07292114242D

 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> (333)
369

>  <Formula> (333)
C8H5F3N2OS

>  <MolWeight> (333)
234.1983096

>  <Cat> (333)
S1614

>  <Name> (333)
Riluzole (Rilutek)

>  <Synonyms> (333)
PK-26124, RP-54274, Rilutek

>  <Target> (333)
Sodium Channel

>  <Form> (333)
Free Base

>  <CAS> (333)
1744-22-5

>  <URL> (333)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

$$$$
Artemether.cdx
csChFnd80/07292114242D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4620    5.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8869    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3675    7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7923    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    7.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
  2 18  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (334)
370

>  <Formula> (334)
C16H26O5

>  <MolWeight> (334)
298.37464

>  <Cat> (334)
S2264

>  <Name> (334)
Artemether

>  <Synonyms> (334)
SM-224, CGP 56696

>  <Target> (334)
Antifection

>  <Form> (334)
Free Base

>  <CAS> (334)
71963-77-4

>  <URL> (334)
http://www.selleckchem.com/products/Artemether(SM-224).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/07292114242D

 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> (335)
371

>  <Formula> (335)
C11H12N4O3S

>  <MolWeight> (335)
280.30298

>  <Cat> (335)
S1618

>  <Name> (335)
Sulfameter (Bayrena)

>  <Synonyms> (335)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid 

>  <Target> (335)
DHFR

>  <Form> (335)
Free Base

>  <CAS> (335)
651-06-9

>  <URL> (335)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/07292114242D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (336)
373

>  <Formula> (336)
C21H26O5

>  <MolWeight> (336)
358.42814

>  <Cat> (336)
S1622

>  <Name> (336)
Prednisone (Adasone)

>  <Synonyms> (336)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (336)
Glucocorticoid Receptor

>  <Form> (336)
Free Base

>  <CAS> (336)
19420

>  <URL> (336)
http://www.selleckchem.com/products/Prednisone.html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/07292114242D

 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> (337)
374

>  <Formula> (337)
C5H9NO3S

>  <MolWeight> (337)
163.19486

>  <Cat> (337)
S1623

>  <Name> (337)
Acetylcysteine

>  <Synonyms> (337)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (337)
AChR

>  <Form> (337)
Free Base

>  <CAS> (337)
616-91-1

>  <URL> (337)
http://www.selleckchem.com/products/Acetylcysteine.html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/07292114242D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (338)
375

>  <Formula> (338)
C20H24O2

>  <MolWeight> (338)
296.40336

>  <Cat> (338)
S1625

>  <Name> (338)
Ethinyl Estradiol

>  <Synonyms> (338)
Ethynylestradiol

>  <Target> (338)
Estrogen/progestogen Receptor

>  <Form> (338)
Free Base

>  <CAS> (338)
57-63-6

>  <URL> (338)
http://www.selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
Naproxen sodium.cdx
csChFnd80/07292114242D

 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> (339)
376

>  <Formula> (339)
C14H13NaO3

>  <MolWeight> (339)
252.24099

>  <Cat> (339)
S1626

>  <Name> (339)
Naproxen Sodium

>  <Synonyms> (339)
Anaprox, Naprelan 

>  <Target> (339)
COX

>  <Form> (339)
Sodium Salt

>  <CAS> (339)
26159-34-2

>  <URL> (339)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/07292114242D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    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
    3.6289    2.1000    0.0000 C   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
    2.4165    4.1951    0.0000 O   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
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (340)
377

>  <Formula> (340)
C12H9N3O5S

>  <MolWeight> (340)
307.28196

>  <Cat> (340)
S1627

>  <Name> (340)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (340)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (340)
Others

>  <Form> (340)
Free Base

>  <CAS> (340)
55981-09-4

>  <URL> (340)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/07292114242D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (341)
378

>  <Formula> (341)
C24H31FO6

>  <MolWeight> (341)
434.4977432

>  <Cat> (341)
S1628

>  <Name> (341)
Triamcinolone Acetonide

>  <Synonyms> (341)
Azmacort

>  <Target> (341)
Glucocorticoid Receptor

>  <Form> (341)
Free Base

>  <CAS> (341)
76-25-5 

>  <URL> (341)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/07292114242D

 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> (342)
379

>  <Formula> (342)
C29H53NO5

>  <MolWeight> (342)
495.73482

>  <Cat> (342)
S1629

>  <Name> (342)
Orlistat (Alli, Xenical)

>  <Synonyms> (342)
Tetrahydrolipstatin

>  <Target> (342)
Lipase

>  <Form> (342)
Free Base

>  <CAS> (342)
96829-58-2

>  <URL> (342)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/07292114242D

 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> (343)
380

>  <Formula> (343)
C5H4N4O

>  <MolWeight> (343)
136.11146

>  <Cat> (343)
S1630

>  <Name> (343)
Allopurinol (Zyloprim)

>  <Synonyms> (343)
Aloprim

>  <Target> (343)
Others

>  <Form> (343)
Free Base

>  <CAS> (343)
315-30-0

>  <URL> (343)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/07292114242D

 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> (344)
381

>  <Formula> (344)
C5H4N4NaO+

>  <MolWeight> (344)
159.10123

>  <Cat> (344)
S1631

>  <Name> (344)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (344)
 Lopurin, Zyloprim, Aloprim

>  <Target> (344)
Others

>  <Form> (344)
Sodium Salt

>  <CAS> (344)
17795-21-0

>  <URL> (344)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/07292114242D

 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> (345)
382

>  <Formula> (345)
C31H33N3O6S

>  <MolWeight> (345)
575.67522

>  <Cat> (345)
S1633

>  <Name> (345)
Zafirlukast (Accolate)

>  <Synonyms> (345)
Accolate, Accoleit, Vanticon

>  <Target> (345)
LTR

>  <Form> (345)
Free Base

>  <CAS> (345)
107753-78-6

>  <URL> (345)
http://www.selleckchem.com/products/Zafirlukast(Accolate).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/07292114242D

 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> (346)
383

>  <Formula> (346)
C13H18O2

>  <MolWeight> (346)
206.28082

>  <Cat> (346)
S1638

>  <Name> (346)
Ibuprofen (Advil)

>  <Synonyms> (346)
Brufen, Nurofen, Motrin 

>  <Target> (346)
COX

>  <Form> (346)
Free Base

>  <CAS> (346)
15687-27-1

>  <URL> (346)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    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
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   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 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
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  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
  8 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  2  0  0  0  0
M  END
>  <Mol_ID> (347)
384

>  <Formula> (347)
C12H15N3O2S

>  <MolWeight> (347)
265.3314

>  <Cat> (347)
S1640

>  <Name> (347)
Albendazole (Albenza)

>  <Synonyms> (347)
Albenza, Eskazole, Zentel, Andazol 

>  <Target> (347)
Microtubule Associated

>  <Form> (347)
Free Base

>  <CAS> (347)
54965-21-8

>  <URL> (347)
http://www.selleckchem.com/products/Albendazole(Albenza).html

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (348)
385

>  <Formula> (348)
C7H6ClN3O4S2

>  <MolWeight> (348)
295.72324

>  <Cat> (348)
S1641

>  <Name> (348)
Chlorothiazide

>  <Synonyms> (348)
Diuril, Chlotride

>  <Target> (348)
Others

>  <Form> (348)
Free Base

>  <CAS> (348)
58-94-6

>  <URL> (348)
http://www.selleckchem.com/products/Chlorothiazide(Diuril).html

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/07292114242D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    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  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
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (349)
386

>  <Formula> (349)
C24H40O4

>  <MolWeight> (349)
392.572

>  <Cat> (349)
S1643

>  <Name> (349)
Ursodiol (Actigal Urso)

>  <Synonyms> (349)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv 

>  <Target> (349)
Others

>  <Form> (349)
Free Base

>  <CAS> (349)
128-13-2

>  <URL> (349)
http://www.selleckchem.com/products/Ursodiol(Actigal).html

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/07292114242D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3950    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    3.2282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0173    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8690    4.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  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
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
M  END
>  <Mol_ID> (350)
387

>  <Formula> (350)
C6H6N4O4

>  <MolWeight> (350)
198.13624

>  <Cat> (350)
S1644

>  <Name> (350)
Nitrofurazone (Nitrofural)

>  <Synonyms> (350)
Nitrofural, Furacilin, ACTIN-N, Otofuran 

>  <Target> (350)
Antifection

>  <Form> (350)
Free Base

>  <CAS> (350)
59-87-0

>  <URL> (350)
http://www.selleckchem.com/products/Nitrofurazone(ACTIN-N).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/07292114242D

 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> (351)
388

>  <Formula> (351)
C16H14O3

>  <MolWeight> (351)
254.28056

>  <Cat> (351)
S1645

>  <Name> (351)
Ketoprofen (Actron)

>  <Synonyms> (351)
Orudis, Oruvail 

>  <Target> (351)
COX

>  <Form> (351)
Free Base

>  <CAS> (351)
22071-15-4

>  <URL> (351)
http://www.selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Adenosine.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C10H13N5O4

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Adenocard

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Others

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Free Base

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58-61-7

>  <URL> (352)
http://www.selleckchem.com/products/Adenosine(Adenocard).html

$$$$
Artemisinin.cdx
csChFnd80/07292114242D

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390

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C15H22O5

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282.33218

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S1282

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Artemisinin

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Qinghaosu

>  <Target> (353)
Antifection

>  <Form> (353)
Free Base

>  <CAS> (353)
63968-64-9

>  <URL> (353)
http://www.selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/07292114242D

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391

>  <Formula> (354)
C19H28O8

>  <MolWeight> (354)
384.42082

>  <Cat> (354)
S2265

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Artesunate

>  <Synonyms> (354)
N/A

>  <Target> (354)
STAT

>  <Form> (354)
Free Base

>  <CAS> (354)
88495-63-0

>  <URL> (354)
http://www.selleckchem.com/products/Artesunate.html

$$$$
AT101.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (355)
392

>  <Formula> (355)
C32H34O10

>  <MolWeight> (355)
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>  <Cat> (355)
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AT101

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N/A

>  <Target> (355)
Bcl-2

>  <Form> (355)
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>  <CAS> (355)
866541-93-7

>  <URL> (355)
http://www.selleckchem.com/products/at101.html

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/07292114242D

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>  <Cat> (356)
S1649

>  <Name> (356)
Zolmitriptan (Zomig)

>  <Synonyms> (356)
Zomig, Zomigon, AscoTopand, Zomigoro 

>  <Target> (356)
5-HT Receptor

>  <Form> (356)
Free Base

>  <CAS> (356)
139264-17-8

>  <URL> (356)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/07292114242D

 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
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (357)
394

>  <Formula> (357)
C10H14N2O5

>  <MolWeight> (357)
242.22856

>  <Cat> (357)
S1651

>  <Name> (357)
Telbivudine (Sebivo, Tyzeka)

>  <Synonyms> (357)
N/A

>  <Target> (357)
Reverse Transcriptase

>  <Form> (357)
Free Base

>  <CAS> (357)
3424-98-4

>  <URL> (357)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/07292114242D

 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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 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
M  END
>  <Mol_ID> (358)
395

>  <Formula> (358)
C13H12O2

>  <MolWeight> (358)
200.23318

>  <Cat> (358)
S1652

>  <Name> (358)
Monobenzone (Benoquin)

>  <Synonyms> (358)
Benoquin

>  <Target> (358)
Tyrosinase

>  <Form> (358)
Free Base

>  <CAS> (358)
103-16-2

>  <URL> (358)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/07292114242D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (359)
396

>  <Formula> (359)
C20H28O2

>  <MolWeight> (359)
300.43512

>  <Cat> (359)
S1653

>  <Name> (359)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (359)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (359)
Retinoid Receptor

>  <Form> (359)
Free Base

>  <CAS> (359)
302-79-4

>  <URL> (359)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/07292114242D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    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  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 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  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (360)
397

>  <Formula> (360)
C19H20N2O2

>  <MolWeight> (360)
308.3743

>  <Cat> (360)
S1654

>  <Name> (360)
Phenylbutazone (Butazolidin, Butatron)

>  <Synonyms> (360)
Bute, Butazolidin, Butatron 

>  <Target> (360)
COX

>  <Form> (360)
Free Base

>  <CAS> (360)
50-33-9

>  <URL> (360)
http://www.selleckchem.com/products/Phenylbutazone(Butazolidin).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/07292114242D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (361)
398

>  <Formula> (361)
C24H21F2NO3

>  <MolWeight> (361)
409.4252464

>  <Cat> (361)
S1655

>  <Name> (361)
Ezetimibe (Zetia)

>  <Synonyms> (361)
Zetia, Ezetrol

>  <Target> (361)
Others

>  <Form> (361)
Free Base

>  <CAS> (361)
163222-33-1

>  <URL> (361)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/07292114242D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 S   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
    1.9082    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.6900    0.0000 O   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
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426    3.2052    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  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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  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
 22 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
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (362)
399

>  <Formula> (362)
C19H27N3O5S2

>  <MolWeight> (362)
441.56478

>  <Cat> (362)
S1658

>  <Name> (362)
Dofetilide (Tikosyn)

>  <Synonyms> (362)
Tikosyn, UK68798

>  <Target> (362)
Potassium Channel

>  <Form> (362)
Free Base

>  <CAS> (362)
115256-11-6

>  <URL> (362)
http://www.selleckchem.com/products/Dofetilide(Tikosyn).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/07292114242D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (363)
401

>  <Formula> (363)
C18H22O2

>  <MolWeight> (363)
270.36608

>  <Cat> (363)
S1665

>  <Name> (363)
Estrone

>  <Synonyms> (363)
Oestrone

>  <Target> (363)
Estrogen/progestogen Receptor

>  <Form> (363)
Free Base

>  <CAS> (363)
53-16-7 

>  <URL> (363)
http://www.selleckchem.com/products/Estrone.html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/07292114242D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (364)
402

>  <Formula> (364)
C4H4FN3O

>  <MolWeight> (364)
129.0924632

>  <Cat> (364)
S1666

>  <Name> (364)
Flucytosine (Ancobon)

>  <Synonyms> (364)
5-fluorocytosine, Ancotil

>  <Target> (364)
Antifection

>  <Form> (364)
Free Base

>  <CAS> (364)
2022-85-7

>  <URL> (364)
http://www.selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/07292114242D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (365)
404

>  <Formula> (365)
C6H13NO2

>  <MolWeight> (365)
131.17292

>  <Cat> (365)
S1671

>  <Name> (365)
£¨6-£©¦Å-Aminocaproic acid 

>  <Synonyms> (365)
Amicar, ¦Å-amino caproic acid, ¦Å-Ahx, 6-aminohexanoic acid

>  <Target> (365)
Others

>  <Form> (365)
Free Base

>  <CAS> (365)
60-32-2

>  <URL> (365)
http://www.selleckchem.com/products/Aminocaproic-acid(Amicar).html

$$$$
Pregnenolone.cdx
csChFnd80/07292114242D

 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> (366)
405

>  <Formula> (366)
C21H32O2

>  <MolWeight> (366)
316.47758

>  <Cat> (366)
S1914

>  <Name> (366)
Pregnenolone

>  <Synonyms> (366)
N/A

>  <Target> (366)
Estrogen/progestogen Receptor

>  <Form> (366)
Free Base

>  <CAS> (366)
145-13-1

>  <URL> (366)
http://www.selleckchem.com/products/pregnenolone.html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/07292114242D

 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> (367)
409

>  <Formula> (367)
C10H20N2S4

>  <MolWeight> (367)
296.5392

>  <Cat> (367)
S1680

>  <Name> (367)
Disulfiram (Antabuse)

>  <Synonyms> (367)
Antabuse, Antabus

>  <Target> (367)
Dehydrogenase

>  <Form> (367)
Free Base

>  <CAS> (367)
97-77-8

>  <URL> (367)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/07292114242D

 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> (368)
410

>  <Formula> (368)
C7H7NO3

>  <MolWeight> (368)
153.13538

>  <Cat> (368)
S1681

>  <Name> (368)
Mesalamine (Lialda)

>  <Synonyms> (368)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (368)
I¦ÊB/IKK

>  <Form> (368)
Free Base

>  <CAS> (368)
89-57-6

>  <URL> (368)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/07292114242D

 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> (369)
411

>  <Formula> (369)
C20H30BrNO3

>  <MolWeight> (369)
412.3611

>  <Cat> (369)
S1683

>  <Name> (369)
Ipratropium bromide

>  <Synonyms> (369)
Atrovent, Apovent, Aerovent

>  <Target> (369)
AChR

>  <Form> (369)
Bromide

>  <CAS> (369)
22254-24-6

>  <URL> (369)
http://www.selleckchem.com/products/Ipratropium-bromide.html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/07292114242D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (370)
412

>  <Formula> (370)
C28H37FO7

>  <MolWeight> (370)
504.5875832

>  <Cat> (370)
S1688

>  <Name> (370)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (370)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (370)
Glucocorticoid Receptor

>  <Form> (370)
Free Base

>  <CAS> (370)
5593-20-4

>  <URL> (370)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/07292114242D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (371)
413

>  <Formula> (371)
C22H28O5

>  <MolWeight> (371)
372.45472

>  <Cat> (371)
S1689

>  <Name> (371)
Betapar (Meprednisone)

>  <Synonyms> (371)
Betanisona

>  <Target> (371)
Glucocorticoid Receptor

>  <Form> (371)
Free Base

>  <CAS> (371)
1247-42-3

>  <URL> (371)
http://www.selleckchem.com/products/Betapar(Meprednisone).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/07292114242D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (372)
414

>  <Formula> (372)
C27H37FO6

>  <MolWeight> (372)
476.5774832

>  <Cat> (372)
S1690

>  <Name> (372)
Betamethasone valerate (Betnovate)

>  <Synonyms> (372)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (372)
Glucocorticoid Receptor

>  <Form> (372)
Free Base

>  <CAS> (372)
2152-44-5 

>  <URL> (372)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/07292114242D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (373)
416

>  <Formula> (373)
C6H14O6S2

>  <MolWeight> (373)
246.30176

>  <Cat> (373)
S1692

>  <Name> (373)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (373)
Myleran, Busulfex

>  <Target> (373)
NULL

>  <Form> (373)
Free Base

>  <CAS> (373)
55-98-1

>  <URL> (373)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/07292114242D

 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> (374)
417

>  <Formula> (374)
C9H11F2N3O4

>  <MolWeight> (374)
263.1981464

>  <Cat> (374)
S1714

>  <Name> (374)
Gemcitabine (Gemzar)

>  <Synonyms> (374)
Gemzar

>  <Target> (374)
Autophagy,DNA/RNA Synthesis

>  <Form> (374)
Free Base

>  <CAS> (374)
95058-81-4 

>  <URL> (374)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/07292114242D

 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> (375)
418

>  <Formula> (375)
C15H12N2O

>  <MolWeight> (375)
236.26858

>  <Cat> (375)
S1693

>  <Name> (375)
Carbamazepine (Carbatrol)

>  <Synonyms> (375)
Equetro, Tegretol, Biston 

>  <Target> (375)
Autophagy,Sodium Channel

>  <Form> (375)
Free Base

>  <CAS> (375)
298-46-4

>  <URL> (375)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/07292114242D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (376)
419

>  <Formula> (376)
C21H30O5

>  <MolWeight> (376)
362.4599

>  <Cat> (376)
S1696

>  <Name> (376)
Hydrocortisone (Cortisol)

>  <Synonyms> (376)
Cortisol

>  <Target> (376)
Glucocorticoid Receptor

>  <Form> (376)
Free Base

>  <CAS> (376)
50-23-7

>  <URL> (376)
http://www.selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/07292114242D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (377)
420

>  <Formula> (377)
C24H32O6

>  <MolWeight> (377)
416.50728

>  <Cat> (377)
S1701

>  <Name> (377)
Desonide

>  <Synonyms> (377)
Locapred, Topifug, Tridesilon

>  <Target> (377)
Glucocorticoid Receptor

>  <Form> (377)
Free Base

>  <CAS> (377)
638-94-8

>  <URL> (377)
http://www.selleckchem.com/products/Desonide.html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/07292114242D

 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> (378)
421

>  <Formula> (378)
C10H12N4O3

>  <MolWeight> (378)
236.22728

>  <Cat> (378)
S1702

>  <Name> (378)
Didanosine (Videx)

>  <Synonyms> (378)
Videx EC 

>  <Target> (378)
NULL

>  <Form> (378)
Free Base

>  <CAS> (378)
69655-05-6

>  <URL> (378)
http://www.selleckchem.com/products/Didanosine(Videx).html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/07292114242D

 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> (379)
423

>  <Formula> (379)
C21H30O2

>  <MolWeight> (379)
314.4617

>  <Cat> (379)
S1705

>  <Name> (379)
Progesterone (Prometrium)

>  <Synonyms> (379)
Prometrium, Agolutin, Corlutin

>  <Target> (379)
Estrogen/progestogen Receptor

>  <Form> (379)
Free Base

>  <CAS> (379)
57-83-0

>  <URL> (379)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/07292114242D

 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> (380)
424

>  <Formula> (380)
C8H11N3O3S

>  <MolWeight> (380)
229.25624

>  <Cat> (380)
S1706

>  <Name> (380)
Lamivudine (Epivir)

>  <Synonyms> (380)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (380)
Reverse Transcriptase

>  <Form> (380)
Free Base

>  <CAS> (380)
134678-17-4

>  <URL> (380)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

$$$$
estradiol.cdx
csChFnd80/07292114242D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (381)
425

>  <Formula> (381)
C18H24O2

>  <MolWeight> (381)
272.38196

>  <Cat> (381)
S1709

>  <Name> (381)
Estradiol

>  <Synonyms> (381)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol 

>  <Target> (381)
Estrogen/progestogen Receptor

>  <Form> (381)
Free Base

>  <CAS> (381)
50-28-2

>  <URL> (381)
http://www.selleckchem.com/products/Estradiol.html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/07292114242D

 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> (382)
426

>  <Formula> (382)
C21H15N3O4

>  <MolWeight> (382)
373.3615

>  <Cat> (382)
S1712

>  <Name> (382)
Deferasirox (Exjade)

>  <Synonyms> (382)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (382)
P450 (e.g. CYP17)

>  <Form> (382)
Free Base

>  <CAS> (382)
201530-41-8

>  <URL> (382)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

$$$$
DCC-2036.cdx
csChFnd80/07292114242D

 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
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>  <Mol_ID> (383)
427

>  <Formula> (383)
C30H28FN7O3

>  <MolWeight> (383)
553.5868232

>  <Cat> (383)
S2634

>  <Name> (383)
DCC-2036 (Rebastinib)

>  <Synonyms> (383)
N/A 

>  <Target> (383)
Bcr-Abl

>  <Form> (383)
Free Base

>  <CAS> (383)
1020172-07-9

>  <URL> (383)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/07292114242D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (384)
428

>  <Formula> (384)
C15H13N3O4S

>  <MolWeight> (384)
331.34642

>  <Cat> (384)
S1713

>  <Name> (384)
Piroxicam (Feldene)

>  <Synonyms> (384)
Roxam

>  <Target> (384)
COX 

>  <Form> (384)
Free Base

>  <CAS> (384)
36322-90-4

>  <URL> (384)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/07292114242D

 31 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (385)
429

>  <Formula> (385)
C21H27N5O4S

>  <MolWeight> (385)
445.53518

>  <Cat> (385)
S1715

>  <Name> (385)
Glipizide (Glucotrol)

>  <Synonyms> (385)
Glucotrol XL 

>  <Target> (385)
Others

>  <Form> (385)
Free Base

>  <CAS> (385)
29094-61-9

>  <URL> (385)
http://www.selleckchem.com/products/Glipizide(Glucotrol).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/07292114242D

 34 35  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (386)
431

>  <Formula> (386)
C20H32N5O8P

>  <MolWeight> (386)
501.470541

>  <Cat> (386)
S1718

>  <Name> (386)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (386)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (386)
Reverse Transcriptase

>  <Form> (386)
Free Base

>  <CAS> (386)
142340-99-6

>  <URL> (386)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    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> (387)
433

>  <Formula> (387)
C9H7N7O2S

>  <MolWeight> (387)
277.26258

>  <Cat> (387)
S1721

>  <Name> (387)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (387)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (387)
Rho

>  <Form> (387)
Free Base

>  <CAS> (387)
446-86-6

>  <URL> (387)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/07292114242D

 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> (388)
434

>  <Formula> (388)
C19H16ClNO4

>  <MolWeight> (388)
357.78764

>  <Cat> (388)
S1723

>  <Name> (388)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (388)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (388)
COX

>  <Form> (388)
Free Base

>  <CAS> (388)
53-86-1

>  <URL> (388)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

$$$$
Levonorgestrel.cdx
csChFnd80/07292114242D

 27 30  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
    3.6331    3.4951    0.0000 H   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
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    6.5774    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (389)
435

>  <Formula> (389)
C21H28O2

>  <MolWeight> (389)
312.44582

>  <Cat> (389)
S1727

>  <Name> (389)
Levonorgestrel (Levonelle)

>  <Synonyms> (389)
Levonelle, D-Norgestrel, Levonova

>  <Target> (389)
Estrogen/progestogen Receptor

>  <Form> (389)
Free Base

>  <CAS> (389)
797-63-7

>  <URL> (389)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/07292114242D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (390)
436

>  <Formula> (390)
C15H22O3

>  <MolWeight> (390)
250.33338

>  <Cat> (390)
S1729

>  <Name> (390)
Gemfibrozil (Lopid)

>  <Synonyms> (390)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (390)
PPAR

>  <Form> (390)
Free Base

>  <CAS> (390)
25812-30-0

>  <URL> (390)
http://www.selleckchem.com/products/Gemfibrozil(Lopid).html

$$$$
LOZOL (indapamide).cdx
csChFnd80/07292114242D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.6425    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    5.1210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.3259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3062    4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  4  8  1  0  0  0  0
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  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  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
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 19 15  1  0  0  0  0
 16 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
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (391)
437

>  <Formula> (391)
C16H16ClN3O3S

>  <MolWeight> (391)
365.83454

>  <Cat> (391)
S1730

>  <Name> (391)
Indapamide (Lozol)

>  <Synonyms> (391)
Arifon, Fludex, Noranat, Veroxil, Tertensif

>  <Target> (391)
Others

>  <Form> (391)
Free Base

>  <CAS> (391)
26807-65-8

>  <URL> (391)
http://www.selleckchem.com/products/Indapamide(Lozol).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/07292114242D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    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  2  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
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    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.3876    6.6547    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
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (392)
438

>  <Formula> (392)
C22H30O5

>  <MolWeight> (392)
374.4706

>  <Cat> (392)
S1733

>  <Name> (392)
Methylprednisolone

>  <Synonyms> (392)
Medrol, Solu-Medrol, Medrone

>  <Target> (392)
Glucocorticoid Receptor

>  <Form> (392)
Free Base

>  <CAS> (392)
83-43-2

>  <URL> (392)
http://www.selleckchem.com/products/Methylprednisolone.html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/07292114242D

 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
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    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  4  5  2  0  0  0  0
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  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> (393)
439

>  <Formula> (393)
C14H13N3O4S2

>  <MolWeight> (393)
351.40072

>  <Cat> (393)
S1734

>  <Name> (393)
Meloxicam (Mobic)

>  <Synonyms> (393)
Metacam, Parocin 

>  <Target> (393)
COX

>  <Form> (393)
Free Base

>  <CAS> (393)
71125-38-7

>  <URL> (393)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

$$$$
Mesna.cdx
csChFnd80/07292114242D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (394)
440

>  <Formula> (394)
C2H5NaO3S2

>  <MolWeight> (394)
164.17907

>  <Cat> (394)
S1735

>  <Name> (394)
Mesna (Uromitexan, Mesnex)

>  <Synonyms> (394)
Uromitexan, Mesnex

>  <Target> (394)
Others

>  <Form> (394)
Sodium Salt

>  <CAS> (394)
19767-45-4

>  <URL> (394)
http://www.selleckchem.com/products/Mesna(Uromitexan).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/07292114242D

 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> (395)
441

>  <Formula> (395)
C11H15NO5

>  <MolWeight> (395)
241.2405

>  <Cat> (395)
S1736

>  <Name> (395)
Methocarbamol (Robaxin)

>  <Synonyms> (395)
Robaxin

>  <Target> (395)
Carbonic Anhydrase

>  <Form> (395)
Free Base

>  <CAS> (395)
532-03-6

>  <URL> (395)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/07292114242D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (396)
442

>  <Formula> (396)
C33H30N4O2

>  <MolWeight> (396)
514.6169

>  <Cat> (396)
S1738

>  <Name> (396)
Telmisartan (Micardis)

>  <Synonyms> (396)
Targit

>  <Target> (396)
RAAS

>  <Form> (396)
Free Base

>  <CAS> (396)
144701-48-4

>  <URL> (396)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/07292114242D

 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> (397)
443

>  <Formula> (397)
C10H7N3S

>  <MolWeight> (397)
201.24768

>  <Cat> (397)
S1739

>  <Name> (397)
Thiabendazole

>  <Synonyms> (397)
Mintezol, Equizole

>  <Target> (397)
P450 (e.g. CYP17)

>  <Form> (397)
Free Base

>  <CAS> (397)
148-79-8

>  <URL> (397)
http://www.selleckchem.com/products/Thiabendazole.html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/07292114242D

 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> (398)
445

>  <Formula> (398)
C15H14N4O

>  <MolWeight> (398)
266.29786

>  <Cat> (398)
S1742

>  <Name> (398)
Nevirapine (Viramune)

>  <Synonyms> (398)
Viramune, BI-RG 587

>  <Target> (398)
Reverse Transcriptase

>  <Form> (398)
Free Base

>  <CAS> (398)
129618-40-2

>  <URL> (398)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/07292114242D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    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
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 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
 18 24  2  0  0  0  0
  2 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
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (399)
446

>  <Formula> (399)
C21H26N2O7

>  <MolWeight> (399)
418.44034

>  <Cat> (399)
S1747

>  <Name> (399)
Nimodipine (Nimotop)

>  <Synonyms> (399)
Nimotop

>  <Target> (399)
Autophagy,Calcium Channel

>  <Form> (399)
Free Base

>  <CAS> (399)
66085-59-4

>  <URL> (399)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/07292114242D

 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
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    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
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 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> (400)
447

>  <Formula> (400)
C22H31NO3

>  <MolWeight> (400)
357.48644

>  <Cat> (400)
S1754

>  <Name> (400)
Oxybutynin (Ditropan)

>  <Synonyms> (400)
Ditropan, Lyrinel XL, Oxytrol 

>  <Target> (400)
AChR

>  <Form> (400)
Free Base

>  <CAS> (400)
5633-20-5

>  <URL> (400)
http://www.selleckchem.com/products/Oxybutynin(Ditropan).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/07292114242D

 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
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    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
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   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (401)
448

>  <Formula> (401)
C50H46CaF2N2O8

>  <MolWeight> (401)
880.9836464

>  <Cat> (401)
S1759

>  <Name> (401)
Pitavastatin calcium (Livalo)

>  <Synonyms> (401)
Livalo

>  <Target> (401)
HMG-CoA Reductase

>  <Form> (401)
Calcium salt

>  <CAS> (401)
147526-32-7

>  <URL> (401)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/07292114242D

 62 67  0  0  0  0  0  0  0  0999 V2000
    9.8895    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9685    0.5941    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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 17 18  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 44  1  0  0  0  0
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 56 51  1  0  0  0  0
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 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (402)
450

>  <Formula> (402)
C46H54N6O8S2

>  <MolWeight> (402)
883.08636

>  <Cat> (402)
S1763

>  <Name> (402)
Quetiapine fumarate (Seroquel)

>  <Synonyms> (402)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR 

>  <Target> (402)
Dopamine Receptor

>  <Form> (402)
Fumarate

>  <CAS> (402)
111974-72-2

>  <URL> (402)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/07292114242D

 42 45  0  0  0  0  0  0  0  0999 V2000
    9.6186    4.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8311    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (403)
451

>  <Formula> (403)
C25H28N6O7S3

>  <MolWeight> (403)
620.72082

>  <Cat> (403)
S1768

>  <Name> (403)
Cefditoren pivoxil

>  <Synonyms> (403)
Spectracef , Meiact

>  <Target> (403)
5-alpha Reductase 

>  <Form> (403)
Free Base

>  <CAS> (403)
117467-28-4 

>  <URL> (403)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/07292114242D

 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 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
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    4.8413    2.1000    0.0000 S   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
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (404)
452

>  <Formula> (404)
C10H10N4O2S

>  <MolWeight> (404)
250.277

>  <Cat> (404)
S1770

>  <Name> (404)
Sulfadiazine

>  <Synonyms> (404)
Adiazin, Adiazine, Debenal, Liquadiazine

>  <Target> (404)
Antifection

>  <Form> (404)
Free Base

>  <CAS> (404)
68-35-9

>  <URL> (404)
http://www.selleckchem.com/products/Sulfadiazine.html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    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
 12 15  1  0  0  0  0
  7 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  END
>  <Mol_ID> (405)
453

>  <Formula> (405)
C18H18ClNS

>  <MolWeight> (405)
315.86022

>  <Cat> (405)
S1771

>  <Name> (405)
Chlorprothixene

>  <Synonyms> (405)
Cloxan, Taractan, Truxal

>  <Target> (405)
Dopamine Receptor

>  <Form> (405)
Free Base

>  <CAS> (405)
113-59-7

>  <URL> (405)
http://www.selleckchem.com/products/Chlorprothixene.html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/07292114242D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (406)
455

>  <Formula> (406)
C5H5N5S

>  <MolWeight> (406)
167.1917

>  <Cat> (406)
S1774

>  <Name> (406)
Thioguanine

>  <Synonyms> (406)
6-Thioguanine

>  <Target> (406)
Others

>  <Form> (406)
Free Base

>  <CAS> (406)
154-42-7

>  <URL> (406)
http://www.selleckchem.com/products/Thioguanine.html

$$$$
Thiotepa.cdx
csChFnd80/07292114242D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (407)
456

>  <Formula> (407)
C6H12N3PS

>  <MolWeight> (407)
189.218341

>  <Cat> (407)
S1775

>  <Name> (407)
Thiotepa (Thioplex)

>  <Synonyms> (407)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide 

>  <Target> (407)
Others

>  <Form> (407)
Free Base

>  <CAS> (407)
52-24-4

>  <URL> (407)
http://www.selleckchem.com/products/Thiotepa(Thioplex).html

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/07292114242D

 11 11  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
    0.0042    4.8927    0.0000 S   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
    3.6331    0.0024    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (408)
457

>  <Formula> (408)
C8H10N2S

>  <MolWeight> (408)
166.2434

>  <Cat> (408)
S1777

>  <Name> (408)
Ethionamide

>  <Synonyms> (408)
2-ethylthioisonicotinamide, Trecator SC, Amidazine 

>  <Target> (408)
Antifection

>  <Form> (408)
Free Base

>  <CAS> (408)
536-33-4

>  <URL> (408)
http://www.selleckchem.com/products/Ethionamide.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/07292114242D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (409)
458

>  <Formula> (409)
C10H11F3N2O5

>  <MolWeight> (409)
296.1999496

>  <Cat> (409)
S1778

>  <Name> (409)
Trifluridine (Viroptic)

>  <Synonyms> (409)
Viroptic, Trifluorothymidine

>  <Target> (409)
NULL

>  <Form> (409)
Free Base

>  <CAS> (409)
70-00-8

>  <URL> (409)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (410)
459

>  <Formula> (410)
C8H12N4O5

>  <MolWeight> (410)
244.20468

>  <Cat> (410)
S1782

>  <Name> (410)
Azacitidine (Vidaza)

>  <Synonyms> (410)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (410)
DNA/RNA Synthesis

>  <Form> (410)
Free Base

>  <CAS> (410)
320-67-2

>  <URL> (410)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (411)
460

>  <Formula> (411)
C10H13N5O4

>  <MolWeight> (411)
267.24132

>  <Cat> (411)
S1784

>  <Name> (411)
Vidarabine (Vira-A)

>  <Synonyms> (411)
Vira-A

>  <Target> (411)
5-alpha Reductase 

>  <Form> (411)
Free Base

>  <CAS> (411)
5536-17-4

>  <URL> (411)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/07292114242D

 47 54  0  0  0  0  0  0  0  0999 V2000
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   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
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 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (412)
461

>  <Formula> (412)
C32H32O13S

>  <MolWeight> (412)
656.65368

>  <Cat> (412)
S1787

>  <Name> (412)
Teniposide (Vumon)

>  <Synonyms> (412)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (412)
Topoisomerase

>  <Form> (412)
Free Base

>  <CAS> (412)
29767-20-2

>  <URL> (412)
http://www.selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/07292114242D

 57 62  0  0  0  0  0  0  0  0999 V2000
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 25 26  1  0  0  0  0
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  6 39  1  1  0  0  0
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 29 41  1  0  0  0  0
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 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (413)
462

>  <Formula> (413)
C43H51N3O11

>  <MolWeight> (413)
785.87854

>  <Cat> (413)
S1790

>  <Name> (413)
Rifaximin (Xifaxan)

>  <Synonyms> (413)
Rifacol, Fatroximin

>  <Target> (413)
DNA/RNA Synthesis

>  <Form> (413)
Free Base

>  <CAS> (413)
80621-81-4

>  <URL> (413)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/07292114242D

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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
 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> (414)
463

>  <Formula> (414)
C25H38O5

>  <MolWeight> (414)
418.56622

>  <Cat> (414)
S1792

>  <Name> (414)
Simvastatin (Zocor)

>  <Synonyms> (414)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (414)
HMG-CoA Reductase

>  <Form> (414)
Free Base

>  <CAS> (414)
79902-63-9

>  <URL> (414)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/07292114242D

 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> (415)
464

>  <Formula> (415)
C23H32N2O5

>  <MolWeight> (415)
416.51058

>  <Cat> (415)
S1793

>  <Name> (415)
Ramipril (Altace)

>  <Synonyms> (415)
Tritace

>  <Target> (415)
RAAS

>  <Form> (415)
Free Base

>  <CAS> (415)
87333-19-5

>  <URL> (415)
http://www.selleckchem.com/products/Ramipril(Altace).html

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/07292114242D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (416)
465

>  <Formula> (416)
C20H21ClO4

>  <MolWeight> (416)
360.83134

>  <Cat> (416)
S1794

>  <Name> (416)
Fenofibrate (Tricor, Trilipix)

>  <Synonyms> (416)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (416)
NULL

>  <Form> (416)
Free Base

>  <CAS> (416)
49562-28-9

>  <URL> (416)
http://www.selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
RANEXA (ranolazine).cdx
csChFnd80/07292114242D

 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> (417)
466

>  <Formula> (417)
C24H33N3O4

>  <MolWeight> (417)
427.53652

>  <Cat> (417)
S1799

>  <Name> (417)
Ranolazine (Ranexa)

>  <Synonyms> (417)
Ranexa

>  <Target> (417)
Calcium Channel

>  <Form> (417)
Free Base

>  <CAS> (417)
95635-55-5

>  <URL> (417)
http://www.selleckchem.com/products/Ranolazine(Ranexa).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/07292114242D

 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> (418)
467

>  <Formula> (418)
C13H23ClN4O3S

>  <MolWeight> (418)
350.86472

>  <Cat> (418)
S1801

>  <Name> (418)
Ranitidine Hydrochloride

>  <Synonyms> (418)
AH19065

>  <Target> (418)
Histamine Receptor antagonist

>  <Form> (418)
Hydrochloride

>  <CAS> (418)
66357-59-3

>  <URL> (418)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acipimox.cdx
csChFnd80/07292114242D

 11 11  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 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    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
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    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
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (419)
468

>  <Formula> (419)
C6H6N2O3

>  <MolWeight> (419)
154.12344

>  <Cat> (419)
S1806

>  <Name> (419)
Acipimox 

>  <Synonyms> (419)
K-9321, Olbemox, Olbetam

>  <Target> (419)
Others

>  <Form> (419)
Free Base

>  <CAS> (419)
51037-30-0

>  <URL> (419)
http://www.selleckchem.com/products/Acipimox.html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/07292114242D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (420)
470

>  <Formula> (420)
C17H18N2O6

>  <MolWeight> (420)
346.33462

>  <Cat> (420)
S1808

>  <Name> (420)
Nifedipine (Adalat)

>  <Synonyms> (420)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia 

>  <Target> (420)
Calcium Channel

>  <Form> (420)
Free Base

>  <CAS> (420)
21829-25-4

>  <URL> (420)
http://www.selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/07292114242D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (421)
471

>  <Formula> (421)
C6H9Cl2N7O

>  <MolWeight> (421)
266.08796

>  <Cat> (421)
S1811

>  <Name> (421)
Amiloride HCl

>  <Synonyms> (421)
N/A

>  <Target> (421)
Sodium Channel,Calcium Channel

>  <Form> (421)
Hydrochloride

>  <CAS> (421)
2016-88-8

>  <URL> (421)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
Baricitinib.cdx
csChFnd80/07292114242D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (422)
472

>  <Formula> (422)
C16H17N7O2S

>  <MolWeight> (422)
371.41688

>  <Cat> (422)
S2851

>  <Name> (422)
Baricitinib (LY3009104)

>  <Synonyms> (422)
INCB 28050

>  <Target> (422)
JAK

>  <Form> (422)
Free Base

>  <CAS> (422)
1187594-09-7

>  <URL> (422)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/07292114242D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (423)
475

>  <Formula> (423)
C9H5Cl2NO

>  <MolWeight> (423)
214.0481

>  <Cat> (423)
S1839

>  <Name> (423)
Chloroxine

>  <Synonyms> (423)
Capitrol

>  <Target> (423)
Antifection

>  <Form> (423)
Free Base

>  <CAS> (423)
773-76-2

>  <URL> (423)
http://www.selleckchem.com/products/Chloroxine.html

$$$$
CEENU (lomustine).cdx
csChFnd80/07292114242D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    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> (424)
476

>  <Formula> (424)
C9H16ClN3O2

>  <MolWeight> (424)
233.69524

>  <Cat> (424)
S1840

>  <Name> (424)
Lomustine (CeeNU)

>  <Synonyms> (424)
CCNU 

>  <Target> (424)
DNA/RNA Synthesis

>  <Form> (424)
Free Base

>  <CAS> (424)
13010-47-4

>  <URL> (424)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

$$$$
cimetidine.cdx
csChFnd80/07292114242D

 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
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    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (425)
478

>  <Formula> (425)
C10H16N6S

>  <MolWeight> (425)
252.33924

>  <Cat> (425)
S1845

>  <Name> (425)
Cimetidine (Tagamet)

>  <Synonyms> (425)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil 

>  <Target> (425)
NULL

>  <Form> (425)
Free Base

>  <CAS> (425)
51481-61-9

>  <URL> (425)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
clemastine fumarate.cdx
csChFnd80/07292114242D

 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
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    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (426)
479

>  <Formula> (426)
C25H30ClNO5

>  <MolWeight> (426)
459.9624

>  <Cat> (426)
S1847

>  <Name> (426)
Clemastine Fumarate

>  <Synonyms> (426)
Tavist, Agasten 

>  <Target> (426)
Histamine Receptor

>  <Form> (426)
Fumarate

>  <CAS> (426)
14976-57-9

>  <URL> (426)
http://www.selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Daidzein.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (427)
480

>  <Formula> (427)
C15H10O4

>  <MolWeight> (427)
254.2375

>  <Cat> (427)
S1849

>  <Name> (427)
Daidzein

>  <Synonyms> (427)
N/A

>  <Target> (427)
Others

>  <Form> (427)
Free Base

>  <CAS> (427)
486-66-8 

>  <URL> (427)
http://www.selleckchem.com/products/Daidzein.html

$$$$
Methylthiouracil.cdx
csChFnd80/07292114242D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (428)
481

>  <Formula> (428)
C5H6N2OS

>  <MolWeight> (428)
142.17894

>  <Cat> (428)
S3138

>  <Name> (428)
Methylthiouracil

>  <Synonyms> (428)
N/A

>  <Target> (428)
Others

>  <Form> (428)
Free Base

>  <CAS> (428)
20547

>  <URL> (428)
http://www.selleckchem.com/products/methylthiouracil.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/07292114242D

 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> (429)
482

>  <Formula> (429)
C6H7N3O

>  <MolWeight> (429)
137.13928

>  <Cat> (429)
S1937

>  <Name> (429)
Isoniazid (Tubizid)

>  <Synonyms> (429)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (429)
Angiogenesis

>  <Form> (429)
Free Base

>  <CAS> (429)
54-85-3

>  <URL> (429)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/07292114242D

 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
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
   19.5679    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1337    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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 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 28  1  0  0  0  0
 31 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (430)
484

>  <Formula> (430)
C24H32N2O9

>  <MolWeight> (430)
492.51888

>  <Cat> (430)
S1941

>  <Name> (430)
Enalapril maleate (Vasotec)

>  <Synonyms> (430)
Glioten, Renitec 

>  <Target> (430)
Opioid Receptor

>  <Form> (430)
Maleate

>  <CAS> (430)
76095-16-4

>  <URL> (430)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/07292114242D

 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> (431)
485

>  <Formula> (431)
C11H8O2

>  <MolWeight> (431)
172.18002

>  <Cat> (431)
S1949

>  <Name> (431)
Menadione

>  <Synonyms> (431)
Vitamin K3

>  <Target> (431)
DNA/RNA Synthesis,phosphatase

>  <Form> (431)
Free Base

>  <CAS> (431)
58-27-5

>  <URL> (431)
http://www.selleckchem.com/products/Menadione.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/07292114242D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (432)
486

>  <Formula> (432)
C4H12ClN5

>  <MolWeight> (432)
165.62458

>  <Cat> (432)
S1950

>  <Name> (432)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (432)
Glucophage, Riomet, Diabex

>  <Target> (432)
Others

>  <Form> (432)
Hydrochloride

>  <CAS> (432)
1115-70-4

>  <URL> (432)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/07292114242D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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M  END
>  <Mol_ID> (433)
487

>  <Formula> (433)
C12H8O4

>  <MolWeight> (433)
216.18952

>  <Cat> (433)
S1952

>  <Name> (433)
Methoxsalen (Oxsoralen)

>  <Synonyms> (433)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (433)
P450 (e.g. CYP17)

>  <Form> (433)
Free Base

>  <CAS> (433)
298-81-7

>  <URL> (433)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
MYSOLINE (primidone).cdx
csChFnd80/07292114242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    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
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (434)
489

>  <Formula> (434)
C12H14N2O2

>  <MolWeight> (434)
218.25176

>  <Cat> (434)
S1965

>  <Name> (434)
Primidone (Mysoline)

>  <Synonyms> (434)
Mysoline, Neurosyn, Mylepsin

>  <Target> (434)
Sodium Channel

>  <Form> (434)
Free Base

>  <CAS> (434)
125-33-7

>  <URL> (434)
http://www.selleckchem.com/products/Primidone(Mysoline).html

$$$$
Nefiracetam.cdx
csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    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
  4  5  1  0  0  0  0
  3  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
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (435)
490

>  <Formula> (435)
C14H18N2O2

>  <MolWeight> (435)
246.30492

>  <Cat> (435)
S1969

>  <Name> (435)
Nefiracetam (Translon)

>  <Synonyms> (435)
DM 9384, Translon, DZL-221

>  <Target> (435)
GABA Receptor

>  <Form> (435)
Free Base

>  <CAS> (435)
77191-36-7

>  <URL> (435)
http://www.selleckchem.com/products/Nefiracetam(Translon).html

$$$$
Nicorandil.cdx
csChFnd80/07292114242D

 15 15  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
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    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
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (436)
491

>  <Formula> (436)
C8H9N3O4

>  <MolWeight> (436)
211.17476

>  <Cat> (436)
S1971

>  <Name> (436)
Nicorandil (Ikorel)

>  <Synonyms> (436)
SG-75

>  <Target> (436)
Potassium Channel

>  <Form> (436)
Free Base

>  <CAS> (436)
65141-46-0

>  <URL> (436)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/07292114242D

 41 42  0  0  0  0  0  0  0  0999 V2000
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   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
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M  END
>  <Mol_ID> (437)
492

>  <Formula> (437)
C32H37NO8

>  <MolWeight> (437)
563.63808

>  <Cat> (437)
S1972

>  <Name> (437)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (437)
Istubal

>  <Target> (437)
Estrogen/progestogen Receptor

>  <Form> (437)
Citrate

>  <CAS> (437)
54965-24-1

>  <URL> (437)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PF 3716556.cdx
csChFnd80/07292114242D

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    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
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   10.6204    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
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 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> (438)
493

>  <Formula> (438)
C22H26N4O3

>  <MolWeight> (438)
394.46684

>  <Cat> (438)
S2222

>  <Name> (438)
PF 3716556

>  <Synonyms> (438)
N/A 

>  <Target> (438)
ATPase, Proton Pump

>  <Form> (438)
Free Base

>  <CAS> (438)
928774-43-0

>  <URL> (438)
http://www.selleckchem.com/products/PF-3716556.html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/07292114242D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
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  4 13  1  6  0  0  0
  3 14  1  6  0  0  0
  2 15  1  1  0  0  0
  5 16  1  6  0  0  0
  9 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (439)
494

>  <Formula> (439)
C18H24BrNO4

>  <MolWeight> (439)
398.29146

>  <Cat> (439)
S1978

>  <Name> (439)
Methscopolamine (Pamine)

>  <Synonyms> (439)
N/A 

>  <Target> (439)
AChR

>  <Form> (439)
quaternary-N bromide salt

>  <CAS> (439)
155-41-9

>  <URL> (439)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
untitled.cdx
csChFnd80/07292114242D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   12.0454    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    2.4592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    3.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6681    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2324    5.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224    6.6055    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  7  1  0  0  0  0
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 10 11  1  0  0  0  0
  9 12  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
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 17 20  1  0  0  0  0
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 22 27  1  0  0  0  0
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 28 29  1  0  0  0  0
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 30 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (440)
497

>  <Formula> (440)
C29H41F2N5O

>  <MolWeight> (440)
513.6655464

>  <Cat> (440)
S2003

>  <Name> (440)
Maraviroc

>  <Synonyms> (440)
UK-427857, Celsentri 

>  <Target> (440)
CCR5 

>  <Form> (440)
Free Base

>  <CAS> (440)
376348-65-1

>  <URL> (440)
http://www.selleckchem.com/products/Maraviroc.html

$$$$
pyrimethamine.cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 11 12  2  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (441)
499

>  <Formula> (441)
C12H13ClN4

>  <MolWeight> (441)
248.71142

>  <Cat> (441)
S2006

>  <Name> (441)
Pyrimethamine

>  <Synonyms> (441)
Daraprim

>  <Target> (441)
NULL

>  <Form> (441)
Free Base

>  <CAS> (441)
58-14-0

>  <URL> (441)
http://www.selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/07292114242D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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M  END
>  <Mol_ID> (442)
500

>  <Formula> (442)
C20H17FO3S

>  <MolWeight> (442)
356.4105832

>  <Cat> (442)
S2007

>  <Name> (442)
Sulindac (Clinoril)

>  <Synonyms> (442)
Clinoril, Aflodac, Sulreuma

>  <Target> (442)
NULL

>  <Form> (442)
Free Base

>  <CAS> (442)
38194-50-2

>  <URL> (442)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Silibinin.cdx
csChFnd80/07292114242D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   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
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   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
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  0  0  0
 12 14  1  0  0  0  0
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 17 13  1  0  0  0  0
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 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (443)
503

>  <Formula> (443)
C25H22O10

>  <MolWeight> (443)
482.43618

>  <Cat> (443)
S2357

>  <Name> (443)
Silibinin (Silybin)

>  <Synonyms> (443)
Silybin

>  <Target> (443)
Others

>  <Form> (443)
Free Base

>  <CAS> (443)
22888-70-6

>  <URL> (443)
http://www.selleckchem.com/products/Silibinin(Silybin).html

$$$$
Silymarin.cdx
csChFnd80/07292114242D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7903    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 11  2  0  0  0  0
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 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
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 23 19  1  0  0  0  0
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 27 22  1  0  0  0  0
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 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
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 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (444)
504

>  <Formula> (444)
C25H22O10

>  <MolWeight> (444)
482.43618

>  <Cat> (444)
S2358

>  <Name> (444)
Silymarin (Silybin B)

>  <Synonyms> (444)
Silybin B, Silibinin B

>  <Target> (444)
NULL

>  <Form> (444)
Free Base

>  <CAS> (444)
65666-07-1

>  <URL> (444)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Synephrine.cdx
csChFnd80/07292114242D

 12 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
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (445)
506

>  <Formula> (445)
C9H13NO2

>  <MolWeight> (445)
167.20502

>  <Cat> (445)
S2362

>  <Name> (445)
Synephrine (Oxedrine)

>  <Synonyms> (445)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine 

>  <Target> (445)
Androgen Receptor

>  <Form> (445)
Free Base

>  <CAS> (445)
34520

>  <URL> (445)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

$$$$
Tangeretin.cdx
csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1978    0.7000    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
  9 11  1  0  0  0  0
  7 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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
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  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (446)
507

>  <Formula> (446)
C20H20O7

>  <MolWeight> (446)
372.3686

>  <Cat> (446)
S2363

>  <Name> (446)
Tangeretin (Tangeritin)

>  <Synonyms> (446)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (446)
ROS

>  <Form> (446)
Free Base

>  <CAS> (446)
481-53-8

>  <URL> (446)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone I.cdx
csChFnd80/07292114242D

 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> (447)
508

>  <Formula> (447)
C18H12O3

>  <MolWeight> (447)
276.28608

>  <Cat> (447)
S2364

>  <Name> (447)
Tanshinone I

>  <Synonyms> (447)
N/A

>  <Target> (447)
Others

>  <Form> (447)
Free Base

>  <CAS> (447)
568-73-0

>  <URL> (447)
http://www.selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/07292114242D

 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> (448)
509

>  <Formula> (448)
C19H18O3

>  <MolWeight> (448)
294.34442

>  <Cat> (448)
S2365

>  <Name> (448)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (448)
Tanshinone B, Tanshinone II

>  <Target> (448)
Lipase

>  <Form> (448)
Free Base

>  <CAS> (448)
568-72-9

>  <URL> (448)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/07292114242D

 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> (449)
510

>  <Formula> (449)
C20H26ClNO4

>  <MolWeight> (449)
379.87774

>  <Cat> (449)
S2367

>  <Name> (449)
Tetrahydropapaverine hydrochloride

>  <Synonyms> (449)
N/A

>  <Target> (449)
Hydroxylase

>  <Form> (449)
Hydrochloride

>  <CAS> (449)
1654280

>  <URL> (449)
http://www.selleckchem.com/products/Tetrahydropapaverine-hydrochloride.html

$$$$
Troxerutin.cdx
csChFnd80/07292114242D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    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
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    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
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   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
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    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
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 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 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  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 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (450)
511

>  <Formula> (450)
C33H42O19

>  <MolWeight> (450)
742.67518

>  <Cat> (450)
S2369

>  <Name> (450)
Troxerutin

>  <Synonyms> (450)
Trihydroxyethylrutin, Troxerutin

>  <Target> (450)
Thrombin

>  <Form> (450)
Free Base

>  <CAS> (450)
7085-55-4

>  <URL> (450)
http://www.selleckchem.com/products/Troxerutin.html

$$$$

csChFnd80/07292114242D

 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  2  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  0  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
    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
   10.9077    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 22 25  1  1  0  0  0
 18 26  1  1  0  0  0
  9 27  1  1  0  0  0
  5 28  1  1  0  0  0
  2 29  1  1  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 21 33  1  6  0  0  0
 17 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (451)
512

>  <Formula> (451)
C30H48O3

>  <MolWeight> (451)
456.70032

>  <Cat> (451)
S2370

>  <Name> (451)
Ursolic acid (Malol)

>  <Synonyms> (451)
Malol, Prunol, Urson

>  <Target> (451)
Others

>  <Form> (451)
Free Base

>  <CAS> (451)
77-52-1

>  <URL> (451)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Vanillylacetone.cdx
csChFnd80/07292114242D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  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
M  END
>  <Mol_ID> (452)
513

>  <Formula> (452)
C11H14O3

>  <MolWeight> (452)
194.22706

>  <Cat> (452)
S2371

>  <Name> (452)
Vanillylacetone

>  <Synonyms> (452)
N/A

>  <Target> (452)
Others

>  <Form> (452)
Free Base

>  <CAS> (452)
122-48-5

>  <URL> (452)
http://www.selleckchem.com/products/Vanillylacetone.html

$$$$
Aloin.cdx
csChFnd80/07292114242D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (453)
517

>  <Formula> (453)
C21H22O9

>  <MolWeight> (453)
418.39398

>  <Cat> (453)
S2375

>  <Name> (453)
Aloin (Barbaloin)

>  <Synonyms> (453)
Barbaloin

>  <Target> (453)
Tyrosinase

>  <Form> (453)
Free Base

>  <CAS> (453)
1415-73-2 

>  <URL> (453)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Biochanin A.cdx
csChFnd80/07292114242D

 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> (454)
519

>  <Formula> (454)
C16H12O5

>  <MolWeight> (454)
284.26348

>  <Cat> (454)
S2377

>  <Name> (454)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (454)
4-Methylgenistein

>  <Target> (454)
FAAH

>  <Form> (454)
Free Base

>  <CAS> (454)
491-80-5

>  <URL> (454)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/07292114242D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    5.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   11.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (455)
520

>  <Formula> (455)
C21H30BrNO4

>  <MolWeight> (455)
440.3712

>  <Cat> (455)
S2378

>  <Name> (455)
Butylscopolamine bromide (Scopolamine butylb

>  <Synonyms> (455)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (455)
Others

>  <Form> (455)
Bromide

>  <CAS> (455)
149-64-4

>  <URL> (455)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).html

$$$$
Dioscin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (456)
521

>  <Formula> (456)
C45H72O16

>  <MolWeight> (456)
869.04358

>  <Cat> (456)
S2379

>  <Name> (456)
Dioscin (Collettiside III)

>  <Synonyms> (456)
Collettiside III, CCRIS 4123 

>  <Target> (456)
Others

>  <Form> (456)
Free Base

>  <CAS> (456)
19057-60-4 

>  <URL> (456)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (457)
522

>  <Formula> (457)
C16H12O6

>  <MolWeight> (457)
300.26288

>  <Cat> (457)
S2380

>  <Name> (457)
Diosmetin (Luteolin 4-methyl ether)

>  <Synonyms> (457)
Luteolin 4-methyl ether

>  <Target> (457)
P450 (e.g. CYP17)

>  <Form> (457)
Free Base

>  <CAS> (457)
520-34-3

>  <URL> (457)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Gastrodin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (458)
524

>  <Formula> (458)
C13H18O7

>  <MolWeight> (458)
286.27782

>  <Cat> (458)
S2383

>  <Name> (458)
Gastrodin (Gastrodine)

>  <Synonyms> (458)
Gastrodine

>  <Target> (458)
Others

>  <Form> (458)
Free Base

>  <CAS> (458)
62499-27-8 

>  <URL> (458)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Indirubin.cdx
csChFnd80/07292114242D

 20 23  0  0  0  0  0  0  0  0999 V2000
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  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (459)
527

>  <Formula> (459)
C16H10N2O2

>  <MolWeight> (459)
262.2628

>  <Cat> (459)
S2386

>  <Name> (459)
Indirubin

>  <Synonyms> (459)
N/A

>  <Target> (459)
GSK-3

>  <Form> (459)
Free Base

>  <CAS> (459)
479-41-4 

>  <URL> (459)
http://www.selleckchem.com/products/Indirubin.html

$$$$

csChFnd80/07292114242D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    7.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    7.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.7016   12.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   11.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    6.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    6.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0840    8.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    7.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   10.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    3.0474    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
  3 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
 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
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 28 33  1  6  0  0  0
  9 34  1  1  0  0  0
 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  1  0  0  0
  7 41  1  1  0  0  0
  8 42  1  1  0  0  0
 33 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (460)
528

>  <Formula> (460)
C32H45BrN2O8

>  <MolWeight> (460)
665.6123

>  <Cat> (460)
S2387

>  <Name> (460)
Lappaconite Hydrobromide

>  <Synonyms> (460)
N/A

>  <Target> (460)
Others

>  <Form> (460)
Hydrobromide

>  <CAS> (460)
97792-45-5 

>  <URL> (460)
http://www.selleckchem.com/products/Lappaconite-Hydrobromide.html

$$$$
L-carnitine.cdx
csChFnd80/07292114242D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (461)
529

>  <Formula> (461)
C7H15NO3

>  <MolWeight> (461)
161.1989

>  <Cat> (461)
S2388

>  <Name> (461)
L-carnitine (Levocarnitine)

>  <Synonyms> (461)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (461)
Others

>  <Form> (461)
quaternary-N  salt

>  <CAS> (461)
541-15-1

>  <URL> (461)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/07292114242D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    9.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4005    4.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    2.0673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    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
  5  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
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 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
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  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
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (462)
530

>  <Formula> (462)
C27H34O14

>  <MolWeight> (462)
582.55046

>  <Cat> (462)
S2389

>  <Name> (462)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (462)
Naringin DC

>  <Target> (462)
Phospholipase (e.g. PLA)

>  <Form> (462)
Free Base

>  <CAS> (462)
18916-17-1

>  <URL> (462)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/07292114242D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  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
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (463)
531

>  <Formula> (463)
C20H22O8

>  <MolWeight> (463)
390.38388

>  <Cat> (463)
S2390

>  <Name> (463)
Polydatin(Piceid)

>  <Synonyms> (463)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (463)
Phospholipase (e.g. PLA)

>  <Form> (463)
Free Base

>  <CAS> (463)
65914-17-2

>  <URL> (463)
http://www.selleckchem.com/products/Polydatin(Piceid).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/07292114242D

 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
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   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 11 12  2  0  0  0  0
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 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
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 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> (464)
532

>  <Formula> (464)
C34H56N2O12

>  <MolWeight> (464)
684.81464

>  <Cat> (464)
S1856

>  <Name> (464)
Metoprolol tartrate

>  <Synonyms> (464)
N/A

>  <Target> (464)
Adrenergic Receptor

>  <Form> (464)
Tartrate

>  <CAS> (464)
392-17-7

>  <URL> (464)
http://www.selleckchem.com/products/metoprolol-tartrate.html

$$$$
Nimesulide.cdx
csChFnd80/07292114242D

 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> (465)
533

>  <Formula> (465)
C13H12N2O5S

>  <MolWeight> (465)
308.30978

>  <Cat> (465)
S2040

>  <Name> (465)
Nimesulide

>  <Synonyms> (465)
N/A

>  <Target> (465)
COX

>  <Form> (465)
Free Base

>  <CAS> (465)
51803-78-2

>  <URL> (465)
http://www.selleckchem.com/products/nimesulide.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/07292114242D

 26 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
    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    2.7976    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
    4.8413    2.7976    0.0000 C   0  0  2  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
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    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    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
  2  3  1  0  0  0  0
  3  4  2  0  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
  9 12  1  1  0  0  0
  9 13  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (466)
534

>  <Formula> (466)
C12H19NO10

>  <MolWeight> (466)
337.27996

>  <Cat> (466)
S2615

>  <Name> (466)
Noradrenaline bitartrate monohydrate (Levoph

>  <Synonyms> (466)
N/A 

>  <Target> (466)
Adrenergic Receptor

>  <Form> (466)
bitartrate monohydrate

>  <CAS> (466)
108341-18-0

>  <URL> (466)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/07292114242D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
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 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> (467)
537

>  <Formula> (467)
C19H21ClN2O3S

>  <MolWeight> (467)
392.89964

>  <Cat> (467)
S2046

>  <Name> (467)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (467)
N/A 

>  <Target> (467)
P450 (e.g. CYP17)

>  <Form> (467)
Hydrochloride

>  <CAS> (467)
112529-15-4

>  <URL> (467)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/07292114242D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.6280    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4198    4.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.8404    3.0234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4726    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1062    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (468)
539

>  <Formula> (468)
C16H13Cl3N2OS

>  <MolWeight> (468)
387.71122

>  <Cat> (468)
S1910

>  <Name> (468)
Tioconazole

>  <Synonyms> (468)
N/A

>  <Target> (468)
Antifection

>  <Form> (468)
Free Base

>  <CAS> (468)
65899-73-2

>  <URL> (468)
http://www.selleckchem.com/products/tioconazole.html

$$$$
AMG 458.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (469)
542

>  <Formula> (469)
C30H29N5O5

>  <MolWeight> (469)
539.58176

>  <Cat> (469)
S2747

>  <Name> (469)
AMG458

>  <Synonyms> (469)
N/A

>  <Target> (469)
c-Met

>  <Form> (469)
Free Base

>  <CAS> (469)
913376-83-7 

>  <URL> (469)
http://www.selleckchem.com/products/amg458.html

$$$$
Arry-380.cdx
csChFnd80/07292114242D

 41 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (470)
544

>  <Formula> (470)
C29H27N7O4S

>  <MolWeight> (470)
569.63418

>  <Cat> (470)
S2752

>  <Name> (470)
HER2 Inhibitor 1

>  <Synonyms> (470)
N/A

>  <Target> (470)
HER2, EGFR

>  <Form> (470)
Free Base

>  <CAS> (470)
937265-83-3

>  <URL> (470)
http://www.selleckchem.com/products/arry-380.html

$$$$
PHA-848125.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (471)
545

>  <Formula> (471)
C25H32N8O

>  <MolWeight> (471)
460.57458

>  <Cat> (471)
S2751

>  <Name> (471)
PHA-848125

>  <Synonyms> (471)
N/A

>  <Target> (471)
CDK

>  <Form> (471)
Free Base

>  <CAS> (471)
802539-81-7

>  <URL> (471)
http://www.selleckchem.com/products/pha-848125.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (472)
546

>  <Formula> (472)
C15H17FN4O3

>  <MolWeight> (472)
320.3188832

>  <Cat> (472)
S1756

>  <Name> (472)
Enoxacin (Penetrex)

>  <Synonyms> (472)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (472)
Topoisomerase

>  <Form> (472)
Free Base

>  <CAS> (472)
74011-58-8

>  <URL> (472)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
AT13387.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (473)
548

>  <Formula> (473)
C24H31N3O3

>  <MolWeight> (473)
409.52124

>  <Cat> (473)
S1163

>  <Name> (473)
Onalespib (AT13387)

>  <Synonyms> (473)
N/A

>  <Target> (473)
HSP

>  <Form> (473)
Free Base

>  <CAS> (473)
912999-49-6

>  <URL> (473)
http://www.selleckchem.com/products/at13387.html

$$$$
AZ628.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (474)
549

>  <Formula> (474)
C27H25N5O2

>  <MolWeight> (474)
451.5197

>  <Cat> (474)
S2746

>  <Name> (474)
AZ628

>  <Synonyms> (474)
N/A

>  <Target> (474)
Raf 

>  <Form> (474)
Free Base

>  <CAS> (474)
878739-06-1

>  <URL> (474)
http://www.selleckchem.com/products/az628.html

$$$$
CHIR-98014.cdx
csChFnd80/07292114242D

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252935-94-7

>  <URL> (475)
http://www.selleckchem.com/products/chir-98014.html

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HSP

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Free Base

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888216-25-9

>  <URL> (476)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

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TGF-beta/Smad

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452342-67-5

>  <URL> (477)
http://www.selleckchem.com/products/gw788388.html

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N/A

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Dehydrogenase

>  <Form> (479)
Free Base

>  <CAS> (479)
1030612-90-8

>  <URL> (479)
http://www.selleckchem.com/products/mk-8245.html

$$$$
NVP-BGT226.cdx
csChFnd80/07292114242D

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555

>  <Formula> (480)
C32H29F3N6O6

>  <MolWeight> (480)
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>  <Cat> (480)
S2749

>  <Name> (480)
NVP-BGT226

>  <Synonyms> (480)
N/A 

>  <Target> (480)
PI3K, mTOR

>  <Form> (480)
Maleate

>  <CAS> (480)
1245537-68-1

>  <URL> (480)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
PA-824.cdx
csChFnd80/07292114242D

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556

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C14H12F3N3O5

>  <MolWeight> (481)
359.2573896

>  <Cat> (481)
S1162

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PA-824

>  <Synonyms> (481)
N/A

>  <Target> (481)
Antifection

>  <Form> (481)
Free Base

>  <CAS> (481)
187235-37-6

>  <URL> (481)
http://www.selleckchem.com/products/pa-824.html

$$$$
YM201636.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (482)
557

>  <Formula> (482)
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>  <MolWeight> (482)
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>  <Cat> (482)
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>  <Name> (482)
YM201636

>  <Synonyms> (482)
N/A

>  <Target> (482)
PI3K 

>  <Form> (482)
Free Base

>  <CAS> (482)
371942-69-7

>  <URL> (482)
http://www.selleckchem.com/products/ym201636.html

$$$$
AG1024.cdx
csChFnd80/07292114242D

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  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (483)
558

>  <Formula> (483)
C14H13BrN2O

>  <MolWeight> (483)
305.16982

>  <Cat> (483)
S1234

>  <Name> (483)
AG-1024 

>  <Synonyms> (483)
N/A 

>  <Target> (483)
IGF-1R

>  <Form> (483)
Free Base

>  <CAS> (483)
65678-07-1

>  <URL> (483)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/07292114242D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (484)
559

>  <Formula> (484)
C25H30ClI2NO3

>  <MolWeight> (484)
681.77254

>  <Cat> (484)
S1979

>  <Name> (484)
Amiodarone HCl

>  <Synonyms> (484)
N/A

>  <Target> (484)
Potassium Channel

>  <Form> (484)
Hydrochloride

>  <CAS> (484)
19774-82-4

>  <URL> (484)
http://www.selleckchem.com/products/amiodarone-hcl.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/07292114242D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (485)
560

>  <Formula> (485)
C18H24FN3O6S

>  <MolWeight> (485)
429.4630632

>  <Cat> (485)
S1855

>  <Name> (485)
Pefloxacin mesylate

>  <Synonyms> (485)
N/A

>  <Target> (485)
Antifection

>  <Form> (485)
Mesylate

>  <CAS> (485)
70458-95-6

>  <URL> (485)
http://www.selleckchem.com/products/pefloxacin-mesylate.html

$$$$
KW-2478.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (486)
561

>  <Formula> (486)
C30H42N2O9

>  <MolWeight> (486)
574.66248

>  <Cat> (486)
S2685

>  <Name> (486)
KW-2478

>  <Synonyms> (486)
N/A

>  <Target> (486)
HSP

>  <Form> (486)
Free Base

>  <CAS> (486)
819812-04-9

>  <URL> (486)
http://www.selleckchem.com/products/kw-2478.html

$$$$
3-Methyladenine.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (487)
562

>  <Formula> (487)
C6H7N5

>  <MolWeight> (487)
149.15328

>  <Cat> (487)
S2767

>  <Name> (487)
3-Methyladenine (3-MA)

>  <Synonyms> (487)
3-MA

>  <Target> (487)
PI3K

>  <Form> (487)
Free Base

>  <CAS> (487)
5142-23-4

>  <URL> (487)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
ARQ-197.cdx
csChFnd80/07292114242D

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702675-74-9

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702674-56-4

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M  END
>  <Mol_ID> (497)
572

>  <Formula> (497)
C24H25FO5S

>  <MolWeight> (497)
444.5157032

>  <Cat> (497)
S2760

>  <Name> (497)
Canagliflozin

>  <Synonyms> (497)
N/A

>  <Target> (497)
SGLT 

>  <Form> (497)
Free Base

>  <CAS> (497)
842133-18-0

>  <URL> (497)
http://www.selleckchem.com/products/canagliflozin.html

$$$$
CUDC-907.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (498)
573

>  <Formula> (498)
C23H24N8O4S

>  <MolWeight> (498)
508.55286

>  <Cat> (498)
S2759

>  <Name> (498)
CUDC-907

>  <Synonyms> (498)
N/A

>  <Target> (498)
HDAC, PI3K

>  <Form> (498)
Free Base

>  <CAS> (498)
1339928-25-4

>  <URL> (498)
http://www.selleckchem.com/products/cudc-907.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (499)
574

>  <Formula> (499)
C27H33FN6O7

>  <MolWeight> (499)
572.5853232

>  <Cat> (499)
S2769

>  <Name> (499)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Synonyms> (499)
CHIR-258 Dilactic acid 

>  <Target> (499)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (499)
Dilactic Acid 

>  <CAS> (499)
852433-84-2

>  <URL> (499)
http://www.selleckchem.com/products/dovitinib.html

$$$$
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1050500-29-2

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 N/A  

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CDK

>  <Form> (501)
Free Base

>  <CAS> (501)
582315-72-8

>  <URL> (501)
http://www.selleckchem.com/products/bms-265246.html

$$$$
SB505124.cdx
csChFnd80/07292114242D

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>  <Formula> (502)
C20H21N3O2

>  <MolWeight> (502)
335.39964

>  <Cat> (502)
S2186

>  <Name> (502)
SB-505124

>  <Synonyms> (502)
N/A 

>  <Target> (502)
TGF-beta/Smad 

>  <Form> (502)
Free Base

>  <CAS> (502)
694433-59-5

>  <URL> (502)
http://www.selleckchem.com/products/sb-505124.html

$$$$
MK-2461.cdx
csChFnd80/07292114242D

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>  <Synonyms> (503)
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>  <Target> (503)
c-Met, FGFR, PDGFR

>  <Form> (503)
Free Base

>  <CAS> (503)
917879-39-1

>  <URL> (503)
http://www.selleckchem.com/products/mk-2461.html

$$$$
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csChFnd80/07292114242D

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C14H11N3O3S

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>  <Cat> (504)
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>  <Name> (504)
Nocodazole

>  <Synonyms> (504)
N/A 

>  <Target> (504)
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>  <Form> (504)
Free Base

>  <CAS> (504)
31430-18-9

>  <URL> (504)
http://www.selleckchem.com/products/nocodazole.html

$$$$
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M  END
>  <Mol_ID> (514)
591

>  <Formula> (514)
C20H24N4O4

>  <MolWeight> (514)
384.42896

>  <Cat> (514)
S2790

>  <Name> (514)
Istradefylline (KW-6002)

>  <Synonyms> (514)
N/A

>  <Target> (514)
Adenosine Receptor

>  <Form> (514)
Free Base

>  <CAS> (514)
155270-99-8

>  <URL> (514)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (515)
592

>  <Formula> (515)
C26H25F9N2O4

>  <MolWeight> (515)
600.4733288

>  <Cat> (515)
S2792

>  <Name> (515)
Torcetrapib (CP-529414)

>  <Synonyms> (515)
N/A 

>  <Target> (515)
CETP

>  <Form> (515)
Free Base

>  <CAS> (515)
262352-17-0

>  <URL> (515)
http://www.selleckchem.com/products/torcetrapib-cp-529414.html

$$$$
WP1066.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (516)
593

>  <Formula> (516)
C17H14BrN3O

>  <MolWeight> (516)
356.21656

>  <Cat> (516)
S2796

>  <Name> (516)
WP1066

>  <Synonyms> (516)
N/A

>  <Target> (516)
JAK 

>  <Form> (516)
Free Base

>  <CAS> (516)
857064-38-1

>  <URL> (516)
http://www.selleckchem.com/products/wp1066.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (517)
594

>  <Formula> (517)
C14H24N2O3

>  <MolWeight> (517)
268.35196

>  <Cat> (517)
S3019

>  <Name> (517)
Ciclopirox ethanolamine

>  <Synonyms> (517)
N/A

>  <Target> (517)
ATPase

>  <Form> (517)
Ethanolamine

>  <CAS> (517)
41621-49-2

>  <URL> (517)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
Rimonabant.cdx
csChFnd80/07292114242D

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>  <Name> (518)
Rimonabant (SR141716)

>  <Synonyms> (518)
N/A 

>  <Target> (518)
Cannabinoid Receptor 

>  <Form> (518)
Free Base

>  <CAS> (518)
168273-06-1

>  <URL> (518)
http://www.selleckchem.com/products/rimonabant-sr141716.html

$$$$
Cabazitaxel.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (519)
596

>  <Formula> (519)
C45H57NO14

>  <MolWeight> (519)
835.93238

>  <Cat> (519)
S3022

>  <Name> (519)
Cabazitaxel (Jevtana)

>  <Synonyms> (519)
XRP-6258 

>  <Target> (519)
Microtubule Associated

>  <Form> (519)
Free Base

>  <CAS> (519)
183133-96-2

>  <URL> (519)
http://www.selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
Bufexamac.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (520)
597

>  <Formula> (520)
C12H17NO3

>  <MolWeight> (520)
223.26828

>  <Cat> (520)
S3023

>  <Name> (520)
Bufexamac

>  <Synonyms> (520)
N/A 

>  <Target> (520)
HDAC 

>  <Form> (520)
Free Base

>  <CAS> (520)
2438-72-4

>  <URL> (520)
http://www.selleckchem.com/products/bufexamac.html

$$$$
Lamotrigine.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (521)
598

>  <Formula> (521)
C9H7Cl2N5

>  <MolWeight> (521)
256.09138

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S3024

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Lamotrigine

>  <Synonyms> (521)
N/A 

>  <Target> (521)
Sodium Channel 

>  <Form> (521)
Free Base

>  <CAS> (521)
84057-84-1

>  <URL> (521)
http://www.selleckchem.com/products/lamotrigine.html

$$$$
PMSF.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (522)
599

>  <Formula> (522)
C7H7FO2S

>  <MolWeight> (522)
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>  <Cat> (522)
S3025

>  <Name> (522)
PMSF (Phenylmethylsulfonyl Fluoride)

>  <Synonyms> (522)
N/A 

>  <Target> (522)
Serine Protease,Cysteine Protease

>  <Form> (522)
Free Base

>  <CAS> (522)
329-98-6

>  <URL> (522)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Piceatannol.cdx
csChFnd80/07292114242D

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    0.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  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
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (523)
600

>  <Formula> (523)
C14H12O4

>  <MolWeight> (523)
244.24268

>  <Cat> (523)
S3026

>  <Name> (523)
Piceatannol

>  <Synonyms> (523)
N/A 

>  <Target> (523)
Others

>  <Form> (523)
Free Base

>  <CAS> (523)
10083-24-6

>  <URL> (523)
http://www.selleckchem.com/products/piceatannol.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/07292114242D

 33 38  0  0  0  0  0  0  0  0999 V2000
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    0.7000    4.8227    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
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M  END
>  <Mol_ID> (524)
601

>  <Formula> (524)
C25H22N6O2

>  <MolWeight> (524)
438.48118

>  <Cat> (524)
S2791

>  <Name> (524)
Sotrastaurin (AEB071)

>  <Synonyms> (524)
N/A 

>  <Target> (524)
PKC 

>  <Form> (524)
Free Base

>  <CAS> (524)
425637-18-9

>  <URL> (524)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
csChFnd80/07292114242D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   15.0611    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (525)
603

>  <Formula> (525)
C27H31Br2ClN4O2

>  <MolWeight> (525)
638.82164

>  <Cat> (525)
S2797

>  <Name> (525)
Lonafarnib (SCH66336)

>  <Synonyms> (525)
N/A 

>  <Target> (525)
Transferase

>  <Form> (525)
Free Base

>  <CAS> (525)
193275-84-2

>  <URL> (525)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Synephrine hydrochloride.cdx
csChFnd80/07292114242D

 13 12  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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  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
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  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (526)
605

>  <Formula> (526)
C9H14ClNO2

>  <MolWeight> (526)
203.66596

>  <Cat> (526)
S2438

>  <Name> (526)
Synephrine HCl

>  <Synonyms> (526)
N/A 

>  <Target> (526)
Adrenergic Receptor

>  <Form> (526)
Hydrochloride

>  <CAS> (526)
5985-28-4

>  <URL> (526)
http://www.selleckchem.com/products/synephrine-hcl.html

$$$$
Sirtinol.cdx
csChFnd80/07292114242D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (527)
606

>  <Formula> (527)
C26H22N2O2

>  <MolWeight> (527)
394.46508

>  <Cat> (527)
S2804

>  <Name> (527)
Sirtinol

>  <Synonyms> (527)
N/A 

>  <Target> (527)
Sirtuin 

>  <Form> (527)
Free Base

>  <CAS> (527)
410536-97-9

>  <URL> (527)
http://www.selleckchem.com/products/sirtinol.html

$$$$
Bindarit.cdx
csChFnd80/07292114242D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.5483    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108    0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    2.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    2.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    5.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    5.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    9.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    9.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8553    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 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
  8 16  1  0  0  0  0
 11 16  2  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
  8 17  1  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
>  <Mol_ID> (528)
607

>  <Formula> (528)
C19H20N2O3

>  <MolWeight> (528)
324.3737

>  <Cat> (528)
S3032

>  <Name> (528)
Bindarit

>  <Synonyms> (528)
N/A 

>  <Target> (528)
Others

>  <Form> (528)
Free Base

>  <CAS> (528)
130641-38-2

>  <URL> (528)
http://www.selleckchem.com/products/bindarit.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/07292114242D

 29 34  0  0  0  0  0  0  0  0999 V2000
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   11.5769    5.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    8.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  1  0  0  0
  7 16  1  1  0  0  0
  1 17  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (529)
608

>  <Formula> (529)
C26H32N2O

>  <MolWeight> (529)
388.54508

>  <Cat> (529)
S2803

>  <Name> (529)
Galeterone (TOK-001)

>  <Synonyms> (529)
VN124-1 

>  <Target> (529)
Androgen Receptor, P450

>  <Form> (529)
Free Base

>  <CAS> (529)
851983-85-2

>  <URL> (529)
http://www.selleckchem.com/products/galeterone-tok-001.html

$$$$
Aminoglutethimide .cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.0282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (530)
609

>  <Formula> (530)
C13H16N2O2

>  <MolWeight> (530)
232.27834

>  <Cat> (530)
S1672

>  <Name> (530)
Aminoglutethimide (Cytadren)

>  <Synonyms> (530)
N/A

>  <Target> (530)
Aromatase

>  <Form> (530)
Free Base

>  <CAS> (530)
125-84-8

>  <URL> (530)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/07292114242D

 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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    7.0555    9.8264    0.0000 N   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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    3.2306    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2306    7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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 31 20  2  0  0  0  0
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 34 35  1  0  0  0  0
 28 36  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 19 40  1  6  0  0  0
 21 41  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (531)
610

>  <Formula> (531)
C41H42N4O8

>  <MolWeight> (531)
718.79418

>  <Cat> (531)
S1786

>  <Name> (531)
Verteporfin (Visudyne)

>  <Synonyms> (531)
Visudyne

>  <Target> (531)
5-alpha Reductase 

>  <Form> (531)
Free Base

>  <CAS> (531)
129497-78-5

>  <URL> (531)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/07292114242D

 56 57  0  0  0  0  0  0  0  0999 V2000
    1.2167    6.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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C38H54N6O11S

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Atazanavir sulfate

>  <Synonyms> (532)
BMS-232632-05, Reyataz 

>  <Target> (532)
HIV Protease

>  <Form> (532)
Sulfate

>  <CAS> (532)
229975-97-7

>  <URL> (532)
http://www.selleckchem.com/products/Atazanavir.html

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AZD4547

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N/A 

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FGFR

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Free Base

>  <CAS> (533)
1035270-39-3

>  <URL> (533)
http://www.selleckchem.com/products/azd4547.html

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>  <Target> (534)
Akt 

>  <Form> (534)
Free Base

>  <CAS> (534)
1001264-89-6

>  <URL> (534)
http://www.selleckchem.com/products/gdc-0068.html

$$$$
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1223001-51-1

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   13.1498    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1498    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
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  9 16  1  0  0  0  0
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 19  9  2  0  0  0  0
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 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (539)
620

>  <Formula> (539)
C24H26N6O2S

>  <MolWeight> (539)
462.56724

>  <Cat> (539)
S2806

>  <Name> (539)
CEP33779

>  <Synonyms> (539)
N/A

>  <Target> (539)
JAK

>  <Form> (539)
Free Base

>  <CAS> (539)
1257704-57-6

>  <URL> (539)
http://www.selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/07292114242D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (540)
621

>  <Formula> (540)
C15H15N3O2

>  <MolWeight> (540)
269.2985

>  <Cat> (540)
S2818

>  <Name> (540)
CI994 (Tacedinaline)

>  <Synonyms> (540)
PD-123654 

>  <Target> (540)
HDAC

>  <Form> (540)
Free Base

>  <CAS> (540)
112522-64-2

>  <URL> (540)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Pravastatin sodium.cdx
csChFnd80/07292114242D

 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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    4.8371    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5240    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    6.3024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6969    3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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  1  0  0  0
  5 12  1  1  0  0  0
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 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
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 16 21  2  0  0  0  0
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 26 27  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (541)
622

>  <Formula> (541)
C23H35NaO7

>  <MolWeight> (541)
446.50957

>  <Cat> (541)
S3036

>  <Name> (541)
Pravastatin sodium

>  <Synonyms> (541)
Selektine 

>  <Target> (541)
HMG-CoA Reductase

>  <Form> (541)
Free Base

>  <CAS> (541)
81131-70-6

>  <URL> (541)
http://www.selleckchem.com/products/pravastatin-pravachol.html

$$$$
Daunomycin HCL.cdx
csChFnd80/07292114242D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
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 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (542)
623

>  <Formula> (542)
C27H30ClNO10

>  <MolWeight> (542)
563.9808

>  <Cat> (542)
S3035

>  <Name> (542)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (542)
N/A 

>  <Target> (542)
Telomerase

>  <Form> (542)
Hydrochloride

>  <CAS> (542)
23541-50-6

>  <URL> (542)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/07292114242D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
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 28 29  1  0  0  0  0
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 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (543)
624

>  <Formula> (543)
C23H25ClN6O3

>  <MolWeight> (543)
468.936

>  <Cat> (543)
S2820

>  <Name> (543)
NVP-TAE226

>  <Synonyms> (543)
N/A 

>  <Target> (543)
FAK

>  <Form> (543)
Free Base

>  <CAS> (543)
761437-28-9

>  <URL> (543)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/07292114242D

 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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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (544)
625

>  <Formula> (544)
C15H10O7

>  <MolWeight> (544)
302.2357

>  <Cat> (544)
S2391

>  <Name> (544)
Quercetin (Sophoretin)

>  <Synonyms> (544)
Meletin, Quercetine

>  <Target> (544)
PI3K, PKC, Src, Sirtuin

>  <Form> (544)
Free Base

>  <CAS> (544)
117-39-5

>  <URL> (544)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/07292114242D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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  7 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (545)
628

>  <Formula> (545)
C15H12O5

>  <MolWeight> (545)
272.25278

>  <Cat> (545)
S2394

>  <Name> (545)
Naringenin

>  <Synonyms> (545)
N/A

>  <Target> (545)
P450

>  <Form> (545)
Free Base

>  <CAS> (545)
480-41-1

>  <URL> (545)
http://www.selleckchem.com/products/Naringenin.html

$$$$
Salidroside.cdx
csChFnd80/07292114242D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (546)
629

>  <Formula> (546)
C14H20O7

>  <MolWeight> (546)
300.3044

>  <Cat> (546)
S2396

>  <Name> (546)
Salidroside (Rhodioloside)

>  <Synonyms> (546)
Rhodioloside

>  <Target> (546)
Others

>  <Form> (546)
Free Base

>  <CAS> (546)
10338-51-9

>  <URL> (546)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/07292114242D

 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
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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
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
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 18 14  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
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 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (547)
630

>  <Formula> (547)
C21H22ClNO4

>  <MolWeight> (547)
387.85668

>  <Cat> (547)
S2397

>  <Name> (547)
Palmatine chloride

>  <Synonyms> (547)
Palmatine hydrochloride

>  <Target> (547)
Others

>  <Form> (547)
Chloride

>  <CAS> (547)
10605-02-4

>  <URL> (547)
http://www.selleckchem.com/products/Palmatine-chloride.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/07292114242D

 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
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    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (548)
633

>  <Formula> (548)
C33H34N6O6

>  <MolWeight> (548)
610.65966

>  <Cat> (548)
S2037

>  <Name> (548)
Candesartan cilexetil (Atacand)

>  <Synonyms> (548)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (548)
RAAS

>  <Form> (548)
Free Base

>  <CAS> (548)
145040-37-5

>  <URL> (548)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
mestranol.cdx
csChFnd80/07292114242D

 26 29  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
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  1  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
   10.8001    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  3  0  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (549)
636

>  <Formula> (549)
C21H26O2

>  <MolWeight> (549)
310.42994

>  <Cat> (549)
S2125

>  <Name> (549)
Mestranol

>  <Synonyms> (549)
N/A

>  <Target> (549)
NULL

>  <Form> (549)
Free Base

>  <CAS> (549)
72-33-3

>  <URL> (549)
http://www.selleckchem.com/products/Mestranol.html

$$$$
Naftopidil.cdx
csChFnd80/07292114242D

 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> (550)
637

>  <Formula> (550)
C24H28N2O3

>  <MolWeight> (550)
392.49072

>  <Cat> (550)
S2126

>  <Name> (550)
Naftopidil (Flivas)

>  <Synonyms> (550)
KT-611, BM-15275 

>  <Target> (550)
Adrenergic Receptor

>  <Form> (550)
Free Base

>  <CAS> (550)
57149-07-2

>  <URL> (550)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/07292114242D

 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> (551)
638

>  <Formula> (551)
C16H21NO3

>  <MolWeight> (551)
275.34284

>  <Cat> (551)
S2127

>  <Name> (551)
S-(+)-Rolipram

>  <Synonyms> (551)
N/A

>  <Target> (551)
PDE

>  <Form> (551)
Free Base

>  <CAS> (551)
85416-73-5

>  <URL> (551)
http://www.selleckchem.com/products/sRolipram.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/07292114242D

 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
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>  <Mol_ID> (552)
639

>  <Formula> (552)
C34H50N2O11S

>  <MolWeight> (552)
694.8326

>  <Cat> (552)
S2130

>  <Name> (552)
Atropine sulfate monohydrate

>  <Synonyms> (552)
Tropine 

>  <Target> (552)
AChR

>  <Form> (552)
Sulfate monohydrate

>  <CAS> (552)
5908-99-6

>  <URL> (552)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (553)
640

>  <Formula> (553)
C17H14Cl2F2N2O3

>  <MolWeight> (553)
403.2074664

>  <Cat> (553)
S2131

>  <Name> (553)
Roflumilast (Daxas)

>  <Synonyms> (553)
Daxas

>  <Target> (553)
PDE

>  <Form> (553)
Free Base

>  <CAS> (553)
162401-32-3

>  <URL> (553)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

$$$$
E7080.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (554)
641

>  <Formula> (554)
C21H19ClN4O4

>  <MolWeight> (554)
426.85296

>  <Cat> (554)
S1164

>  <Name> (554)
E7080 (Lenvatinib)

>  <Synonyms> (554)
N/A

>  <Target> (554)
VEGFR

>  <Form> (554)
Free Base

>  <CAS> (554)
417716-92-8

>  <URL> (554)
http://www.selleckchem.com/products/E7080.html

$$$$
AZD8330.cdx
csChFnd80/07292114242D

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642

>  <Formula> (555)
C16H17FIN3O4

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>  <Cat> (555)
S2134

>  <Name> (555)
AZD8330

>  <Synonyms> (555)
N/A 

>  <Target> (555)
MEK

>  <Form> (555)
Free Base

>  <CAS> (555)
869357-68-6

>  <URL> (555)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/07292114242D

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   10.8199    3.5000    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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 10  5  1  0  0  0  0
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  9 28  1  1  0  0  0
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M  END
>  <Mol_ID> (556)
644

>  <Formula> (556)
C24H31FO6

>  <MolWeight> (556)
434.4977432

>  <Cat> (556)
S3124

>  <Name> (556)
Dexamethasone acetate

>  <Synonyms> (556)
N/A

>  <Target> (556)
IL Receptor,Autophagy

>  <Form> (556)
Free Base

>  <CAS> (556)
1177-87-3

>  <URL> (556)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
Ethynodiol diacetate.cdx
csChFnd80/07292114242D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (557)
645

>  <Formula> (557)
C24H32O4

>  <MolWeight> (557)
384.50848

>  <Cat> (557)
S3160

>  <Name> (557)
Ethynodiol diacetate

>  <Synonyms> (557)
N/A 

>  <Target> (557)
Estrogen/progestogen Receptor

>  <Form> (557)
Free Base

>  <CAS> (557)
297-76-7

>  <URL> (557)
http://www.selleckchem.com/products/ethynodiol-diacetate.html

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/07292114242D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.3000    0.5620    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
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  5 10  2  0  0  0  0
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M  END
>  <Mol_ID> (558)
646

>  <Formula> (558)
C17H22ClNO

>  <MolWeight> (558)
291.81568

>  <Cat> (558)
S3175

>  <Name> (558)
Atomoxetine HCl

>  <Synonyms> (558)
N/A 

>  <Target> (558)
5-HT Receptor

>  <Form> (558)
hydrochloride

>  <CAS> (558)
82248-59-7

>  <URL> (558)
http://www.selleckchem.com/products/atomoxetine-hydrochloride.html

$$$$
BRL54443.cdx
csChFnd80/07292114242D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (559)
647

>  <Formula> (559)
C14H18N2O

>  <MolWeight> (559)
230.30552

>  <Cat> (559)
S2852

>  <Name> (559)
BRL 54443

>  <Synonyms> (559)
N/A 

>  <Target> (559)
5-HT Receptor

>  <Form> (559)
Free Base

>  <CAS> (559)
57477-39-1

>  <URL> (559)
http://www.selleckchem.com/products/brl-54443.html

$$$$
GSK 1292263.cdx
csChFnd80/07292114242D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.0436    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (560)
648

>  <Formula> (560)
C23H28N4O4S

>  <MolWeight> (560)
456.55782

>  <Cat> (560)
S2149

>  <Name> (560)
GSK1292263

>  <Synonyms> (560)
N/A

>  <Target> (560)
GPR 

>  <Form> (560)
Free Base

>  <CAS> (560)
1032823-75-8

>  <URL> (560)
http://www.selleckchem.com/products/GSK1292263.html

$$$$
Moguisteine.cdx
csChFnd80/07292114242D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2870    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0746    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7034    3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    2.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  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
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 14 15  1  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (561)
650

>  <Formula> (561)
C16H21NO5S

>  <MolWeight> (561)
339.40664

>  <Cat> (561)
S3104

>  <Name> (561)
Moguisteine

>  <Synonyms> (561)
N/A 

>  <Target> (561)
Others

>  <Form> (561)
Free Base

>  <CAS> (561)
119637-67-1

>  <URL> (561)
http://www.selleckchem.com/products/moguisteine.html

$$$$
Nadifloxacin.cdx
csChFnd80/07292114242D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9004    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
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  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
 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
 22 25  1  0  0  0  0
 13 19  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (562)
651

>  <Formula> (562)
C19H21FN2O4

>  <MolWeight> (562)
360.3794432

>  <Cat> (562)
S3105

>  <Name> (562)
Nadifloxacin

>  <Synonyms> (562)
Nadixa 

>  <Target> (562)
Antifection

>  <Form> (562)
Free Base

>  <CAS> (562)
124858-35-1

>  <URL> (562)
http://www.selleckchem.com/products/nadifloxacin.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/07292114242D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    1.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3660    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8417    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9640    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  2  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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 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (563)
652

>  <Formula> (563)
C20H24ClN

>  <MolWeight> (563)
313.86426

>  <Cat> (563)
S3183

>  <Name> (563)
Amitriptyline HCl 

>  <Synonyms> (563)
N/A 

>  <Target> (563)
5-HT Receptor

>  <Form> (563)
hydrochloride

>  <CAS> (563)
549-18-8

>  <URL> (563)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

$$$$
LDE225.cdx
csChFnd80/07292114242D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.1830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1781    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0781    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4976    3.6331    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
 11 13  1  1  0  0  0
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 23 17  1  0  0  0  0
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 30 25  1  0  0  0  0
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 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (564)
653

>  <Formula> (564)
C26H26F3N3O3

>  <MolWeight> (564)
485.4981496

>  <Cat> (564)
S2151

>  <Name> (564)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (564)
N/A 

>  <Target> (564)
Smoothened

>  <Form> (564)
Free Base

>  <CAS> (564)
956697-53-3

>  <URL> (564)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Dabigatran etexilate.cdx
csChFnd80/07292114242D

 46 49  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1286    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1286    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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1000669-72-6

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http://www.selleckchem.com/products/KW-2449.html

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Raf, VEGFR

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927880-90-8

>  <URL> (567)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

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>  <URL> (568)
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    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (569)
659

>  <Formula> (569)
C9H6O4

>  <MolWeight> (569)
178.14154

>  <Cat> (569)
S2554

>  <Name> (569)
Daphnetin

>  <Synonyms> (569)
N/A 

>  <Target> (569)
DNA/RNA Synthesis

>  <Form> (569)
Free Base

>  <CAS> (569)
486-35-1

>  <URL> (569)
http://www.selleckchem.com/products/Daphnetin.html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/07292114242D

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    0.7000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (570)
660

>  <Formula> (570)
C7H17Cl2N2O3P

>  <MolWeight> (570)
279.101241

>  <Cat> (570)
S2057

>  <Name> (570)
Cyclophosphamide monohydrate

>  <Synonyms> (570)
N/A

>  <Target> (570)
DNA alkylator

>  <Form> (570)
Monohydrate

>  <CAS> (570)
6055-19-2

>  <URL> (570)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/07292114242D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (571)
661

>  <Formula> (571)
C19H20N4O

>  <MolWeight> (571)
320.3883

>  <Cat> (571)
S2178

>  <Name> (571)
AG14361

>  <Synonyms> (571)
N/A

>  <Target> (571)
PARP

>  <Form> (571)
Free Base

>  <CAS> (571)
328543-09-5

>  <URL> (571)
http://www.selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/07292114242D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (572)
662

>  <Formula> (572)
C23H25ClFN7O

>  <MolWeight> (572)
469.9423032

>  <Cat> (572)
S2179

>  <Name> (572)
Gandotinib (LY2784544)

>  <Synonyms> (572)
N/A

>  <Target> (572)
JAK 

>  <Form> (572)
Free Base

>  <CAS> (572)
1229236-86-5

>  <URL> (572)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/07292114242D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (573)
663

>  <Formula> (573)
C14H19BCl2N2O4

>  <MolWeight> (573)
361.02866

>  <Cat> (573)
S2180

>  <Name> (573)
Ixazomib (MLN2238)

>  <Synonyms> (573)
N/A

>  <Target> (573)
Proteasome 

>  <Form> (573)
Free Base

>  <CAS> (573)
1072833-77-2

>  <URL> (573)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/07292114242D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 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
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 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> (574)
664

>  <Formula> (574)
C19H19ClN2

>  <MolWeight> (574)
310.82056

>  <Cat> (574)
S4012

>  <Name> (574)
Desloratadine 

>  <Synonyms> (574)
N/A

>  <Target> (574)
Histamine Receptor

>  <Form> (574)
Free Base

>  <CAS> (574)
100643-71-8

>  <URL> (574)
http://www.selleckchem.com/products/desloratadine.html

$$$$
Oxybutynin chloride.cdx
csChFnd80/07292114242D

 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
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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
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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
 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
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 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> (575)
666

>  <Formula> (575)
C22H32ClNO3

>  <MolWeight> (575)
393.94738

>  <Cat> (575)
S3117

>  <Name> (575)
Oxybutynin chloride

>  <Synonyms> (575)
N/A 

>  <Target> (575)
AChR

>  <Form> (575)
Chloride

>  <CAS> (575)
1508-65-2

>  <URL> (575)
http://www.selleckchem.com/products/oxybutynin-chloride.html

$$$$
MLN9708.cdx
csChFnd80/07292114242D

 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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    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1073    0.0000 C   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
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   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
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  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 18  1  6  0  0  0
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 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 25 27  2  0  0  0  0
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 23 29  1  0  0  0  0
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 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (576)
667

>  <Formula> (576)
C20H23BCl2N2O9

>  <MolWeight> (576)
517.12162

>  <Cat> (576)
S2181

>  <Name> (576)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (576)
N/A

>  <Target> (576)
Proteasome

>  <Form> (576)
Free Base

>  <CAS> (576)
1201902-80-8

>  <URL> (576)
http://www.selleckchem.com/products/MLN9708.html

$$$$
SB743921.cdx
csChFnd80/07292114242D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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 13  8  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 36 11  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (577)
668

>  <Formula> (577)
C31H34Cl2N2O3

>  <MolWeight> (577)
553.51926

>  <Cat> (577)
S2182

>  <Name> (577)
SB743921 HCl

>  <Synonyms> (577)
N/A

>  <Target> (577)
Kinesin

>  <Form> (577)
Hydrochloride

>  <CAS> (577)
940929-33-9

>  <URL> (577)
http://www.selleckchem.com/products/SB-743921.html

$$$$
ivermectin.cdx
csChFnd80/07292114242D

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   23.0540    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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http://www.selleckchem.com/products/Ivermectin.html

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63-74-1

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166518-60-1 

>  <URL> (580)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
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PLK

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929095-18-1

>  <URL> (582)
http://www.selleckchem.com/products/GSK461364.html

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674

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>  <Cat> (583)
S2194

>  <Name> (583)
R406

>  <Synonyms> (583)
N/A

>  <Target> (583)
Syk, Flt

>  <Form> (583)
Besylate

>  <CAS> (583)
841290-81-1

>  <URL> (583)
http://www.selleckchem.com/products/R406.html

$$$$
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>  <Cat> (584)
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CYT997

>  <Synonyms> (584)
N/A

>  <Target> (584)
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Free Base

>  <CAS> (584)
917111-44-5

>  <URL> (584)
http://www.selleckchem.com/products/CYT997.html

$$$$
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>  <Target> (585)
Pim

>  <Form> (585)
Free Base

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1025065-69-3

>  <URL> (585)
http://www.selleckchem.com/products/SGI-1776.html

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BMS794833

>  <Target> (586)
c-Met, VEGFR

>  <Form> (586)
Free Base

>  <CAS> (586)
1174046-72-0

>  <URL> (586)
http://www.selleckchem.com/products/BMS-794833.html

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679

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C26H20F3N7O

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S2202

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NVP-BHG712

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N/A

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VEGFR, Src, Raf, Bcr-Abl

>  <Form> (587)
Free Base

>  <CAS> (587)
940310-85-0

>  <URL> (587)
http://www.selleckchem.com/products/NVP-BHG712.html

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680

>  <Formula> (588)
C21H22ClN3O4

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OSI-420 (Desmethyl Erlotinib)

>  <Synonyms> (588)
CP-473420 

>  <Target> (588)
EGFR

>  <Form> (588)
Hydrochloride

>  <CAS> (588)
183320-51-6

>  <URL> (588)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

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>  <Formula> (589)
C19H26O3

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>  <Cat> (589)
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>  <Name> (589)
Formestane

>  <Synonyms> (589)
Lentaron(R), 17-dione, CGP-32349, NSC 282175 

>  <Target> (589)
Aromatase 

>  <Form> (589)
Free Base

>  <CAS> (589)
566-48-3

>  <URL> (589)
http://www.selleckchem.com/products/Formestane.html

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csChFnd80/07292114242D

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C18H16F2N6

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354.3566464

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S2214

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AZ 960

>  <Synonyms> (590)
N/A

>  <Target> (590)
JAK

>  <Form> (590)
Free Base

>  <CAS> (590)
905586-69-8

>  <URL> (590)
http://www.selleckchem.com/products/AZ-960.html

$$$$
DAPT.cdx
csChFnd80/07292114242D

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684

>  <Formula> (591)
C23H26F2N2O4

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432.4603464

>  <Cat> (591)
S2215

>  <Name> (591)
DAPT (GSI-IX)

>  <Synonyms> (591)
GSI-IX

>  <Target> (591)
Gamma-secretase, Beta Amyloid

>  <Form> (591)
Free Base

>  <CAS> (591)
208255-80-5

>  <URL> (591)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
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csChFnd80/07292114242D

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685

>  <Formula> (592)
C25H23F3N4O2

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468.4709296

>  <Cat> (592)
S2216

>  <Name> (592)
Mubritinib (TAK 165)

>  <Synonyms> (592)
TAK 165, TAK165

>  <Target> (592)
HER2

>  <Form> (592)
Free Base

>  <CAS> (592)
366017-09-6

>  <URL> (592)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
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M  END
>  <Mol_ID> (593)
686

>  <Formula> (593)
C33H45ClN4O9

>  <MolWeight> (593)
677.1848

>  <Cat> (593)
S2217

>  <Name> (593)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (593)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (593)
Topoisomerase

>  <Form> (593)
HCl & trihydrat

>  <CAS> (593)
136572-09-3

>  <URL> (593)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (594)
687

>  <Formula> (594)
C16H16N6O

>  <MolWeight> (594)
308.33784

>  <Cat> (594)
S2218

>  <Name> (594)
Torkinib (PP242)

>  <Synonyms> (594)
TORKinib 

>  <Target> (594)
mTOR

>  <Form> (594)
Free Base

>  <CAS> (594)
1092351-67-1

>  <URL> (594)
http://www.selleckchem.com/products/PP242.html

$$$$
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csChFnd80/07292114242D

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M  END
>  <Mol_ID> (595)
688

>  <Formula> (595)
C23H22N6O2

>  <MolWeight> (595)
414.45978

>  <Cat> (595)
S2219

>  <Name> (595)
Momelotinib (CYT387)

>  <Synonyms> (595)
CYT 11387 

>  <Target> (595)
JAK 

>  <Form> (595)
Free Base

>  <CAS> (595)
1056634-68-4

>  <URL> (595)
http://www.selleckchem.com/products/Cyt387.html

$$$$
SB 590885.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (596)
689

>  <Formula> (596)
C27H27N5O2

>  <MolWeight> (596)
453.53558

>  <Cat> (596)
S2220

>  <Name> (596)
SB590885

>  <Synonyms> (596)
GSK2118436 

>  <Target> (596)
Raf

>  <Form> (596)
Free Base

>  <CAS> (596)
405554-55-4 

>  <URL> (596)
http://www.selleckchem.com/products/SB590885.html

$$$$
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 10 11  1  0  0  0  0
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 18 12  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (597)
690

>  <Formula> (597)
C22H18O11

>  <MolWeight> (597)
458.37172

>  <Cat> (597)
S2250

>  <Name> (597)
(-)-Epigallocatechin gallate

>  <Synonyms> (597)
EGCG

>  <Target> (597)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (597)
Free Base

>  <CAS> (597)
989-51-5

>  <URL> (597)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
(+)-Usniacin.cdx
csChFnd80/07292114242D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
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  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (598)
691

>  <Formula> (598)
C18H16O7

>  <MolWeight> (598)
344.31544

>  <Cat> (598)
S2252

>  <Name> (598)
(+)-Usniacin (D-Usnic acid)

>  <Synonyms> (598)
D-Usnic acid

>  <Target> (598)
Others

>  <Form> (598)
Free Base

>  <CAS> (598)
7562-61-0

>  <URL> (598)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

$$$$
4-Methylumbelliferone.cdx
csChFnd80/07292114242D

 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
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    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
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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
  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> (599)
693

>  <Formula> (599)
C10H8O3

>  <MolWeight> (599)
176.16872

>  <Cat> (599)
S2256

>  <Name> (599)
4-Methylumbelliferone (4-MU)

>  <Synonyms> (599)
4-MU

>  <Target> (599)
Others

>  <Form> (599)
Free Base

>  <CAS> (599)
90-33-5

>  <URL> (599)
http://www.selleckchem.com/products/4-Methylumbelliferone(4-MU).html

$$$$
AESCULIN.cdx
csChFnd80/07292114242D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    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
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
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 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (600)
694

>  <Formula> (600)
C15H16O9

>  <MolWeight> (600)
340.28214

>  <Cat> (600)
S2258

>  <Name> (600)
Aesculin (Esculin)

>  <Synonyms> (600)
Esculin

>  <Target> (600)
Others

>  <Form> (600)
Free Base

>  <CAS> (600)
531-75-9

>  <URL> (600)
http://www.selleckchem.com/products/Aesculin(Esculin).html

$$$$
Amygdalin.cdx
csChFnd80/07292114242D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082   10.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207    8.3927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000   11.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  1  1  0  0  0
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 13 14  1  0  0  0  0
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 16 11  1  0  0  0  0
  6 17  1  6  0  0  0
  2 18  1  6  0  0  0
 12 19  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  1  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  3  0  0  0  0
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 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 24  1  0  0  0  0
  8 32  1  0  0  0  0
M  END
>  <Mol_ID> (601)
695

>  <Formula> (601)
C20H27NO11

>  <MolWeight> (601)
457.42848

>  <Cat> (601)
S2260

>  <Name> (601)
Amygdalin

>  <Synonyms> (601)
N/A

>  <Target> (601)
Others

>  <Form> (601)
Free Base

>  <CAS> (601)
29883-15-6

>  <URL> (601)
http://www.selleckchem.com/products/Amygdalin.html

$$$$
Andrographolide.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (602)
696

>  <Formula> (602)
C20H30O5

>  <MolWeight> (602)
350.4492

>  <Cat> (602)
S2261

>  <Name> (602)
Andrographolide

>  <Synonyms> (602)
N/A

>  <Target> (602)
NF-¦ÊB

>  <Form> (602)
Free Base

>  <CAS> (602)
5508-58-7

>  <URL> (602)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (603)
697

>  <Formula> (603)
C15H10O5

>  <MolWeight> (603)
270.2369

>  <Cat> (603)
S2262

>  <Name> (603)
Apigenin

>  <Synonyms> (603)
N/A

>  <Target> (603)
P450

>  <Form> (603)
Free Base

>  <CAS> (603)
520-36-5

>  <URL> (603)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/07292114242D

 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
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>  <Mol_ID> (604)
698

>  <Formula> (604)
C12H16O7

>  <MolWeight> (604)
272.25124

>  <Cat> (604)
S2263

>  <Name> (604)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (604)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (604)
Estrogen/progestogen Receptor

>  <Form> (604)
Free Base

>  <CAS> (604)
497-76-7

>  <URL> (604)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Ipriflavone.cdx
csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (605)
699

>  <Formula> (605)
C18H16O3

>  <MolWeight> (605)
280.31784

>  <Cat> (605)
S2422

>  <Name> (605)
Ipriflavone

>  <Synonyms> (605)
N/A 

>  <Target> (605)
Others

>  <Form> (605)
Free Base

>  <CAS> (605)
35212-22-7

>  <URL> (605)
http://www.selleckchem.com/products/ipriflavone.html

$$$$
Asiatic acid.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (606)
700

>  <Formula> (606)
C30H48O5

>  <MolWeight> (606)
488.69912

>  <Cat> (606)
S2266

>  <Name> (606)
Asiatic acid

>  <Synonyms> (606)
N/A

>  <Target> (606)
p38 MAPK

>  <Form> (606)
Free Base

>  <CAS> (606)
464-92-6

>  <URL> (606)
http://www.selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/07292114242D

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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (607)
701

>  <Formula> (607)
C15H10O5

>  <MolWeight> (607)
270.2369

>  <Cat> (607)
S2268

>  <Name> (607)
Baicalein

>  <Synonyms> (607)
N/A

>  <Target> (607)
P450

>  <Form> (607)
Free Base

>  <CAS> (607)
491-67-8

>  <URL> (607)
http://www.selleckchem.com/products/Baicalein.html

$$$$
PNU200577.cdx
csChFnd80/07292114242D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (608)
703

>  <Formula> (608)
C22H31NO2

>  <MolWeight> (608)
341.48704

>  <Cat> (608)
S2659

>  <Name> (608)
5-hydroxymethyl tolterodine (PNU 200577)

>  <Synonyms> (608)
N/A

>  <Target> (608)
AChR 

>  <Form> (608)
Free Base

>  <CAS> (608)
207679-81-0

>  <URL> (608)
http://www.selleckchem.com/products/5-hydroxymethyl-tolterodine-pnu-200577.html

$$$$
Baicalin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (609)
704

>  <Formula> (609)
C21H18O11

>  <MolWeight> (609)
446.36102

>  <Cat> (609)
S2269

>  <Name> (609)
Baicalin

>  <Synonyms> (609)
N/A

>  <Target> (609)
GABA Receptor

>  <Form> (609)
Free Base

>  <CAS> (609)
21967-41-9

>  <URL> (609)
http://www.selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (610)
705

>  <Formula> (610)
C38H72N2O12

>  <MolWeight> (610)
748.98448

>  <Cat> (610)
s1835

>  <Name> (610)
Azithromycin

>  <Synonyms> (610)
CP-62993, XZ-450

>  <Target> (610)
autophagy

>  <Form> (610)
Free Base

>  <CAS> (610)
83905-01-5

>  <URL> (610)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
VX 765.cdx
csChFnd80/07292114242D

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    6.7435    5.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    3.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    7.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    8.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    3.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    5.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0396    5.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    5.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (611)
706

>  <Formula> (611)
C24H33ClN4O6

>  <MolWeight> (611)
508.99502

>  <Cat> (611)
S2228

>  <Name> (611)
Belnacasan (VX-765)

>  <Synonyms> (611)
N/A

>  <Target> (611)
Caspase

>  <Form> (611)
Free Base

>  <CAS> (611)
273404-37-8

>  <URL> (611)
http://www.selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/07292114242D

 25 27  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 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    5.5951    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    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    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  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
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (612)
707

>  <Formula> (612)
C14H16O9

>  <MolWeight> (612)
328.27144

>  <Cat> (612)
S2270

>  <Name> (612)
Bergenin (Cuscutin)

>  <Synonyms> (612)
Cuscutin

>  <Target> (612)
Others

>  <Form> (612)
Free Base

>  <CAS> (612)
477-90-7

>  <URL> (612)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/07292114242D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (613)
708

>  <Formula> (613)
C20H18ClNO4

>  <MolWeight> (613)
371.81422

>  <Cat> (613)
S2271

>  <Name> (613)
Berberine chloride

>  <Synonyms> (613)
N/A

>  <Target> (613)
Antifection

>  <Form> (613)
chloride

>  <CAS> (613)
633-65-8

>  <URL> (613)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Caffeic acid.cdx
csChFnd80/07292114242D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (614)
710

>  <Formula> (614)
C9H8O4

>  <MolWeight> (614)
180.15742

>  <Cat> (614)
S2277

>  <Name> (614)
Caffeic acid

>  <Synonyms> (614)
N/A

>  <Target> (614)
Others

>  <Form> (614)
Free Base

>  <CAS> (614)
331-39-5

>  <URL> (614)
http://www.selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/07292114242D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    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
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    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  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (615)
711

>  <Formula> (615)
C16H18O9

>  <MolWeight> (615)
354.30872

>  <Cat> (615)
S2280

>  <Name> (615)
Chlorogenic acid

>  <Synonyms> (615)
N/A

>  <Target> (615)
Others

>  <Form> (615)
Free Base

>  <CAS> (615)
327-97-9

>  <URL> (615)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Chrysin.cdx
csChFnd80/07292114242D

 19 21  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
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    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  3  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (616)
712

>  <Formula> (616)
C15H10O4

>  <MolWeight> (616)
254.2375

>  <Cat> (616)
S2281

>  <Name> (616)
Chrysin

>  <Synonyms> (616)
N/A

>  <Target> (616)
Others

>  <Form> (616)
Free Base

>  <CAS> (616)
480-40-0

>  <URL> (616)
http://www.selleckchem.com/products/Chrysin.html

$$$$
Cryptotanshinone.cdx
csChFnd80/07292114242D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0  0  0  0
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 11 15  1  0  0  0  0
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  3 19  1  0  0  0  0
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 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (617)
714

>  <Formula> (617)
C19H20O3

>  <MolWeight> (617)
296.3603

>  <Cat> (617)
S2285

>  <Name> (617)
Cryptotanshinone

>  <Synonyms> (617)
N/A

>  <Target> (617)
STAT

>  <Form> (617)
Free Base

>  <CAS> (617)
35825-57-1

>  <URL> (617)
http://www.selleckchem.com/products/Cryptotanshinone.html

$$$$
Cyclosporin A.cdx
csChFnd80/07292114242D

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    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (618)
716

>  <Formula> (618)
C62H111N11O12

>  <MolWeight> (618)
1202.61124

>  <Cat> (618)
S2286

>  <Name> (618)
Cyclosporin A

>  <Synonyms> (618)
Cyclosporine A

>  <Target> (618)
phosphatase

>  <Form> (618)
Free Base

>  <CAS> (618)
59865-13-3

>  <URL> (618)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
Cytisine.cdx
csChFnd80/07292114242D

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 12  2  1  0  0  0  0
  3 13  2  0  0  0  0
  7 14  1  1  0  0  0
 11 14  1  1  0  0  0
M  END
>  <Mol_ID> (619)
717

>  <Formula> (619)
C11H14N2O

>  <MolWeight> (619)
190.24166

>  <Cat> (619)
S2287

>  <Name> (619)
Cytisine

>  <Synonyms> (619)
Baphitoxine,Sophorine

>  <Target> (619)
AChR

>  <Form> (619)
Free Base

>  <CAS> (619)
485-35-8 

>  <URL> (619)
http://www.selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
dihydroartemisinin.cdx
csChFnd80/07292114242D

 23 26  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  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   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
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    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  1  0  0  0  0
  9 10  1  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  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (620)
718

>  <Formula> (620)
C15H24O5

>  <MolWeight> (620)
284.34806

>  <Cat> (620)
S2290

>  <Name> (620)
Dihydroartemisinin (DHA)

>  <Synonyms> (620)
N/A 

>  <Target> (620)
Others

>  <Form> (620)
Free Base

>  <CAS> (620)
71939-50-9

>  <URL> (620)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
Emodin.cdx
csChFnd80/07292114242D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    4.8455    5.5903    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
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (621)
720

>  <Formula> (621)
C15H10O5

>  <MolWeight> (621)
270.2369

>  <Cat> (621)
S2295

>  <Name> (621)
Emodin

>  <Synonyms> (621)
N/A

>  <Target> (621)
Dehydrogenase

>  <Form> (621)
Free Base

>  <CAS> (621)
518-82-1

>  <URL> (621)
http://www.selleckchem.com/products/Emodin.html

$$$$
Enoxolone.cdx
csChFnd80/07292114242D

 38 42  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  1  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  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    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
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  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 C   0  0  2  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
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (622)
721

>  <Formula> (622)
C30H46O4

>  <MolWeight> (622)
470.68384

>  <Cat> (622)
S2296

>  <Name> (622)
Enoxolone (Glycyrrhetin)

>  <Synonyms> (622)
Glycyrrhetin, Uralenic acid 

>  <Target> (622)
Dehydrogenase

>  <Form> (622)
Free Base

>  <CAS> (622)
471-53-4

>  <URL> (622)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/07292114242D

 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> (623)
722

>  <Formula> (623)
C20H16N2O5

>  <MolWeight> (623)
364.35144

>  <Cat> (623)
S2423

>  <Name> (623)
10-Hydroxycamptothecin

>  <Synonyms> (623)
N/A 

>  <Target> (623)
Topoisomerase

>  <Form> (623)
Free Base

>  <CAS> (623)
19685-09-7

>  <URL> (623)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (624)
723

>  <Formula> (624)
C15H10O6

>  <MolWeight> (624)
286.2363

>  <Cat> (624)
S2298

>  <Name> (624)
Fisetin (Fustel)

>  <Synonyms> (624)
Fustel, Viset

>  <Target> (624)
Sirtuin

>  <Form> (624)
Free Base

>  <CAS> (624)
528-48-3

>  <URL> (624)
http://www.selleckchem.com/products/Fisetin(Fustel).html

$$$$
Formononetin.cdx
csChFnd80/07292114242D

 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> (625)
724

>  <Formula> (625)
C16H12O4

>  <MolWeight> (625)
268.26408

>  <Cat> (625)
S2299

>  <Name> (625)
Formononetin (Formononetol)

>  <Synonyms> (625)
Biochanin B, Formononetol 

>  <Target> (625)
Others

>  <Form> (625)
Free Base

>  <CAS> (625)
485-72-3

>  <URL> (625)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

$$$$
Fumalic acid.cdx
csChFnd80/07292114242D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (626)
725

>  <Formula> (626)
C10H10O4

>  <MolWeight> (626)
194.184

>  <Cat> (626)
S2300

>  <Name> (626)
Fumalic acid (Ferulic acid)

>  <Synonyms> (626)
Ferulic acid

>  <Target> (626)
Others

>  <Form> (626)
Free Base

>  <CAS> (626)
1135-24-6

>  <URL> (626)
http://www.selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/07292114242D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (627)
726

>  <Formula> (627)
C42H62O16

>  <MolWeight> (627)
822.93208

>  <Cat> (627)
S2302

>  <Name> (627)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (627)
N/A

>  <Target> (627)
Others

>  <Form> (627)
Free Base

>  <CAS> (627)
1405-86-3

>  <URL> (627)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Gramine.cdx
csChFnd80/07292114242D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   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
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    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  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (628)
727

>  <Formula> (628)
C11H14N2

>  <MolWeight> (628)
174.24226

>  <Cat> (628)
S2304

>  <Name> (628)
Gramine

>  <Synonyms> (628)
N/A

>  <Target> (628)
Others

>  <Form> (628)
Free Base

>  <CAS> (628)
87-52-5

>  <URL> (628)
http://www.selleckchem.com/products/Gramine.html

$$$$

csChFnd80/07292114242D

 67 73  0  0  0  0  0  0  0  0999 V2000
    8.8495  -10.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0619  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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728

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C47H80O17

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Gynostemma Extract

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>  <Target> (629)
Others

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Free Base

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80321-63-7 

>  <URL> (629)
http://www.selleckchem.com/products/Gynostemma-Extract.html

$$$$
Tolbutamide.cdx
csChFnd80/07292114242D

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730

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N/A 

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Potassium Channel 

>  <Form> (630)
Free Base

>  <CAS> (630)
64-77-7

>  <URL> (630)
http://www.selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/07292114242D

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731

>  <Formula> (631)
C16H14O6

>  <MolWeight> (631)
302.27876

>  <Cat> (631)
S2308

>  <Name> (631)
Hesperetin

>  <Synonyms> (631)
N/A

>  <Target> (631)
Histamine Receptor

>  <Form> (631)
Free Base

>  <CAS> (631)
520-33-2

>  <URL> (631)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/07292114242D

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   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
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 13 14  1  0  0  0  0
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 18 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
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 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 35 28  1  0  0  0  0
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 41 42  1  0  0  0  0
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M  END
>  <Mol_ID> (632)
732

>  <Formula> (632)
C28H34O15

>  <MolWeight> (632)
610.56056

>  <Cat> (632)
S2309

>  <Name> (632)
Hesperidin

>  <Synonyms> (632)
N/A

>  <Target> (632)
NULL

>  <Form> (632)
Free Base

>  <CAS> (632)
520-26-3

>  <URL> (632)
http://www.selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/07292114242D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (633)
733

>  <Formula> (633)
C18H18O2

>  <MolWeight> (633)
266.33432

>  <Cat> (633)
S2310

>  <Name> (633)
Honokiol

>  <Synonyms> (633)
N/A

>  <Target> (633)
Akt, MEK

>  <Form> (633)
Free Base

>  <CAS> (633)
35354-74-6

>  <URL> (633)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/07292114242D

 32 35  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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   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0265    6.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  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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 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
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 17 22  1  1  0  0  0
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 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
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M  END
>  <Mol_ID> (634)
734

>  <Formula> (634)
C24H40O4

>  <MolWeight> (634)
392.572

>  <Cat> (634)
S2311

>  <Name> (634)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (634)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA 

>  <Target> (634)
Others

>  <Form> (634)
Free Base

>  <CAS> (634)
83-49-8

>  <URL> (634)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Icariin.cdx
csChFnd80/07292114242D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (635)
735

>  <Formula> (635)
C33H40O15

>  <MolWeight> (635)
676.6617

>  <Cat> (635)
S2312

>  <Name> (635)
Icariin

>  <Synonyms> (635)
N/A

>  <Target> (635)
PDE

>  <Form> (635)
Free Base

>  <CAS> (635)
489-32-7

>  <URL> (635)
http://www.selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (636)
736

>  <Formula> (636)
C9H9NO

>  <MolWeight> (636)
147.17386

>  <Cat> (636)
S2313

>  <Name> (636)
Indole-3-carbinol

>  <Synonyms> (636)
N/A

>  <Target> (636)
NF-¦ÊB

>  <Form> (636)
Free Base

>  <CAS> (636)
700-06-1

>  <URL> (636)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (637)
737

>  <Formula> (637)
C15H10O6

>  <MolWeight> (637)
286.2363

>  <Cat> (637)
S2314

>  <Name> (637)
Kaempferol

>  <Synonyms> (637)
N/A

>  <Target> (637)
Estrogen/progestogen Receptor modulator

>  <Form> (637)
Free Base

>  <CAS> (637)
520-18-3

>  <URL> (637)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
Limonin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (638)
740

>  <Formula> (638)
C26H30O8

>  <MolWeight> (638)
470.5116

>  <Cat> (638)
S2319

>  <Name> (638)
Limonin

>  <Synonyms> (638)
N/A

>  <Target> (638)
Others

>  <Form> (638)
Free Base

>  <CAS> (638)
1180-71-8

>  <URL> (638)
http://www.selleckchem.com/products/Limonin.html

$$$$
Luteolin.cdx
csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (639)
741

>  <Formula> (639)
C15H10O6

>  <MolWeight> (639)
286.2363

>  <Cat> (639)
S2320

>  <Name> (639)
Luteolin

>  <Synonyms> (639)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (639)
PDE

>  <Form> (639)
Free Base

>  <CAS> (639)
491-70-3 

>  <URL> (639)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
Magnolol.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (640)
742

>  <Formula> (640)
C18H18O2

>  <MolWeight> (640)
266.33432

>  <Cat> (640)
S2321

>  <Name> (640)
Magnolol

>  <Synonyms> (640)
2,2'-Bichavicol

>  <Target> (640)
NF-¦ÊB

>  <Form> (640)
Free Base

>  <CAS> (640)
528-43-8

>  <URL> (640)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
matrine.cdx
csChFnd80/07292114242D

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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
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (641)
743

>  <Formula> (641)
C15H24N2O

>  <MolWeight> (641)
248.36386

>  <Cat> (641)
S2322

>  <Name> (641)
Matrine ((+)-Matrine)

>  <Synonyms> (641)
(+)-Matrine

>  <Target> (641)
Opioid Receptor

>  <Form> (641)
Free Base

>  <CAS> (641)
519-02-8 

>  <URL> (641)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

$$$$
Morin.cdx
csChFnd80/07292114242D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (642)
744

>  <Formula> (642)
C15H12O8

>  <MolWeight> (642)
320.25098

>  <Cat> (642)
S2325

>  <Name> (642)
Morin hydrate (Aurantica)

>  <Synonyms> (642)
N/A

>  <Target> (642)
Others

>  <Form> (642)
Hydrate

>  <CAS> (642)
6202-27-3

>  <URL> (642)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Myricetin.cdx
csChFnd80/07292114242D

 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> (643)
745

>  <Formula> (643)
C15H10O8

>  <MolWeight> (643)
318.2351

>  <Cat> (643)
S2326

>  <Name> (643)
Myricetin (Cannabiscetin)

>  <Synonyms> (643)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (643)
NULL

>  <Form> (643)
Free Base

>  <CAS> (643)
529-44-2

>  <URL> (643)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Myricitrin.cdx
csChFnd80/07292114242D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (644)
746

>  <Formula> (644)
C21H20O12

>  <MolWeight> (644)
464.3763

>  <Cat> (644)
S2327

>  <Name> (644)
Myricitrin (Myricitrine)

>  <Synonyms> (644)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (644)
PKC

>  <Form> (644)
Free Base

>  <CAS> (644)
17912-87-7

>  <URL> (644)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Nalidixic acid.cdx
csChFnd80/07292114242D

 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> (645)
747

>  <Formula> (645)
C12H12N2O3

>  <MolWeight> (645)
232.23528

>  <Cat> (645)
S2328

>  <Name> (645)
Nalidixic acid (NegGram)

>  <Synonyms> (645)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (645)
Topoisomerase

>  <Form> (645)
Free Base

>  <CAS> (645)
389-08-2

>  <URL> (645)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Naringin.cdx
csChFnd80/07292114242D

 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> (646)
748

>  <Formula> (646)
C27H32O14

>  <MolWeight> (646)
580.53458

>  <Cat> (646)
S2329

>  <Name> (646)
Naringin (Naringoside)

>  <Synonyms> (646)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (646)
P450 (e.g. CYP17)

>  <Form> (646)
Free Base

>  <CAS> (646)
10236-47-2 

>  <URL> (646)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
Nobiletin.cdx
csChFnd80/07292114242D

 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> (647)
750

>  <Formula> (647)
C21H22O8

>  <MolWeight> (647)
402.39458

>  <Cat> (647)
S2333

>  <Name> (647)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (647)
N/A 

>  <Target> (647)
MMP

>  <Form> (647)
Free Base

>  <CAS> (647)
478-01-3

>  <URL> (647)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/07292114242D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (648)
751

>  <Formula> (648)
C30H48O3

>  <MolWeight> (648)
456.70032

>  <Cat> (648)
S2334

>  <Name> (648)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (648)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (648)
Antifection

>  <Form> (648)
Free Base

>  <CAS> (648)
508-02-1

>  <URL> (648)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/07292114242D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (649)
752

>  <Formula> (649)
C20H28O6

>  <MolWeight> (649)
364.43272

>  <Cat> (649)
S2335

>  <Name> (649)
Oridonin (Isodonol)

>  <Synonyms> (649)
Isodonol

>  <Target> (649)
Others

>  <Form> (649)
Free Base

>  <CAS> (649)
28957-04-2

>  <URL> (649)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

$$$$
OROTIC ACID.cdx
csChFnd80/07292114242D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (650)
753

>  <Formula> (650)
C5H4N2O4

>  <MolWeight> (650)
156.09626

>  <Cat> (650)
S2336

>  <Name> (650)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (650)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (650)
Others

>  <Form> (650)
Free Base

>  <CAS> (650)
65-86-1

>  <URL> (650)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/07292114242D

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 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (651)
754

>  <Formula> (651)
C15H16O3

>  <MolWeight> (651)
244.28574

>  <Cat> (651)
S2337

>  <Name> (651)
Osthole (Osthol)

>  <Synonyms> (651)
Osthol, Ostole, Ostol

>  <Target> (651)
Others

>  <Form> (651)
Free Base

>  <CAS> (651)
484-12-8

>  <URL> (651)
http://www.selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/07292114242D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (652)
755

>  <Formula> (652)
C15H24N2O2

>  <MolWeight> (652)
264.36326

>  <Cat> (652)
S2338

>  <Name> (652)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (652)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (652)
Others

>  <Form> (652)
Free Base

>  <CAS> (652)
16837-52-8 

>  <URL> (652)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/07292114242D

 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
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    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
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    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
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M  END
>  <Mol_ID> (653)
757

>  <Formula> (653)
C15H20O3

>  <MolWeight> (653)
248.3175

>  <Cat> (653)
S2341

>  <Name> (653)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (653)
N/A 

>  <Target> (653)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (653)
Free Base

>  <CAS> (653)
20554-84-1

>  <URL> (653)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/07292114242D

 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
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (654)
758

>  <Formula> (654)
C15H14O5

>  <MolWeight> (654)
274.26866

>  <Cat> (654)
S2342

>  <Name> (654)
Phloretin

>  <Synonyms> (654)
Dihydronaringenin

>  <Target> (654)
SGLT

>  <Form> (654)
Free Base

>  <CAS> (654)
60-82-2

>  <URL> (654)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Piperine.cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (655)
760

>  <Formula> (655)
C17H19NO3

>  <MolWeight> (655)
285.33766

>  <Cat> (655)
S2344

>  <Name> (655)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (655)
Piperin 

>  <Target> (655)
P450 (e.g. CYP17)

>  <Form> (655)
Free Base

>  <CAS> (655)
94-62-2 

>  <URL> (655)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/07292114242D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   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> (656)
761

>  <Formula> (656)
C21H20O10

>  <MolWeight> (656)
432.3775

>  <Cat> (656)
S2346

>  <Name> (656)
Puerarin (Kakonein)

>  <Synonyms> (656)
NPI-31G 

>  <Target> (656)
5-HT Receptor

>  <Form> (656)
Free Base

>  <CAS> (656)
3681-99-0

>  <URL> (656)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/07292114242D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (657)
762

>  <Formula> (657)
C15H14O9

>  <MolWeight> (657)
338.26626

>  <Cat> (657)
S2347

>  <Name> (657)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (657)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (657)
Others

>  <Form> (657)
Dihydrate

>  <CAS> (657)
6151-25-3

>  <URL> (657)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/07292114242D

 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> (658)
763

>  <Formula> (658)
C18H13N3O

>  <MolWeight> (658)
287.31532

>  <Cat> (658)
S2349

>  <Name> (658)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (658)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (658)
COX

>  <Form> (658)
Free Base

>  <CAS> (658)
84-26-4

>  <URL> (658)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/07292114242D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (659)
764

>  <Formula> (659)
C27H30O16

>  <MolWeight> (659)
610.5175

>  <Cat> (659)
S2350

>  <Name> (659)
Rutin (Rutoside)

>  <Synonyms> (659)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (659)
NULL

>  <Form> (659)
Free Base

>  <CAS> (659)
153-18-4

>  <URL> (659)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Salicin.cdx
csChFnd80/07292114242D

 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> (660)
765

>  <Formula> (660)
C13H18O7

>  <MolWeight> (660)
286.27782

>  <Cat> (660)
S2351

>  <Name> (660)
Salicin (Salicoside, Salicine)

>  <Synonyms> (660)
Salicoside, Salicine

>  <Target> (660)
COX

>  <Form> (660)
Free Base

>  <CAS> (660)
138-52-3

>  <URL> (660)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Sclareol.cdx
csChFnd80/07292114242D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (661)
766

>  <Formula> (661)
C20H36O2

>  <MolWeight> (661)
308.49864

>  <Cat> (661)
S2354

>  <Name> (661)
Sclareol

>  <Synonyms> (661)
N/A

>  <Target> (661)
Others

>  <Form> (661)
Free Base

>  <CAS> (661)
515-03-7

>  <URL> (661)
http://www.selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/07292114242D

 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
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
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 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> (662)
767

>  <Formula> (662)
C15H12O8

>  <MolWeight> (662)
320.25098

>  <Cat> (662)
S2399

>  <Name> (662)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (662)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (662)
Others

>  <Form> (662)
Free Base

>  <CAS> (662)
27200-12-0

>  <URL> (662)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/07292114242D

 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
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    8.4955    2.1073    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
  2  3  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (663)
768

>  <Formula> (663)
C9H9NaO5

>  <MolWeight> (663)
220.15453

>  <Cat> (663)
S2401

>  <Name> (663)
Sodium Danshensu

>  <Synonyms> (663)
N/A

>  <Target> (663)
P450

>  <Form> (663)
Sodium Salt

>  <CAS> (663)
67920-52-9

>  <URL> (663)
http://www.selleckchem.com/products/Sodium-Danshensu.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/07292114242D

 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
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 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (664)
769

>  <Formula> (664)
C15H12O4

>  <MolWeight> (664)
256.25338

>  <Cat> (664)
S2404

>  <Name> (664)
Isoliquiritigenin

>  <Synonyms> (664)
N/A

>  <Target> (664)
Others

>  <Form> (664)
Free Base

>  <CAS> (664)
961-29-5

>  <URL> (664)
http://www.selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/07292114242D

 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
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    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
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  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (665)
770

>  <Formula> (665)
C15H22N2O

>  <MolWeight> (665)
246.34798

>  <Cat> (665)
S2405

>  <Name> (665)
Sophocarpine

>  <Synonyms> (665)
N/A

>  <Target> (665)
Others

>  <Form> (665)
Free Base

>  <CAS> (665)
6483-15-4

>  <URL> (665)
http://www.selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (666)
771

>  <Formula> (666)
C15H10O4

>  <MolWeight> (666)
254.2375

>  <Cat> (666)
S2406

>  <Name> (666)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (666)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (666)
EGFR, mTOR

>  <Form> (666)
Free Base

>  <CAS> (666)
481-74-3

>  <URL> (666)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/07292114242D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (667)
772

>  <Formula> (667)
C15H24O2

>  <MolWeight> (667)
236.34986

>  <Cat> (667)
S2407

>  <Name> (667)
Curcumol

>  <Synonyms> (667)
N/A

>  <Target> (667)
JAK

>  <Form> (667)
Free Base

>  <CAS> (667)
4871-97-0

>  <URL> (667)
http://www.selleckchem.com/products/Curcumol.html

$$$$
Astragaloside A.cdx
csChFnd80/07292114242D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    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  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  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
 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
 20 14  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 20  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
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 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
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (668)
777

>  <Formula> (668)
C41H68O14

>  <MolWeight> (668)
784.97022

>  <Cat> (668)
S2415

>  <Name> (668)
Astragaloside A

>  <Synonyms> (668)
Cyclosiversioside F

>  <Target> (668)
Calcium Channel

>  <Form> (668)
Free Base

>  <CAS> (668)
83207-58-3

>  <URL> (668)
http://www.selleckchem.com/products/astragaloside-a.html

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/07292114242D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2167    2.9122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (669)
778

>  <Formula> (669)
C7H17ClN2O2

>  <MolWeight> (669)
196.67508

>  <Cat> (669)
S2455

>  <Name> (669)
Bethanechol chloride

>  <Synonyms> (669)
N/A 

>  <Target> (669)
AChR

>  <Form> (669)
quaternary-N Chloride salt

>  <CAS> (669)
590-63-6

>  <URL> (669)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/07292114242D

 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> (670)
779

>  <Formula> (670)
C17H20Cl2N2S

>  <MolWeight> (670)
355.3251

>  <Cat> (670)
S2456

>  <Name> (670)
Chlorpromazine HCl

>  <Synonyms> (670)
Sonazine

>  <Target> (670)
Dopamine Receptor, Potassium Channel

>  <Form> (670)
Hydrochloride

>  <CAS> (670)
69-09-0

>  <URL> (670)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clonidine HCl.cdx
csChFnd80/07292114242D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    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
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (671)
780

>  <Formula> (671)
C9H10Cl3N3

>  <MolWeight> (671)
266.5548

>  <Cat> (671)
S2458

>  <Name> (671)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (671)
Catapres

>  <Target> (671)
Adrenergic Receptor

>  <Form> (671)
Hydrochloride

>  <CAS> (671)
4205-91-8

>  <URL> (671)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/07292114242D

 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
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   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (672)
782

>  <Formula> (672)
C16H14O4

>  <MolWeight> (672)
270.27996

>  <Cat> (672)
S3942

>  <Name> (672)
Cardamonin

>  <Synonyms> (672)
Alpinetin chalcone

>  <Target> (672)
Calcium Channel

>  <Form> (672)
free base

>  <CAS> (672)
18956-16-6

>  <URL> (672)
http://selleckchem.com/products/cardamonin.html

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/07292114242D

 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
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  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> (673)
783

>  <Formula> (673)
C19H28O2

>  <MolWeight> (673)
288.42442

>  <Cat> (673)
S2604

>  <Name> (673)
Dehydroepiandrosterone (DHEA)

>  <Synonyms> (673)
DHEA

>  <Target> (673)
Androgen Receptor

>  <Form> (673)
Free Base

>  <CAS> (673)
53-43-0

>  <URL> (673)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

$$$$
Domperidone.cdx
csChFnd80/07292114242D

 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
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    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
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    0.0000    1.0404    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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 18  4  1  0  0  0  0
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 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (674)
784

>  <Formula> (674)
C22H24ClN5O2

>  <MolWeight> (674)
425.91126

>  <Cat> (674)
S2461

>  <Name> (674)
Domperidone (Motilium)

>  <Synonyms> (674)
Motilium, Motillium, Motinorm, Costi 

>  <Target> (674)
Dopamine Receptor

>  <Form> (674)
Free Base

>  <CAS> (674)
57808-66-9

>  <URL> (674)
http://www.selleckchem.com/products/Domperidone(Motilium).html

$$$$
Estriol.cdx
csChFnd80/07292114242D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 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
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 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> (675)
785

>  <Formula> (675)
C18H24O3

>  <MolWeight> (675)
288.38136

>  <Cat> (675)
S2466

>  <Name> (675)
Estriol

>  <Synonyms> (675)
Oestriol

>  <Target> (675)
Estrogen/progestogen Receptor

>  <Form> (675)
Free Base

>  <CAS> (675)
50-27-1

>  <URL> (675)
http://www.selleckchem.com/products/Estriol(Oestriol).html

$$$$
Famciclovir.cdx
csChFnd80/07292114242D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (676)
786

>  <Formula> (676)
C14H19N5O4

>  <MolWeight> (676)
321.33176

>  <Cat> (676)
S2467

>  <Name> (676)
Famciclovir (Famvir)

>  <Synonyms> (676)
Famvir

>  <Target> (676)
Antifection

>  <Form> (676)
Free Base

>  <CAS> (676)
104227-87-4

>  <URL> (676)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Fenbendazole.cdx
csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    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 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  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
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (677)
787

>  <Formula> (677)
C15H13N3O2S

>  <MolWeight> (677)
299.34762

>  <Cat> (677)
S2468

>  <Name> (677)
Fenbendazole (Panacur)

>  <Synonyms> (677)
 Panacur, Safe-Guard

>  <Target> (677)
Antifection

>  <Form> (677)
Free Base

>  <CAS> (677)
43210-67-9

>  <URL> (677)
http://www.selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Gallamine triethiodide.cdx
csChFnd80/07292114242D

 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> (678)
788

>  <Formula> (678)
C30H60I3N3O3

>  <MolWeight> (678)
891.52911

>  <Cat> (678)
S2471

>  <Name> (678)
Gallamine triethiodide (Flaxedil)

>  <Synonyms> (678)
Flaxedil

>  <Target> (678)
AChR

>  <Form> (678)
tri-quaternary-N iodide salt

>  <CAS> (678)
65-29-2

>  <URL> (678)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Hexestrol.cdx
csChFnd80/07292114242D

 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> (679)
789

>  <Formula> (679)
C18H22O2

>  <MolWeight> (679)
270.36608

>  <Cat> (679)
S2473

>  <Name> (679)
Hexestrol (Bibenzyl)

>  <Synonyms> (679)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex 

>  <Target> (679)
Estrogen/progestogen Receptor

>  <Form> (679)
Free Base

>  <CAS> (679)
84-16-2

>  <URL> (679)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

$$$$
Imatinib.cdx
csChFnd80/07292114242D

 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
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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
    6.0496    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> (680)
790

>  <Formula> (680)
C29H31N7O

>  <MolWeight> (680)
493.60274

>  <Cat> (680)
S2475

>  <Name> (680)
Imatinib (STI571) 

>  <Synonyms> (680)
STI571, Glivec

>  <Form> (680)
Free Base

>  <CAS> (680)
152459-95-5

>  <URL> (680)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
LY 411575.cdx
csChFnd80/07292114242D

 35 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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Flt, JAK, c-RET

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Free Base

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936091-14-4

>  <URL> (684)
http://www.selleckchem.com/products/tg101209.html

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FXR

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Free Base

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629664-81-9

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http://www.selleckchem.com/products/way-362450.html

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>  <URL> (686)
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ATPase

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Free Base

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78415-72-2

>  <URL> (687)
http://www.selleckchem.com/products/Milrinone(Primacor).html

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802

>  <Formula> (688)
C22H30Cl2N4O6

>  <MolWeight> (688)
517.4028

>  <Cat> (688)
S2485

>  <Name> (688)
Mitoxantrone 2HCl

>  <Synonyms> (688)
NSC-301739

>  <Target> (688)
Topoisomerase

>  <Form> (688)
Dihydrochloride

>  <CAS> (688)
70476-82-3

>  <URL> (688)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
Moroxydine HCl.cdx
csChFnd80/07292114242D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (689)
803

>  <Formula> (689)
C6H14ClN5O

>  <MolWeight> (689)
207.66126

>  <Cat> (689)
S2486

>  <Name> (689)
Moroxydine HCl

>  <Synonyms> (689)
N/A

>  <Target> (689)
Antifection

>  <Form> (689)
Hydrochloride

>  <CAS> (689)
3160-91-6

>  <URL> (689)
http://www.selleckchem.com/products/Moroxydine-hydrochloride.html

$$$$
Mycophenolic acid.cdx
csChFnd80/07292114242D

 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> (690)
804

>  <Formula> (690)
C17H20O6

>  <MolWeight> (690)
320.3371

>  <Cat> (690)
S2487

>  <Name> (690)
Mycophenolic acid

>  <Synonyms> (690)
Mycophenolate, RS-61443

>  <Target> (690)
Dehydrogenase

>  <Form> (690)
Free Base

>  <CAS> (690)
24280-93-1

>  <URL> (690)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
nateglinide.cdx
csChFnd80/07292114242D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    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    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  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
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    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  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  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  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
 13 16  1  1  0  0  0
 16 17  2  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> (691)
805

>  <Formula> (691)
C19H27NO3

>  <MolWeight> (691)
317.42258

>  <Cat> (691)
S2489

>  <Name> (691)
Nateglinide (Starlix)

>  <Synonyms> (691)
Starlix

>  <Target> (691)
Potassium Channel

>  <Form> (691)
Free Base

>  <CAS> (691)
105816-04-4

>  <URL> (691)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Novobiocin sodium.cdx
csChFnd80/07292114242D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (692)
807

>  <Formula> (692)
C31H35N2NaO11

>  <MolWeight> (692)
634.60617

>  <Cat> (692)
S2492

>  <Name> (692)
Novobiocin sodium (Albamycin)

>  <Synonyms> (692)
Albamycin, Cathomycin

>  <Target> (692)
Topoisomerase

>  <Form> (692)
Sodium Salt

>  <CAS> (692)
1476-53-5

>  <URL> (692)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olanzapine.cdx
csChFnd80/07292114242D

 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> (693)
808

>  <Formula> (693)
C17H20N4S

>  <MolWeight> (693)
312.4325

>  <Cat> (693)
S2493

>  <Name> (693)
Olanzapine (Zyprexa)

>  <Synonyms> (693)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (693)
5-HT Receptor, Dopamine Receptor

>  <Form> (693)
Free Base

>  <CAS> (693)
132539-06-1

>  <URL> (693)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Olopatadine HCl.cdx
csChFnd80/07292114242D

 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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    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (694)
809

>  <Formula> (694)
C21H24ClNO3

>  <MolWeight> (694)
373.87316

>  <Cat> (694)
S2494

>  <Name> (694)
Olopatadine hydrochloride (Opatanol)

>  <Synonyms> (694)
Opatanol, Pataday, Patanase, Allelock 

>  <Target> (694)
Histamine Receptor

>  <Form> (694)
Hydrochloride

>  <CAS> (694)
140462-76-6

>  <URL> (694)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/07292114242D

 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> (695)
810

>  <Formula> (695)
C13H12N2O2

>  <MolWeight> (695)
228.24658

>  <Cat> (695)
S2496

>  <Name> (695)
Ozagrel

>  <Synonyms> (695)
OKY 046 

>  <Target> (695)
Factor Xa

>  <Form> (695)
Free Base

>  <CAS> (695)
82571-53-7

>  <URL> (695)
http://www.selleckchem.com/products/Ozagrel.html

$$$$
Pancuronium bromide.cdx
csChFnd80/07292114242D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    6.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    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
    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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 10  5  1  0  0  0  0
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 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
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
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 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> (696)
811

>  <Formula> (696)
C35H60Br2N2O4

>  <MolWeight> (696)
732.6699

>  <Cat> (696)
S2497

>  <Name> (696)
Pancuronium dibromide

>  <Synonyms> (696)
N/A

>  <Target> (696)
AChR

>  <Form> (696)
di-quaternary-N bromide salt

>  <CAS> (696)
15500-66-0

>  <URL> (696)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

$$$$
GSK2126458.cdx
csChFnd80/07292114242D

 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
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    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (697)
812

>  <Formula> (697)
C25H17F2N5O3S

>  <MolWeight> (697)
505.4959864

>  <Cat> (697)
S2658

>  <Name> (697)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (697)
N/A 

>  <Target> (697)
PI3K, mTOR

>  <Form> (697)
Free Base

>  <CAS> (697)
1086062-66-9 

>  <URL> (697)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Racecadotril.cdx
csChFnd80/07292114242D

 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
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    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  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
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 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> (698)
814

>  <Formula> (698)
C21H23NO4S

>  <MolWeight> (698)
385.47662

>  <Cat> (698)
S2503

>  <Name> (698)
Racecadotril (Acetorphan)

>  <Synonyms> (698)
Acetorphan

>  <Target> (698)
Opioid Receptor

>  <Form> (698)
Free Base

>  <CAS> (698)
81110-73-8

>  <URL> (698)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Ribavirin.cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (699)
815

>  <Formula> (699)
C8H12N4O5

>  <MolWeight> (699)
244.20468

>  <Cat> (699)
S2504

>  <Name> (699)
Ribavirin (Copegus)

>  <Synonyms> (699)
Rebetol, Ribasphere, Vilona, Virazole 

>  <Target> (699)
Antifection

>  <Form> (699)
Free Base

>  <CAS> (699)
36791-04-5

>  <URL> (699)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/07292114242D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (700)
816

>  <Formula> (700)
C22H23N3O7S

>  <MolWeight> (700)
473.49892

>  <Cat> (700)
S2505

>  <Name> (700)
Rosiglitazone maleate

>  <Synonyms> (700)
N/A

>  <Target> (700)
PPAR

>  <Form> (700)
Maleate

>  <CAS> (700)
155141-29-0

>  <URL> (700)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/07292114242D

 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
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   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
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  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
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 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20  1  1  6  0  0  0
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 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (701)
817

>  <Formula> (701)
C17H22BrNO4

>  <MolWeight> (701)
384.26488

>  <Cat> (701)
S2508

>  <Name> (701)
Scopolamine hydrobromide

>  <Synonyms> (701)
N/A

>  <Target> (701)
AChR

>  <Form> (701)
Hydrobromide

>  <CAS> (701)
114-49-8

>  <URL> (701)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

$$$$
Sotalol HCl.cdx
csChFnd80/07292114242D

 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
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   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (702)
818

>  <Formula> (702)
C12H21ClN2O3S

>  <MolWeight> (702)
308.82474

>  <Cat> (702)
S2509

>  <Name> (702)
Sotalol HCl

>  <Synonyms> (702)
Sotalex

>  <Target> (702)
Adrenergic Receptor

>  <Form> (702)
Hydrochloride

>  <CAS> (702)
959-24-0

>  <URL> (702)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Sulfadoxine.cdx
csChFnd80/07292114242D

 21 22  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    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
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   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
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 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
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (703)
820

>  <Formula> (703)
C12H14N4O4S

>  <MolWeight> (703)
310.32896

>  <Cat> (703)
S2511

>  <Name> (703)
Sulfadoxine (Sulphadoxine)

>  <Synonyms> (703)
Sulphadoxine

>  <Target> (703)
Antifection

>  <Form> (703)
Free Base

>  <CAS> (703)
2447-57-6

>  <URL> (703)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/07292114242D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    5.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    4.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    6.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    9.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7338    2.5361    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
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (704)
822

>  <Formula> (704)
C23H39ClN6O7S

>  <MolWeight> (704)
579.10976

>  <Cat> (704)
S2515

>  <Name> (704)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Synonyms> (704)
Levitra 

>  <Target> (704)
PDE

>  <Form> (704)
Hydrochloride trihydrate

>  <CAS> (704)
224785-90-4

>  <URL> (704)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/07292114242D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    4.8455    4.8927    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
    7.2620    4.8927    0.0000 N   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
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    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
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (705)
823

>  <Formula> (705)
C20H24ClN

>  <MolWeight> (705)
313.86426

>  <Cat> (705)
S2517

>  <Name> (705)
Maprotiline hydrochloride

>  <Synonyms> (705)
Deprilept, Ludiomil, Psymion

>  <Target> (705)
Reuptake inhibitor

>  <Form> (705)
Hydrochloride

>  <CAS> (705)
10347-81-6

>  <URL> (705)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/07292114242D

 17 18  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
    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
    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
    4.8455    2.7976    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
    6.2001    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    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  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
  5 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 12  1  0  0  0  0
M  END
>  <Mol_ID> (706)
824

>  <Formula> (706)
C14H15ClN2

>  <MolWeight> (706)
246.7353

>  <Cat> (706)
S2519

>  <Name> (706)
Naphazoline hydrochloride (Naphcon)

>  <Synonyms> (706)
Naphcon, Albalon

>  <Target> (706)
Adrenergic Receptor

>  <Form> (706)
Hydrochloride

>  <CAS> (706)
550-99-2

>  <URL> (706)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Ciclopirox.cdx
csChFnd80/07292114242D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (707)
829

>  <Formula> (707)
C12H17NO2

>  <MolWeight> (707)
207.26888

>  <Cat> (707)
S2528

>  <Name> (707)
Ciclopirox (Penlac)

>  <Synonyms> (707)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (707)
ATPase

>  <Form> (707)
Free Base

>  <CAS> (707)
29342-05-0

>  <URL> (707)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Dopamine hydrochloride.cdx
csChFnd80/07292114242D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (708)
830

>  <Formula> (708)
C8H12ClNO2

>  <MolWeight> (708)
189.63938

>  <Cat> (708)
S2529

>  <Name> (708)
Dopamine hydrochloride (Inotropin)

>  <Synonyms> (708)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin 

>  <Target> (708)
Dopamine Receptor

>  <Form> (708)
Hydrochloride 

>  <CAS> (708)
62-31-7

>  <URL> (708)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/07292114242D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4895    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1268    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5517    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7641    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    3.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (709)
832

>  <Formula> (709)
C22H38O7

>  <MolWeight> (709)
414.53292

>  <Cat> (709)
S2532

>  <Name> (709)
L-Ascorbyl 6-palmitate

>  <Synonyms> (709)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal 

>  <Target> (709)
Others

>  <Form> (709)
Free Base

>  <CAS> (709)
137-66-6

>  <URL> (709)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/07292114242D

 24 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
    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  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   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
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (710)
833

>  <Formula> (710)
C17H22ClNO3

>  <MolWeight> (710)
323.81448

>  <Cat> (710)
S2533

>  <Name> (710)
Ritodrine hydrochloride (Yutopar)

>  <Synonyms> (710)
DU 21220; Miolene; NSC 291565

>  <Target> (710)
Adrenergic Receptor

>  <Form> (710)
Hydrochloride

>  <CAS> (710)
23239-51-2

>  <URL> (710)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Econazole nitrate.cdx
csChFnd80/07292114242D

 28 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  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   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
    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
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  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
 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  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 10 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 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (711)
835

>  <Formula> (711)
C18H16Cl3N3O4

>  <MolWeight> (711)
444.69634

>  <Cat> (711)
S2535

>  <Name> (711)
Econazole nitrate (Spectazole)

>  <Synonyms> (711)
Ecostatin, Epi-Pevaryl, Gyno-Pevaryl, Gynoryl, Ifenec, Micogin, NSC 243115, Palavale, Pevaryl 

>  <Target> (711)
Calcium Channel

>  <Form> (711)
Nitrate

>  <CAS> (711)
24169-02-6

>  <URL> (711)
http://www.selleckchem.com/products/Econazole-nitrate-Spectazole.html

$$$$
Miconazole.cdx
csChFnd80/07292114242D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   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    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  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
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   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
    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
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    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
  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 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 12  1  0  0  0  0
 14 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 14  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (712)
836

>  <Formula> (712)
C18H14Cl4N2O

>  <MolWeight> (712)
416.12856

>  <Cat> (712)
S2536

>  <Name> (712)
Miconazole (Monistat)

>  <Synonyms> (712)
Daktarin IV, MJR 1762, Monistat IV, NSC 170986, R 18134, Zimybase 

>  <Target> (712)
Others

>  <Form> (712)
Free Base

>  <CAS> (712)
22916-47-8

>  <URL> (712)
http://www.selleckchem.com/products/Miconazole-Monistat.html

$$$$
Secnidazole.cdx
csChFnd80/07292114242D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2556    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (713)
837

>  <Formula> (713)
C7H11N3O3

>  <MolWeight> (713)
185.18054

>  <Cat> (713)
S2537

>  <Name> (713)
Secnidazole (Flagentyl)

>  <Synonyms> (713)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (713)
Antifection

>  <Form> (713)
Free Base

>  <CAS> (713)
3366-95-8

>  <URL> (713)
http://www.selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
untitled.cdx
csChFnd80/07292114242D

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   15.1718    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    6.7035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
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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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
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 22 24  2  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  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (714)
838

>  <Formula> (714)
C19H18ClN3O5S

>  <MolWeight> (714)
435.88132

>  <Cat> (714)
S3002

>  <Name> (714)
Rivaroxaban (Xarelto)

>  <Synonyms> (714)
N/A 

>  <Target> (714)
Factor Xa

>  <Form> (714)
Free Base

>  <CAS> (714)
366789-02-8

>  <URL> (714)
http://www.selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/07292114242D

 23 22  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (715)
839

>  <Formula> (715)
C19H34ClNO2

>  <MolWeight> (715)
343.93176

>  <Cat> (715)
S5002

>  <Name> (715)
Fingolimod (FTY720) HCl

>  <Synonyms> (715)
Gilenia 

>  <Target> (715)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (715)
Hydrochloride

>  <URL> (715)
http://www.selleckchem.com/products/FTY720.html

$$$$
CP-690550 citrate.cdx
csChFnd80/07292114242D

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 17 12  1  0  0  0  0
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 14 19  1  0  0  0  0
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 22 23  3  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 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
M  END
>  <Mol_ID> (716)
841

>  <Formula> (716)
C22H28N6O8

>  <MolWeight> (716)
504.49312

>  <Cat> (716)
S5001

>  <Name> (716)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (716)
N/A 

>  <Target> (716)
JAK

>  <Form> (716)
Citrate

>  <CAS> (716)
540737-29-9

>  <URL> (716)
http://www.selleckchem.com/products/CP-690550.html

$$$$
Toremifene Citrate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (721)
846

>  <Formula> (721)
C14H22N4O4S

>  <MolWeight> (721)
342.41388

>  <Cat> (721)
S2225

>  <Name> (721)
TAME

>  <Synonyms> (721)
N/A

>  <Target> (721)
APC

>  <Form> (721)
Free Base

>  <CAS> (721)
901-47-3

>  <URL> (721)
http://www.selleckchem.com/products/TAME.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/07292114242D

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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (722)
847

>  <Formula> (722)
C20H16ClN5O3

>  <MolWeight> (722)
409.82574

>  <Cat> (722)
S2231

>  <Name> (722)
Telatinib (BAY 57-9352)

>  <Synonyms> (722)
N/A 

>  <Target> (722)
VEGFR, PDGFR, c-Kit

>  <Form> (722)
Free Base

>  <CAS> (722)
332012-40-5

>  <URL> (722)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Neohesperidin.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (723)
848

>  <Formula> (723)
C28H34O15

>  <MolWeight> (723)
610.56056

>  <Cat> (723)
S2332

>  <Name> (723)
Neohesperidin

>  <Synonyms> (723)
N/A

>  <Target> (723)
ROS

>  <Form> (723)
Free Base

>  <CAS> (723)
13241-33-3 

>  <URL> (723)
http://www.selleckchem.com/products/Neohesperidin.html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (724)
849

>  <Formula> (724)
C19H24Cl2N2

>  <MolWeight> (724)
351.31326

>  <Cat> (724)
S2541

>  <Name> (724)
Clomipramine hydrochloride (Anafranil)

>  <Synonyms> (724)
Anafranil

>  <Target> (724)
5-HT Receptor

>  <Form> (724)
Hydrochloride

>  <CAS> (724)
17321-77-6

>  <URL> (724)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/07292114242D

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Phenformin hydrochloride 

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AMPK

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Hydrochloride 

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834-28-6

>  <URL> (725)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
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853

>  <Formula> (726)
C37H67NO13

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733.92678

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s1635

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Erythromycin

>  <Synonyms> (726)
E-Mycin

>  <Target> (726)
Antifection

>  <Form> (726)
Free Base

>  <CAS> (726)
114-07-8

>  <URL> (726)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

$$$$
AZD5438.cdx
csChFnd80/07292114242D

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AZD5438

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N/A 

>  <Target> (727)
CDK

>  <Form> (727)
Free Base

>  <CAS> (727)
602306-29-6 

>  <URL> (727)
http://www.selleckchem.com/products/AZD5438.html

$$$$
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>  <Cat> (728)
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Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (728)
CK-1827452, CK1827452 

>  <Target> (728)
ATPase

>  <Form> (728)
Free Base

>  <CAS> (728)
873697-71-3

>  <URL> (728)
http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
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M  END
>  <Mol_ID> (729)
856

>  <Formula> (729)
C26H41N3O5

>  <MolWeight> (729)
475.62084

>  <Cat> (729)
S2619

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MG-132

>  <Synonyms> (729)
N/A 

>  <Target> (729)
Proteasome

>  <Form> (729)
Free Base

>  <CAS> (729)
133407-82-6 

>  <URL> (729)
http://www.selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (730)
857

>  <Formula> (730)
C21H22N6O3

>  <MolWeight> (730)
406.43778

>  <Cat> (730)
S2624

>  <Name> (730)
OSI-027

>  <Synonyms> (730)
N/A 

>  <Target> (730)
mTOR

>  <Form> (730)
Free Base

>  <CAS> (730)
936890-98-1

>  <URL> (730)
http://www.selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/07292114242D

 24 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (731)
858

>  <Formula> (731)
C17H17N7

>  <MolWeight> (731)
319.36378

>  <Cat> (731)
S2622

>  <Name> (731)
PP-121

>  <Synonyms> (731)
N/A

>  <Target> (731)
DNA-PK, mTOR, PDGF

>  <Form> (731)
Free Base

>  <CAS> (731)
1092788-83-4

>  <URL> (731)
http://www.selleckchem.com/products/PP121.html

$$$$
Trospium chloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (732)
859

>  <Formula> (732)
C25H30ClNO3

>  <MolWeight> (732)
427.9636

>  <Cat> (732)
S2549

>  <Name> (732)
Trospium chloride (Sanctura)

>  <Synonyms> (732)
Sanctura

>  <Target> (732)
AChR

>  <Form> (732)
quaternary-N chloride salt

>  <CAS> (732)
10405-02-4

>  <URL> (732)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
Tolterodine tartrate.cdx
csChFnd80/07292114242D

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   13.6242    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7291    6.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7291    4.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0291    3.1873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1291    4.3998    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
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 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
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  6  0  0  0
 29 31  1  0  0  0  0
 29 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (733)
860

>  <Formula> (733)
C26H37NO7

>  <MolWeight> (733)
475.57448

>  <Cat> (733)
S2550

>  <Name> (733)
Tolterodine tartrate (Detrol LA)

>  <Synonyms> (733)
Detrol LA, Kabi-2234, PNU-200583E 

>  <Target> (733)
AChR

>  <Form> (733)
Tartrate 

>  <CAS> (733)
124937-52-6

>  <URL> (733)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

$$$$
WP1130.cdx
csChFnd80/07292114242D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4965    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9018    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9018    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3267    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
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 24 16  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (734)
861

>  <Formula> (734)
C19H18BrN3O

>  <MolWeight> (734)
384.26972

>  <Cat> (734)
S2243

>  <Name> (734)
Degrasyn (WP1130)

>  <Synonyms> (734)
N/A

>  <Target> (734)
DUB, Bcr-Abl

>  <Form> (734)
Free Base

>  <CAS> (734)
856243-80-6

>  <URL> (734)
http://www.selleckchem.com/products/WP1130.html

$$$$
Clomifene citrate.cdx
csChFnd80/07292114242D

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    3.6373    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.6037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8412    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 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
 25 28  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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (735)
862

>  <Formula> (735)
C32H36ClNO8

>  <MolWeight> (735)
598.08314

>  <Cat> (735)
S2561

>  <Name> (735)
Clomifene citrate (Serophene)

>  <Synonyms> (735)
Clomid, Serophene, Milophene

>  <Target> (735)
Estrogen/progestogen Receptor

>  <Form> (735)
Citrate

>  <CAS> (735)
50-41-9

>  <URL> (735)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
Cloxacillin sodium.cdx
csChFnd80/07292114242D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9743    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7058    3.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5287    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    5.7993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    6.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7411    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
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  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  5 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (736)
863

>  <Formula> (736)
C19H19ClN3NaO6S

>  <MolWeight> (736)
475.87843

>  <Cat> (736)
S2564

>  <Name> (736)
Cloxacillin sodium

>  <Synonyms> (736)
Cloxapen, Cloxacap, Orbenin

>  <Target> (736)
Antifection

>  <Form> (736)
Sodium Salt & hydrate

>  <CAS> (736)
7081-44-9

>  <URL> (736)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
Cortisone acetate.cdx
csChFnd80/07292114242D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (737)
865

>  <Formula> (737)
C23H30O6

>  <MolWeight> (737)
402.4807

>  <Cat> (737)
S2559

>  <Name> (737)
Cortisone acetate (Cortone)

>  <Synonyms> (737)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (737)
Glucocorticoid Receptor

>  <Form> (737)
Free Base

>  <CAS> (737)
18357

>  <URL> (737)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/07292114242D

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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (738)
866

>  <Formula> (738)
C11H18ClNO3

>  <MolWeight> (738)
247.71852

>  <Cat> (738)
S2566

>  <Name> (738)
Isoprenaline hydrochloride

>  <Synonyms> (738)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747 

>  <Target> (738)
Adrenergic Receptor

>  <Form> (738)
Hydrochloride

>  <CAS> (738)
51-30-9

>  <URL> (738)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/07292114242D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (739)
867

>  <Formula> (739)
C18H19N3O3S

>  <MolWeight> (739)
357.42676

>  <Cat> (739)
S2556

>  <Name> (739)
Rosiglitazone (Avandia)

>  <Synonyms> (739)
Avandia, BRL-49653

>  <Target> (739)
PPAR

>  <Form> (739)
Free Base

>  <CAS> (739)
122320-73-4

>  <URL> (739)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/07292114242D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (740)
868

>  <Formula> (740)
C18H21F3N6O2

>  <MolWeight> (740)
410.3935496

>  <Cat> (740)
S2247

>  <Name> (740)
BKM120 (NVP-BKM120)

>  <Synonyms> (740)
N/A 

>  <Target> (740)
PI3K

>  <Form> (740)
Free Base

>  <CAS> (740)
944396-07-0

>  <URL> (740)
http://www.selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/07292114242D

 25 28  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> (741)
869

>  <Formula> (741)
C19H12ClN3O2

>  <MolWeight> (741)
349.77048

>  <Cat> (741)
S2248

>  <Name> (741)
cx-4945 (Silmitasertib)

>  <Synonyms> (741)
N/A 

>  <Target> (741)
PKC

>  <Form> (741)
Free Base

>  <CAS> (741)
1009820-21-6

>  <URL> (741)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/07292114242D

 42 44  0  0  0  0  0  0  0  0999 V2000
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Liver X Receptor

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hydrochloride

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405911-17-3

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700874-72-2

>  <URL> (743)
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1035555-63-5

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405168-58-3

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http://www.selleckchem.com/products/chir-124.html

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Free Base

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1234703-40-2

>  <URL> (752)
http://www.selleckchem.com/products/ly2608204.html

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471905-41-6 

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mTOR

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1144068-46-1

>  <URL> (759)
http://www.selleckchem.com/products/wye-125132.html

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603139-19-1

>  <URL> (760)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

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Tosylate

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94055-76-2

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http://www.selleckchem.com/products/suplatast-tosilate.html

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Free Base

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601514-19-6

>  <URL> (763)
http://www.selleckchem.com/products/TWS119.html

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untitled.cdx
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IGF-1R

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468740-43-4

>  <URL> (764)
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M  END
>  <Mol_ID> (766)
906

>  <Formula> (766)
C20H24O9

>  <MolWeight> (766)
408.39916

>  <Cat> (766)
S2026

>  <Name> (766)
Ginkgolide A

>  <Synonyms> (766)
BN52020

>  <Target> (766)
GABA Receptor

>  <Form> (766)
Free Base

>  <CAS> (766)
15291-75-5

>  <URL> (766)
http://www.selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (767)
907

>  <Formula> (767)
C21H20O6

>  <MolWeight> (767)
368.3799

>  <Cat> (767)
S1848

>  <Name> (767)
Curcumin

>  <Synonyms> (767)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (767)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (767)
Free Base

>  <CAS> (767)
458-37-7

>  <URL> (767)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Ciproxifan.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (768)
908

>  <Formula> (768)
C20H22N2O6

>  <MolWeight> (768)
386.39848

>  <Cat> (768)
S2813

>  <Name> (768)
Ciproxifan Maleate

>  <Synonyms> (768)
FUB 359

>  <Target> (768)
Histamine Receptor 

>  <Form> (768)
Maleate

>  <CAS> (768)
184025-19-2

>  <URL> (768)
http://www.selleckchem.com/products/ciproxifan.html

$$$$
LY2603618.cdx
csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (769)
909

>  <Formula> (769)
C18H22BrN5O3

>  <MolWeight> (769)
436.30298

>  <Cat> (769)
S2626

>  <Name> (769)
LY2603618 (IC-83)

>  <Synonyms> (769)
N/A 

>  <Target> (769)
Chk

>  <Form> (769)
Free Base

>  <CAS> (769)
911222-45-2

>  <URL> (769)
http://www.selleckchem.com/products/LY2603618-IC-83.html

$$$$
Prednisolone acetate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (770)
910

>  <Formula> (770)
C23H30O6

>  <MolWeight> (770)
402.4807

>  <Cat> (770)
S2570

>  <Name> (770)
Prednisolone acetate (Omnipred)

>  <Synonyms> (770)
Omnipred

>  <Target> (770)
Glucocorticoid Receptor

>  <Form> (770)
Free Base

>  <CAS> (770)
52-21-1

>  <URL> (770)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (771)
911

>  <Formula> (771)
C6H8O4

>  <MolWeight> (771)
144.12532

>  <Cat> (771)
S2586

>  <Name> (771)
Dimethyl Fumarate

>  <Synonyms> (771)
N/A

>  <Target> (771)
Others

>  <Form> (771)
Free Base

>  <CAS> (771)
624-49-7

>  <URL> (771)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
Clinofbrate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (772)
912

>  <Formula> (772)
C28H36O6

>  <MolWeight> (772)
468.58184

>  <Cat> (772)
S2664

>  <Name> (772)
Clinofibrate

>  <Synonyms> (772)
Lipoclin

>  <Target> (772)
RAAS

>  <Form> (772)
Free Base

>  <CAS> (772)
30299-08-2

>  <URL> (772)
http://www.selleckchem.com/products/clinofibrate.html

$$$$
GSK1120212.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (773)
913

>  <Formula> (773)
C26H23FIN5O4

>  <MolWeight> (773)
615.3947932

>  <Cat> (773)
S2673

>  <Name> (773)
GSK1120212 (Trametinib)

>  <Synonyms> (773)
GSK212 

>  <Target> (773)
MEK 

>  <Form> (773)
Free Base

>  <CAS> (773)
871700-17-3

>  <URL> (773)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

$$$$
ICG001.cdx
csChFnd80/07292114242D

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Wnt/beta-catenin

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780757-88-2

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http://www.selleckchem.com/products/icg-001.html

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FAAH

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1196109-52-0

>  <URL> (775)
http://www.selleckchem.com/products/pf-3845.html

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HSP

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Free Base

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908115-27-5

>  <URL> (776)
http://www.selleckchem.com/products/pf-04929113.html

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ADL5859 HCl

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N/A 

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Opioid Receptor

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Hydrochloride

>  <CAS> (777)
850173-95-4

>  <URL> (777)
http://www.selleckchem.com/products/ADL-5859.html

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>  <CAS> (778)
52214-84-3

>  <URL> (778)
http://www.selleckchem.com/products/ciprofibrate.html

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M  END
>  <Mol_ID> (779)
920

>  <Formula> (779)
C32H34Cl2N4O4S

>  <MolWeight> (779)
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>  <Cat> (779)
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>  <Name> (779)
PHA-665752

>  <Synonyms> (779)
N/A 

>  <Target> (779)
c-Met

>  <Form> (779)
Free Base

>  <CAS> (779)
477575-56-7

>  <URL> (779)
http://www.selleckchem.com/products/PHA-665752.html

$$$$
Geldanamycin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (780)
922

>  <Formula> (780)
C29H40N2O9

>  <MolWeight> (780)
560.6359

>  <Cat> (780)
S2713

>  <Name> (780)
Geldanamycin

>  <Synonyms> (780)
N/A

>  <Target> (780)
HSP

>  <Form> (780)
Free Base

>  <CAS> (780)
30562-34-6

>  <URL> (780)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
A769662.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (781)
923

>  <Formula> (781)
C20H12N2O3S

>  <MolWeight> (781)
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>  <Cat> (781)
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>  <Name> (781)
A-769662

>  <Synonyms> (781)
N/A

>  <Target> (781)
AMPK

>  <Form> (781)
Free Base

>  <CAS> (781)
844499-71-4

>  <URL> (781)
http://www.selleckchem.com/products/a-769662.html

$$$$
KX2-391.cdx
csChFnd80/07292114242D

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1116235-97-2

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244218-51-7

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M  END
>  <Mol_ID> (790)
934

>  <Formula> (790)
C15H19N7O3S

>  <MolWeight> (790)
377.42146

>  <Cat> (790)
S2699

>  <Name> (790)
CH5132799

>  <Synonyms> (790)
N/A

>  <Target> (790)
PI3K, mTOR

>  <Form> (790)
Free Base

>  <CAS> (790)
1007207-67-1

>  <URL> (790)
http://www.selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (791)
935

>  <Formula> (791)
C23H30N8O3S

>  <MolWeight> (791)
498.6011

>  <Cat> (791)
S2696

>  <Name> (791)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (791)
N/A 

>  <Target> (791)
mTOR, PI3K

>  <Form> (791)
Free Base

>  <CAS> (791)
1032754-93-0

>  <URL> (791)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (792)
936

>  <Formula> (792)
C14H16ClF2N3S

>  <MolWeight> (792)
331.8117464

>  <Cat> (792)
S2695

>  <Name> (792)
Nepicastat hydrochloride

>  <Synonyms> (792)
SYN117

>  <Target> (792)
Hydroxylase

>  <Form> (792)
Hydrochloride

>  <CAS> (792)
170151-24-3

>  <URL> (792)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (793)
937

>  <Formula> (793)
C20H23BrN2O4

>  <MolWeight> (793)
435.31162

>  <Cat> (793)
S2585

>  <Name> (793)
Brompheniramine hydrogen maleate

>  <Synonyms> (793)
N/A

>  <Target> (793)
Histamine Receptor

>  <Form> (793)
Maleate

>  <CAS> (793)
980-71-2

>  <URL> (793)
http://www.selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/07292114242D

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   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  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
  5 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (794)
938

>  <Formula> (794)
C24H26N2O4

>  <MolWeight> (794)
406.47424

>  <Cat> (794)
S1831

>  <Name> (794)
Carvedilol

>  <Synonyms> (794)
Coreg, Dilatrend

>  <Target> (794)
Adrenergic Receptor

>  <Form> (794)
Free Base

>  <CAS> (794)
72956-09-3

>  <URL> (794)
http://www.selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/07292114242D

 14 13  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    2.7976    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
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   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
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   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
  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
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (795)
939

>  <Formula> (795)
C9H14ClNO2

>  <MolWeight> (795)
203.66596

>  <Cat> (795)
S2569

>  <Name> (795)
Phenylephrine hydrochloride

>  <Synonyms> (795)
N/A

>  <Target> (795)
Adrenergic Receptor

>  <Form> (795)
Hydrochloride

>  <CAS> (795)
61-76-7

>  <URL> (795)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/07292114242D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    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
    4.8455    2.7951    0.0000 H   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
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0019    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 12 24  1  1  0  0  0
 10 25  1  6  0  0  0
  7 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (796)
940

>  <Formula> (796)
C24H34O4

>  <MolWeight> (796)
386.52436

>  <Cat> (796)
S2567

>  <Name> (796)
Medroxyprogesterone acetate

>  <Synonyms> (796)
Medroxyprogesterone 17-acetate, MPA 

>  <Target> (796)
Estrogen/progestogen Receptor

>  <Form> (796)
Free Base

>  <CAS> (796)
71-58-9

>  <URL> (796)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/07292114242D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    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  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (797)
943

>  <Formula> (797)
C8H12ClNO2

>  <MolWeight> (797)
189.63938

>  <Cat> (797)
S3188

>  <Name> (797)
(+,-)-Octopamine HCl

>  <Synonyms> (797)
N/A 

>  <Target> (797)
Dopamine Receptor

>  <Form> (797)
HCl

>  <CAS> (797)
770-05-8

>  <URL> (797)
http://www.selleckchem.com/products/octopamine-hcl.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/07292114242D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.3455    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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  6 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (798)
944

>  <Formula> (798)
C21H21Cl2NO5

>  <MolWeight> (798)
438.30114

>  <Cat> (798)
S2679

>  <Name> (798)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (798)
N/A

>  <Target> (798)
CDK

>  <Form> (798)
Hydrochloride

>  <CAS> (798)
131740-09-5

>  <URL> (798)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/07292114242D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

>  <Target> (799)
p38 MAPK

>  <Form> (799)
Free Base

>  <CAS> (799)
586379-66-0

>  <URL> (799)
http://www.selleckchem.com/products/ph-797804.html

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EGFR

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1110813-31-4

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http://www.selleckchem.com/products/pf299804.html

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mTOR 

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Free Base

>  <CAS> (801)
1224844-38-5

>  <URL> (801)
http://www.selleckchem.com/products/ink128.html

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Free Base

>  <CAS> (803)
1010085-13-8

>  <URL> (803)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (804)
952

>  <Formula> (804)
C26H29N5O2

>  <MolWeight> (804)
443.54076

>  <Cat> (804)
S2730

>  <Name> (804)
Crenolanib (CP-868596)

>  <Synonyms> (804)
N/A 

>  <Target> (804)
PDGFR

>  <Form> (804)
Free Base

>  <CAS> (804)
670220-88-9

>  <URL> (804)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (805)
955

>  <Formula> (805)
C29H30N6O6

>  <MolWeight> (805)
558.5851

>  <Cat> (805)
S1604

>  <Name> (805)
Olmesartan medoxomil (Benicar)

>  <Synonyms> (805)
Olmetec 

>  <Target> (805)
RAAS

>  <Form> (805)
Free Base

>  <CAS> (805)
144689-63-4

>  <URL> (805)
http://www.selleckchem.com/products/olmesartan-medoxomil-Benicar.html

$$$$
PAC1.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (806)
956

>  <Formula> (806)
C23H28N4O2

>  <MolWeight> (806)
392.49402

>  <Cat> (806)
S2738

>  <Name> (806)
PAC-1

>  <Synonyms> (806)
Procaspase activating compound 1

>  <Target> (806)
Caspase

>  <Form> (806)
Free Base

>  <CAS> (806)
315183-21-2

>  <URL> (806)
http://www.selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (807)
958

>  <Formula> (807)
C20H22ClN3O2

>  <MolWeight> (807)
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>  <Cat> (807)
S2627

>  <Name> (807)
Tubastatin A hydrochloride

>  <Synonyms> (807)
N/A

>  <Target> (807)
HDAC

>  <Form> (807)
Hydrochloride

>  <CAS> (807)
1310693-92-5

>  <URL> (807)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (808)
959

>  <Formula> (808)
C16H14ClN3O2

>  <MolWeight> (808)
315.75426

>  <Cat> (808)
S2728

>  <Name> (808)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (808)
Tyrphostin AG-1478

>  <Target> (808)
EGFR

>  <Form> (808)
Free Base

>  <CAS> (808)
153436-53-4

>  <URL> (808)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (809)
960

>  <Formula> (809)
C22H27N5O4

>  <MolWeight> (809)
425.48088

>  <Cat> (809)
S2743

>  <Name> (809)
PF-04691502

>  <Synonyms> (809)
N/A

>  <Target> (809)
mTOR, PI3K, Akt

>  <Form> (809)
Free Base

>  <CAS> (809)
1013101-36-4 

>  <URL> (809)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (810)
962

>  <Formula> (810)
C28H32ClN3O6

>  <MolWeight> (810)
542.02318

>  <Cat> (810)
S2017

>  <Name> (810)
Benidipine hydrochloride

>  <Synonyms> (810)
N/A

>  <Target> (810)
calcium channel

>  <Form> (810)
Hydrochloride

>  <CAS> (810)
91599-74-5

>  <URL> (810)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

$$$$
Fluticasone propionate.cdx
csChFnd80/07292114242D

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 23 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (811)
965

>  <Formula> (811)
C25H31F3O5S

>  <MolWeight> (811)
500.5708496

>  <Cat> (811)
S1992

>  <Name> (811)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (811)
N/A 

>  <Target> (811)
Glucocorticoid Receptor

>  <Form> (811)
Free Base

>  <CAS> (811)
80474-14-2

>  <URL> (811)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/07292114242D

 58 59  0  0  0  0  0  0  0  0999 V2000
   23.4623    5.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8829    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5076    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5342    8.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417   10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0288    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1256    2.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8245    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353    1.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4374    1.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6417    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417    6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438    6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5342    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417    1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    3.9011    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
  5  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 18 31  1  6  0  0  0
 21 32  1  1  0  0  0
 29 33  2  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
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 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
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 51  1  0  0  0  0
 43 56  1  6  0  0  0
 46 57  1  1  0  0  0
 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (812)
966

>  <Formula> (812)
C42H52N4O12

>  <MolWeight> (812)
804.88188

>  <Cat> (812)
S2020

>  <Name> (812)
Formoterol hemifumarate

>  <Synonyms> (812)
N/A

>  <Target> (812)
Adrenergic Receptor

>  <Form> (812)
Hemifumarate

>  <CAS> (812)
43229-80-7

>  <URL> (812)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/07292114242D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    3.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    4.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435    5.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321    6.9593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    6.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    8.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   15.9331    2.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  2 11  2  0  0  0  0
  6 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  5  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (813)
967

>  <Formula> (813)
C23H23NO5S

>  <MolWeight> (813)
425.49742

>  <Cat> (813)
S2024

>  <Name> (813)
Ketotifen fumarate (Zaditor)

>  <Synonyms> (813)
N/A 

>  <Target> (813)
Histamine Receptor

>  <Form> (813)
Fumarate 

>  <CAS> (813)
34580-14-8

>  <URL> (813)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/07292114242D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (814)
974

>  <Formula> (814)
C20H30ClN5O3

>  <MolWeight> (814)
423.9369

>  <Cat> (814)
S2025

>  <Name> (814)
Urapidil hydrochloride

>  <Synonyms> (814)
N/A

>  <Target> (814)
5-HT Receptor

>  <Form> (814)
Hydrochloride

>  <CAS> (814)
64887-14-5

>  <URL> (814)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Bifonazole.cdx
csChFnd80/07292114242D

 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> (815)
978

>  <Formula> (815)
C22H18N2

>  <MolWeight> (815)
310.39172

>  <Cat> (815)
S1854

>  <Name> (815)
Bifonazole

>  <Synonyms> (815)
N/A

>  <Target> (815)
Antifection

>  <Form> (815)
Free Base

>  <CAS> (815)
60628-96-8

>  <URL> (815)
http://www.selleckchem.com/products/bifonazole.html

$$$$
Butoconazole nitrate.cdx
csChFnd80/07292114242D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    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
  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
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  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 11  1  0  0  0  0
 15 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 15  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (816)
979

>  <Formula> (816)
C19H18Cl3N3O3S

>  <MolWeight> (816)
474.78852

>  <Cat> (816)
S1833

>  <Name> (816)
Butoconazole nitrate

>  <Synonyms> (816)
N/A

>  <Target> (816)
Antifection

>  <Form> (816)
Nitrate

>  <CAS> (816)
64872-77-1

>  <URL> (816)
http://www.selleckchem.com/products/butoconazole-nitrate.html

$$$$
Ganciclovir.cdx
csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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> (817)
980

>  <Formula> (817)
C9H13N5O4

>  <MolWeight> (817)
255.23062

>  <Cat> (817)
S1878

>  <Name> (817)
Ganciclovir

>  <Synonyms> (817)
Cytovene

>  <Target> (817)
Antifection

>  <Form> (817)
Free Base

>  <CAS> (817)
82410-32-0

>  <URL> (817)
http://www.selleckchem.com/products/ganciclovir.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/07292114242D

 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> (818)
981

>  <Formula> (818)
C18H23N3O4S

>  <MolWeight> (818)
377.45792

>  <Cat> (818)
S2038

>  <Name> (818)
Phentolamine Mesylate 

>  <Synonyms> (818)
Regitine

>  <Target> (818)
adrenergic receptor

>  <Form> (818)
Mesylate 

>  <CAS> (818)
65-28-1

>  <URL> (818)
http://www.selleckchem.com/products/phentolamine-mesilate.html

$$$$
Uridine.cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (819)
983

>  <Formula> (819)
C9H12N2O6

>  <MolWeight> (819)
244.20138

>  <Cat> (819)
S2029

>  <Name> (819)
Uridine

>  <Synonyms> (819)
N/A

>  <Target> (819)
DNA/RNA Synthesis

>  <Form> (819)
Free Base

>  <CAS> (819)
58-96-8

>  <URL> (819)
http://www.selleckchem.com/products/uridine.html

$$$$
Acemetacin.cdx
csChFnd80/07292114242D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907    6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  2  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (820)
986

>  <Formula> (820)
C21H18ClNO6

>  <MolWeight> (820)
415.82372

>  <Cat> (820)
S2602

>  <Name> (820)
Acemetacin (Emflex)

>  <Synonyms> (820)
N/A 

>  <Target> (820)
COX

>  <Form> (820)
Free Base

>  <CAS> (820)
53164-05-9

>  <URL> (820)
http://www.selleckchem.com/products/acemetacin-emflex.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/07292114242D

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  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
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5619    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121    9.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.8195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0748   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    9.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121    8.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.8195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    8.4146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    7.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8624    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   11.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   11.2195    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  6  0  0  0
  2  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  1 11  1  6  0  0  0
  6 12  1  6  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  6  0  0  0
 33 37  1  6  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 35  1  0  0  0  0
 35 43  1  6  0  0  0
 39 44  1  1  0  0  0
 40 45  1  6  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 41 48  1  0  0  0  0
 48 13  1  0  0  0  0
 41 49  1  6  0  0  0
 30 50  1  6  0  0  0
 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (821)
987

>  <Formula> (821)
C33H47NO13

>  <MolWeight> (821)
665.72518

>  <Cat> (821)
S1517

>  <Name> (821)
Natamycin

>  <Synonyms> (821)
Pimaricin

>  <Target> (821)
Antifection

>  <Form> (821)
Free Base

>  <CAS> (821)
7681-93-8

>  <URL> (821)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/07292114242D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9658    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478    5.1698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (822)
989

>  <Formula> (822)
C17H26ClNO4

>  <MolWeight> (822)
343.84564

>  <Cat> (822)
S2607

>  <Name> (822)
Buflomedil HCl

>  <Synonyms> (822)
N/A

>  <Target> (822)
Adrenergic Receptor

>  <Form> (822)
Hydrochloride

>  <CAS> (822)
35543-24-9

>  <URL> (822)
http://www.selleckchem.com/products/auflomedil-hcl.html

$$$$
Clobetasol propionate.cdx
csChFnd80/07292114242D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  6  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
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (823)
990

>  <Formula> (823)
C25H32ClFO5

>  <MolWeight> (823)
466.9699832

>  <Cat> (823)
S2584

>  <Name> (823)
Clobetasol propionate

>  <Synonyms> (823)
N/A

>  <Target> (823)
Glucocorticoid Receptor

>  <Form> (823)
Free Base

>  <CAS> (823)
25122-46-7

>  <URL> (823)
http://www.selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/07292114242D

 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
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    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (824)
991

>  <Formula> (824)
C15H10Cl2N2O2

>  <MolWeight> (824)
321.1581

>  <Cat> (824)
S2610

>  <Name> (824)
Lonidamine

>  <Synonyms> (824)
N/A

>  <Target> (824)
Others

>  <Form> (824)
Free Base

>  <CAS> (824)
50264-69-2

>  <URL> (824)
http://www.selleckchem.com/products/lonidamine.html

$$$$
Phenacetin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (825)
994

>  <Formula> (825)
C10H13NO2

>  <MolWeight> (825)
179.21572

>  <Cat> (825)
S2577

>  <Name> (825)
Phenacetin

>  <Synonyms> (825)
N/A

>  <Target> (825)
COX

>  <Form> (825)
Free Base

>  <CAS> (825)
62-44-2

>  <URL> (825)
http://www.selleckchem.com/products/phenacetin.html

$$$$
Pioglitazone.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (826)
995

>  <Formula> (826)
C19H20N2O3S

>  <MolWeight> (826)
356.4387

>  <Cat> (826)
S2590

>  <Name> (826)
Pioglitazone (Actos)

>  <Synonyms> (826)
N/A 

>  <Target> (826)
PPAR

>  <Form> (826)
Free Base

>  <CAS> (826)
111025-46-8

>  <URL> (826)
http://www.selleckchem.com/products/pioglitazone-actos.html

$$$$
Tolfenamic acid.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (827)
998

>  <Formula> (827)
C14H12ClNO2

>  <MolWeight> (827)
261.70358

>  <Cat> (827)
S1959

>  <Name> (827)
Tolfenamic acid

>  <Synonyms> (827)
N/A

>  <Target> (827)
COX

>  <Form> (827)
Free Base

>  <CAS> (827)
13710-19-5

>  <URL> (827)
http://www.selleckchem.com/products/tolfenamic-acid.html

$$$$
Tolvaptan.cdx
csChFnd80/07292114242D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (828)
999

>  <Formula> (828)
C26H25ClN2O3

>  <MolWeight> (828)
448.9413

>  <Cat> (828)
S2593

>  <Name> (828)
Tolvaptan (OPC-41061)

>  <Synonyms> (828)
Samsca 

>  <Target> (828)
Estrogen/progestogen Receptor

>  <Form> (828)
Free Base

>  <CAS> (828)
150683-30-0

>  <URL> (828)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Zidovudine.cdx
csChFnd80/07292114242D

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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
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 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> (829)
1000

>  <Formula> (829)
C10H13N5O4

>  <MolWeight> (829)
267.24132

>  <Cat> (829)
S2579

>  <Name> (829)
Zidovudine (Retrovir)

>  <Synonyms> (829)
azidothymidine

>  <Target> (829)
Reverse Transcriptase

>  <Form> (829)
Free Base

>  <CAS> (829)
30516-87-1

>  <URL> (829)
http://www.selleckchem.com/products/zidovudine-retrovir.html

$$$$
10-DAB.cdx
csChFnd80/07292114242D

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    5.2514   10.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    4.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9787    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580    5.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  4  1  0  0  0  0
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  1 10  1  1  0  0  0
  4 11  1  6  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 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
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 17 13  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  1  1  0  0  0
 15 26  1  1  0  0  0
  2 27  1  6  0  0  0
 19 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
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 14 30  1  6  0  0  0
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 38 41  2  0  0  0  0
  3 40  1  6  0  0  0
M  END
>  <Mol_ID> (830)
1001

>  <Formula> (830)
C29H36O10

>  <MolWeight> (830)
544.59014

>  <Cat> (830)
S2409

>  <Name> (830)
10-DAB (10-Deacetylbaccatin)

>  <Synonyms> (830)
N/A 

>  <Target> (830)
Others

>  <Form> (830)
Free Base

>  <CAS> (830)
32981-86-5

>  <URL> (830)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

$$$$
Cephalomannine.cdx
csChFnd80/07292114242D

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 14 10  1  6  0  0  0
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M  END
>  <Mol_ID> (831)
1002

>  <Formula> (831)
C45H53NO14

>  <MolWeight> (831)
831.90062

>  <Cat> (831)
S2408

>  <Name> (831)
Cephalomannine

>  <Synonyms> (831)
N/A

>  <Target> (831)
Others

>  <Form> (831)
Free Base

>  <CAS> (831)
71610-00-9

>  <URL> (831)
http://www.selleckchem.com/products/cephalomannine.html

$$$$
Genipin.cdx
csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (832)
1003

>  <Formula> (832)
C11H14O5

>  <MolWeight> (832)
226.22586

>  <Cat> (832)
S2412

>  <Name> (832)
Genipin

>  <Synonyms> (832)
N/A

>  <Target> (832)
Others

>  <Form> (832)
Free Base

>  <CAS> (832)
6902-77-8

>  <URL> (832)
http://www.selleckchem.com/products/genipin.html

$$$$
Geniposidic acid.cdx
csChFnd80/07292114242D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    4.8371    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  1  1  0  0  0
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M  END
>  <Mol_ID> (833)
1005

>  <Formula> (833)
C16H22O10

>  <MolWeight> (833)
374.33988

>  <Cat> (833)
S2413

>  <Name> (833)
Geniposidic acid

>  <Synonyms> (833)
N/A

>  <Target> (833)
Immunology & Inflammation related

>  <Form> (833)
Free Base

>  <CAS> (833)
27741-01-1

>  <URL> (833)
http://www.selleckchem.com/products/geniposidic-acid.html

$$$$
Gliclazide.cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (834)
1006

>  <Formula> (834)
C15H21N3O3S

>  <MolWeight> (834)
323.41054

>  <Cat> (834)
S2601

>  <Name> (834)
Gliclazide (Diamicron)

>  <Synonyms> (834)
N/A 

>  <Target> (834)
Potassium Channel

>  <Form> (834)
Free Base

>  <CAS> (834)
21187-98-4

>  <URL> (834)
http://www.selleckchem.com/products/gliclazide-diamicron.html

$$$$
Quinapril hydrochloride.cdx
csChFnd80/07292114242D

 33 34  0  0  0  0  0  0  0  0999 V2000
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   13.3073    6.9976    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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M  END
>  <Mol_ID> (835)
1009

>  <Formula> (835)
C25H31ClN2O5

>  <MolWeight> (835)
474.97704

>  <Cat> (835)
S2581

>  <Name> (835)
Quinapril hydrochloride (Accupril)

>  <Synonyms> (835)
N/A 

>  <Target> (835)
RAAS

>  <Form> (835)
Hydrochloride

>  <CAS> (835)
82586-55-8

>  <URL> (835)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Scopine.cdx
csChFnd80/07292114242D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9689    3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (836)
1010

>  <Formula> (836)
C8H13NO2

>  <MolWeight> (836)
155.19432

>  <Cat> (836)
S2545

>  <Name> (836)
Scopine

>  <Synonyms> (836)
N/A

>  <Target> (836)
Adrenergic Receptor

>  <Form> (836)
Free Base

>  <CAS> (836)
498-45-3

>  <URL> (836)
http://www.selleckchem.com/products/scopine.html

$$$$
Captopril.cdx
csChFnd80/07292114242D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (837)
1012

>  <Formula> (837)
C9H15NO3S

>  <MolWeight> (837)
217.2853

>  <Cat> (837)
S2051

>  <Name> (837)
Captopril (Capoten)

>  <Synonyms> (837)
N/A 

>  <Target> (837)
RAAS

>  <Form> (837)
Free Base

>  <CAS> (837)
62571-86-2

>  <URL> (837)
http://www.selleckchem.com/products/captopril-capoten.html

$$$$
Cyproterone acetate.cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (838)
1014

>  <Formula> (838)
C24H29ClO4

>  <MolWeight> (838)
416.93766

>  <Cat> (838)
S2042

>  <Name> (838)
Cyproterone acetate

>  <Synonyms> (838)
N/A

>  <Target> (838)
Androgen Receptor/P450

>  <Form> (838)
Free Base

>  <CAS> (838)
427-51-0

>  <URL> (838)
http://www.selleckchem.com/products/cyproterone-acetate.html

$$$$
Cytidine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (839)
1015

>  <Formula> (839)
C9H13N3O5

>  <MolWeight> (839)
243.21662

>  <Cat> (839)
S2053

>  <Name> (839)
Cytidine

>  <Synonyms> (839)
N/A

>  <Target> (839)
Others

>  <Form> (839)
Free Base

>  <CAS> (839)
65-46-3

>  <URL> (839)
http://www.selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (840)
1016

>  <Formula> (840)
C9H11FN2O5

>  <MolWeight> (840)
246.1924432

>  <Cat> (840)
S2045

>  <Name> (840)
Doxifluridine

>  <Synonyms> (840)
N/A

>  <Target> (840)
Phosphorylase

>  <Form> (840)
Free Base

>  <CAS> (840)
436349

>  <URL> (840)
http://www.selleckchem.com/products/doxifluridine.html

$$$$
Gimeracil.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (841)
1017

>  <Formula> (841)
C5H4ClNO2

>  <MolWeight> (841)
145.54376

>  <Cat> (841)
S2055

>  <Name> (841)
Gimeracil

>  <Synonyms> (841)
N/A

>  <Target> (841)
Dehydrogenase

>  <Form> (841)
Free Base

>  <CAS> (841)
103766-25-2

>  <URL> (841)
http://www.selleckchem.com/products/gimeracil.html

$$$$
ML133 HCL.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (842)
1020

>  <Formula> (842)
C19H20ClNO

>  <MolWeight> (842)
313.8212

>  <Cat> (842)
S2825

>  <Name> (842)
ML133 HCL

>  <Synonyms> (842)
N/A 

>  <Target> (842)
Potassium Channel

>  <Form> (842)
Hydrochloride

>  <CAS> (842)
1222781-70-5

>  <URL> (842)
http://www.selleckchem.com/products/Ml-133-hcl.html

$$$$
CP 673451.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (843)
1021

>  <Formula> (843)
C24H27N5O2

>  <MolWeight> (843)
417.50348

>  <Cat> (843)
S1536

>  <Name> (843)
CP 673451

>  <Synonyms> (843)
CP673451 

>  <Target> (843)
Others

>  <Form> (843)
Free Base

>  <CAS> (843)
343787-29-1

>  <URL> (843)
http://www.selleckchem.com/products/CP-673451.html

$$$$
LY2811376.cdx
csChFnd80/07292114242D

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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
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    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
    2.4249    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 N   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 S   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
    6.9038    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
  8 13  1  0  0  0  0
 10 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 11  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (844)
1022

>  <Formula> (844)
C15H14F2N4S

>  <MolWeight> (844)
320.3602664

>  <Cat> (844)
S1528

>  <Name> (844)
LY2811376

>  <Synonyms> (844)
LY 2811376 

>  <Target> (844)
5-alpha Reductase

>  <Form> (844)
Free Base

>  <CAS> (844)
1194044-20-6

>  <URL> (844)
http://www.selleckchem.com/products/LY2811376.html

$$$$
Thalidomide.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  1 10  2  0  0  0  0
  3 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
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (845)
1023

>  <Formula> (845)
C13H10N2O4

>  <MolWeight> (845)
258.2295

>  <Cat> (845)
S1193

>  <Name> (845)
Thalidomide

>  <Synonyms> (845)
Thalomid 

>  <Target> (845)
E3 Ligase ,TNF-alpha

>  <Form> (845)
Free Base

>  <CAS> (845)
50-35-1

>  <URL> (845)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/07292114242D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  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  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (846)
1024

>  <Formula> (846)
C23H36N2O2

>  <MolWeight> (846)
372.54414

>  <Cat> (846)
S1197

>  <Name> (846)
Finasteride

>  <Synonyms> (846)
N/A 

>  <Target> (846)
5-alpha Reductase

>  <Form> (846)
Free Base

>  <CAS> (846)
98319-26-7

>  <URL> (846)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/07292114242D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7701    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0024    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
    2.4249    0.0024    0.0000 O   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
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 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
 24 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  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (847)
1025

>  <Formula> (847)
C22H35NO8

>  <MolWeight> (847)
441.5152

>  <Cat> (847)
S1206

>  <Name> (847)
Bisoprolol fumarate

>  <Synonyms> (847)
EMD33512

>  <Target> (847)
Adrenergic Receptor

>  <Form> (847)
fumarate

>  <CAS> (847)
104344-23-2

>  <URL> (847)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Dacarbazine.cdx
csChFnd80/07292114242D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (848)
1026

>  <Formula> (848)
C6H10N6O

>  <MolWeight> (848)
182.1832

>  <Cat> (848)
S1221

>  <Name> (848)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (848)
DTIC 

>  <Target> (848)
DNA/RNA Synthesis

>  <Form> (848)
Free Base

>  <CAS> (848)
891986

>  <URL> (848)
http://www.selleckchem.com/products/Dacarbazine.html

$$$$
Acarbose.cdx
csChFnd80/07292114242D

 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> (849)
1029

>  <Formula> (849)
C25H43NO18

>  <MolWeight> (849)
645.60482

>  <Cat> (849)
S1271

>  <Name> (849)
Acarbose

>  <Synonyms> (849)
Prandase, Precose, Glucobay, Bay-g 5421 

>  <Target> (849)
Others

>  <Form> (849)
Free Base

>  <CAS> (849)
56180-94-0

>  <URL> (849)
http://www.selleckchem.com/products/Acarbose.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/07292114242D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    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
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6784    2.0976    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 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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (850)
1030

>  <Formula> (850)
C14H22N2O

>  <MolWeight> (850)
234.33728

>  <Cat> (850)
S1357

>  <Name> (850)
Lidocaine (Alphacaine)

>  <Synonyms> (850)
Alphacaine, Xylocaine, lignocaine

>  <Target> (850)
Histamine Receptor

>  <Form> (850)
Free Base

>  <CAS> (850)
137-58-6

>  <URL> (850)
http://www.selleckchem.com/products/Lidocaine.html

$$$$
Tioxolone.cdx
csChFnd80/07292114242D

 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> (851)
1032

>  <Formula> (851)
C7H4O3S

>  <MolWeight> (851)
168.16986

>  <Cat> (851)
S2603

>  <Name> (851)
Tioxolone

>  <Synonyms> (851)
N/A 

>  <Target> (851)
Carbonic Anhydrase

>  <Form> (851)
Free Base

>  <CAS> (851)
4991-65-5

>  <URL> (851)
http://www.selleckchem.com/products/tioxolone.html

$$$$
PHA.cdx
csChFnd80/07292114242D

 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> (852)
1034

>  <Formula> (852)
C12H11N3O

>  <MolWeight> (852)
213.23524

>  <Cat> (852)
S2742

>  <Name> (852)
PHA-767491

>  <Synonyms> (852)
N/A 

>  <Target> (852)
CDK

>  <Form> (852)
Free Base

>  <CAS> (852)
845714-00-3

>  <URL> (852)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/07292114242D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (853)
1035

>  <Formula> (853)
C18H30ClNO3

>  <MolWeight> (853)
343.8887

>  <Cat> (853)
S1827

>  <Name> (853)
Betaxolol hydrochloride (Betoptic)

>  <Synonyms> (853)
Lokren ,Kerlone 

>  <Target> (853)
Adrenergic Receptor

>  <Form> (853)
Hydrochloride

>  <CAS> (853)
63659-19-8

>  <URL> (853)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/07292114242D

 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> (854)
1036

>  <Formula> (854)
C7H6NaO3

>  <MolWeight> (854)
161.11051

>  <Cat> (854)
S3137

>  <Name> (854)
Sodium salicylate

>  <Synonyms> (854)
N/A 

>  <Target> (854)
NF-¦ÊB

>  <Form> (854)
sodium salt

>  <CAS> (854)
54-21-7

>  <URL> (854)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
Sulfamerazine.cdx
csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    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    1.9124    0.0000 C   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
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    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
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   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
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    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
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  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
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  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (855)
1037

>  <Formula> (855)
C11H12N4O2S

>  <MolWeight> (855)
264.30358

>  <Cat> (855)
S3132

>  <Name> (855)
Sulfamerazine

>  <Synonyms> (855)
N/A 

>  <Target> (855)
Antifection

>  <Form> (855)
Free Base

>  <CAS> (855)
127-79-7

>  <URL> (855)
http://www.selleckchem.com/products/sulfamerazine.html

$$$$
TPCA-1.cdx
csChFnd80/07292114242D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  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
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 12 13  2  0  0  0  0
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  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (856)
1039

>  <Formula> (856)
C12H10FN3O2S

>  <MolWeight> (856)
279.2901032

>  <Cat> (856)
S2824

>  <Name> (856)
TPCA-1

>  <Synonyms> (856)
N/A 

>  <Target> (856)
IKK

>  <Form> (856)
Free Base

>  <CAS> (856)
507475-17-4

>  <URL> (856)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Trimethoprim.cdx
csChFnd80/07292114242D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    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
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (857)
1040

>  <Formula> (857)
C14H18N4O3

>  <MolWeight> (857)
290.31772

>  <Cat> (857)
S3129

>  <Name> (857)
Trimethoprim

>  <Synonyms> (857)
N/A 

>  <Target> (857)
Antifection

>  <Form> (857)
Free Base

>  <CAS> (857)
738-70-5

>  <URL> (857)
http://www.selleckchem.com/products/trimethoprim.html

$$$$
Estradiol Valerate.cdx
csChFnd80/07292114242D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
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   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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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  9 10  1  0  0  0  0
 10  5  1  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
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 17 12  1  0  0  0  0
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  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
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 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (858)
1042

>  <Formula> (858)
C23H32O3

>  <MolWeight> (858)
356.49838

>  <Cat> (858)
S3149

>  <Name> (858)
Estradiol valerate

>  <Synonyms> (858)
N/A 

>  <Target> (858)
Estrogen/progestogen Receptor

>  <Form> (858)
Free Base

>  <CAS> (858)
979-32-8

>  <URL> (858)
http://www.selleckchem.com/products/estradiol-valerate.html

$$$$
Gliquidone.cdx
csChFnd80/07292114242D

 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
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    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 22  2  0  0  0  0
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 27 28  1  0  0  0  0
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 12 14  1  0  0  0  0
  4 11  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
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 36 37  1  0  0  0  0
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 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <Mol_ID> (859)
1044

>  <Formula> (859)
C27H33N3O6S

>  <MolWeight> (859)
527.63242

>  <Cat> (859)
S3151

>  <Name> (859)
Gliquidone

>  <Synonyms> (859)
Glurenorm 

>  <Target> (859)
Potassium Channel

>  <Form> (859)
Free Base

>  <CAS> (859)
33342-05-1

>  <URL> (859)
http://www.selleckchem.com/products/gliquidone.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/07292114242D

 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> (860)
1049

>  <Formula> (860)
C8H14Cl2N2

>  <MolWeight> (860)
209.11616

>  <Cat> (860)
S3176

>  <Name> (860)
Betahistine 2HCl

>  <Synonyms> (860)
N/A 

>  <Target> (860)
Histamine Receptor

>  <Form> (860)
2HCl

>  <CAS> (860)
5579-84-0

>  <URL> (860)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Brinzolamide.cdx
csChFnd80/07292114242D

 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> (861)
1050

>  <Formula> (861)
C12H21N3O5S3

>  <MolWeight> (861)
383.50724

>  <Cat> (861)
S3178

>  <Name> (861)
Brinzolamide

>  <Synonyms> (861)
Azopt 

>  <Target> (861)
Carbonic Anhydrase

>  <Form> (861)
Free Base

>  <CAS> (861)
138890-62-7

>  <URL> (861)
http://www.selleckchem.com/products/brinzolamide.html

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/07292114242D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    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  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
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  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
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  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 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (862)
1052

>  <Formula> (862)
C22H27BrN2O2S

>  <MolWeight> (862)
463.43098

>  <Cat> (862)
S3180

>  <Name> (862)
Eletriptan HBr

>  <Synonyms> (862)
N/A 

>  <Target> (862)
5-HT Receptor

>  <Form> (862)
HBr

>  <CAS> (862)
177834-92-3

>  <URL> (862)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

$$$$
Flumequine.cdx
csChFnd80/07292114242D

 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> (863)
1053

>  <Formula> (863)
C14H12FNO3

>  <MolWeight> (863)
261.2483832

>  <Cat> (863)
S3181

>  <Name> (863)
Flumequine

>  <Synonyms> (863)
N/A 

>  <Target> (863)
Topoisomerase

>  <Form> (863)
Free Base

>  <CAS> (863)
42835-25-6

>  <URL> (863)
http://www.selleckchem.com/products/flumequine.html

$$$$
Azlocillin sodium salt.cdx
csChFnd80/07292114242D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.8899    6.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    4.8789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6562    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    5.4651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    6.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9000    7.9916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2523    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3498    4.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   11.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   11.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   15.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710   16.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   15.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923   14.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   14.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   15.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    8.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 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  2  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
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 22 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  1  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7 30  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
>  <Mol_ID> (864)
1055

>  <Formula> (864)
C20H23N5NaO6S

>  <MolWeight> (864)
484.48129

>  <Cat> (864)
S3195

>  <Name> (864)
Azlocillin sodium salt

>  <Synonyms> (864)
N/A 

>  <Target> (864)
Antifection

>  <Form> (864)
Sodium Salt

>  <CAS> (864)
37091-65-9

>  <URL> (864)
http://www.selleckchem.com/products/azlocillin-sodium-salt.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (865)
1056

>  <Formula> (865)
C21H26Cl2F3N3S

>  <MolWeight> (865)
480.4174496

>  <Cat> (865)
S3201

>  <Name> (865)
Trifluoperazine 2HCl

>  <Synonyms> (865)
 N/A 

>  <Target> (865)
Dopamine Receptor

>  <Form> (865)
Dihydrochlorid

>  <CAS> (865)
440-17-5

>  <URL> (865)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (866)
1058

>  <Formula> (866)
C9H12ClNO3

>  <MolWeight> (866)
217.64948

>  <Cat> (866)
S3185

>  <Name> (866)
Adrenalone HCl

>  <Synonyms> (866)
N/A 

>  <Target> (866)
Adrenergic Receptor

>  <Form> (866)
hydrochloride

>  <CAS> (866)
62-13-5

>  <URL> (866)
http://www.selleckchem.com/products/adrenalone-hcl.html

$$$$
Azacyclonol.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (867)
1059

>  <Formula> (867)
C18H21NO

>  <MolWeight> (867)
267.36544

>  <Cat> (867)
S3196

>  <Name> (867)
Azacyclonol

>  <Synonyms> (867)
N/A 

>  <Target> (867)
5-HT Receptor

>  <Form> (867)
Free Base

>  <CAS> (867)
115-46-8

>  <URL> (867)
http://www.selleckchem.com/products/azacyclonol.html

$$$$
Triflusal.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (868)
1061

>  <Formula> (868)
C10H7F3O4

>  <MolWeight> (868)
248.1553896

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S3200

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Triflusal

>  <Synonyms> (868)
N/A 

>  <Target> (868)
COX

>  <Form> (868)
Free Base

>  <CAS> (868)
322-79-2

>  <URL> (868)
http://www.selleckchem.com/products/triflusal.html

$$$$
AZD 6482.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (869)
1062

>  <Formula> (869)
C22H24N4O4

>  <MolWeight> (869)
408.45036

>  <Cat> (869)
S1462

>  <Name> (869)
AZD6482

>  <Synonyms> (869)
N/A 

>  <Target> (869)
PI3K

>  <Form> (869)
Free Base

>  <CAS> (869)
1173900-33-8

>  <URL> (869)
http://www.selleckchem.com/products/azd6482.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/07292114242D

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 31 12  2  0  0  0  0
 30 32  1  6  0  0  0
M  END
>  <Mol_ID> (870)
1063

>  <Formula> (870)
C22H19ClN6O2S

>  <MolWeight> (870)
466.94326

>  <Cat> (870)
S2755

>  <Name> (870)
Varlitinib

>  <Synonyms> (870)
ARRY334543

>  <Target> (870)
EGFR

>  <Form> (870)
Free Base

>  <CAS> (870)
845272-21-1

>  <URL> (870)
http://www.selleckchem.com/products/arry334543.html

$$$$
Xylazine HCl.cdx
csChFnd80/07292114242D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
>  <Mol_ID> (871)
1064

>  <Formula> (871)
C12H17ClN2S

>  <MolWeight> (871)
256.79478

>  <Cat> (871)
S2516

>  <Name> (871)
Xylazine HCl

>  <Synonyms> (871)
N/A 

>  <Target> (871)
Adrenergic Receptor

>  <Form> (871)
Hydrochloride

>  <CAS> (871)
23076-35-9

>  <URL> (871)
http://www.selleckchem.com/products/Xylazine(Rompun).html

$$$$
Catharanthine.cdx
csChFnd80/07292114242D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (872)
1065

>  <Formula> (872)
C21H24N2O2

>  <MolWeight> (872)
336.42746

>  <Cat> (872)
S3202

>  <Name> (872)
Catharanthine

>  <Synonyms> (872)
N/A 

>  <Target> (872)
AChR

>  <Form> (872)
Free Base

>  <CAS> (872)
2468-21-5

>  <URL> (872)
http://www.selleckchem.com/products/catharanthine.html

$$$$
Moclobemide.cdx
csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (873)
1067

>  <Formula> (873)
C13H17ClN2O2

>  <MolWeight> (873)
268.73928

>  <Cat> (873)
S3212

>  <Name> (873)
Moclobemide (Ro 111163)

>  <Synonyms> (873)
N/A 

>  <Target> (873)
MAO

>  <Form> (873)
Free Base

>  <CAS> (873)
71320-77-9

>  <URL> (873)
http://www.selleckchem.com/products/moclobemide.html

$$$$
Tideglusib.cdx
csChFnd80/07292114242D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (874)
1068

>  <Formula> (874)
C19H14N2O2S

>  <MolWeight> (874)
334.39166

>  <Cat> (874)
S2823

>  <Name> (874)
Tideglusib

>  <Synonyms> (874)
N/A 

>  <Target> (874)
GSK-3

>  <Form> (874)
Free Base

>  <CAS> (874)
865854-05-3 

>  <URL> (874)
http://www.selleckchem.com/products/tideglusib.html

$$$$
ARN-509.cdx
csChFnd80/07292114242D

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1069

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>  <MolWeight> (875)
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>  <Name> (875)
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>  <Synonyms> (875)
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>  <Target> (875)
Adrenergic Receptor

>  <Form> (875)
Free Base

>  <CAS> (875)
956104-40-8

>  <URL> (875)
http://www.selleckchem.com/products/arn-509.html

$$$$
Sulfathiazole.cdx
csChFnd80/07292114242D

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1071

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C9H9N3O2S2

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255.31666

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S3116

>  <Name> (876)
Sulfathiazole

>  <Synonyms> (876)
N/A 

>  <Target> (876)
Antifection

>  <Form> (876)
Free Base

>  <CAS> (876)
72-14-0

>  <URL> (876)
http://www.selleckchem.com/products/sulfathiazole.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (877)
1072

>  <Formula> (877)
C40H57N5O7

>  <MolWeight> (877)
719.90988

>  <Cat> (877)
S2853

>  <Name> (877)
Carfilzomib (PR-171)

>  <Synonyms> (877)
N/A 

>  <Target> (877)
Proteasome

>  <Form> (877)
Free Base

>  <CAS> (877)
868540-17-4

>  <URL> (877)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (878)
1073

>  <Formula> (878)
C17H14O4S

>  <MolWeight> (878)
314.35566

>  <Cat> (878)
S3043

>  <Name> (878)
Rofecoxib (Vioxx)

>  <Synonyms> (878)
N/A 

>  <Target> (878)
COX

>  <Form> (878)
Free Base

>  <CAS> (878)
N/A 

>  <URL> (878)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Azilsartan.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (879)
1074

>  <Formula> (879)
C25H20N4O5

>  <MolWeight> (879)
456.4501

>  <Cat> (879)
S3046

>  <Name> (879)
Azilsartan (TAK-536)

>  <Synonyms> (879)
N/A 

>  <Target> (879)
RAAS

>  <Form> (879)
Free Base

>  <CAS> (879)
147403-03-0

>  <URL> (879)
http://www.selleckchem.com/products/azilsartan-tak-536.html

$$$$
BML-190.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (880)
1076

>  <Formula> (880)
C23H23ClN2O4

>  <MolWeight> (880)
426.89272

>  <Cat> (880)
S2854

>  <Name> (880)
BML-190

>  <Synonyms> (880)
Indomethacin Morpholinylamide 

>  <Target> (880)
Cannabinoid Receptor

>  <Form> (880)
Free Base

>  <CAS> (880)
2854-32-2

>  <URL> (880)
http://www.selleckchem.com/products/bml-190.html

$$$$
Semaxanib.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (881)
1077

>  <Formula> (881)
C15H14N2O

>  <MolWeight> (881)
238.28446

>  <Cat> (881)
S2845

>  <Name> (881)
Semaxanib (SU5416)

>  <Synonyms> (881)
N/A 

>  <Target> (881)
VEGFR

>  <Form> (881)
Free Base

>  <CAS> (881)
194413-58-6

>  <URL> (881)
http://www.selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (882)
1078

>  <Formula> (882)
C18H22N4O4

>  <MolWeight> (882)
358.39168

>  <Cat> (882)
S2842

>  <Name> (882)
SAR131675

>  <Synonyms> (882)
N/A 

>  <Target> (882)
VEGFR

>  <Form> (882)
Free Base

>  <CAS> (882)
N/A

>  <URL> (882)
http://www.selleckchem.com/products/sar131675.html

$$$$
Equol.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (883)
1079

>  <Formula> (883)
C15H14O3

>  <MolWeight> (883)
242.26986

>  <Cat> (883)
S2450

>  <Name> (883)
Equol

>  <Synonyms> (883)
N/A 

>  <Target> (883)
Estrogen/progestogen Receptor

>  <Form> (883)
Free Base

>  <CAS> (883)
531-95-3

>  <URL> (883)
http://www.selleckchem.com/products/equol.html

$$$$
AM251.cdx
csChFnd80/07292114242D

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 16 17  1  0  0  0  0
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 26 29  1  0  0  0  0
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  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (884)
1081

>  <Formula> (884)
C22H21Cl2IN4O

>  <MolWeight> (884)
555.23881

>  <Cat> (884)
S2819

>  <Name> (884)
AM251

>  <Synonyms> (884)
N/A 

>  <Target> (884)
Cannabinoid Receptor

>  <Form> (884)
Free Base

>  <CAS> (884)
183232-66-8

>  <URL> (884)
http://www.selleckchem.com/products/am251.html

$$$$
StemRegenin 1.cdx
csChFnd80/07292114242D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.3523    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5789    4.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3427    1.6925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4213    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6338    5.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8462    3.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 11  2  0  0  0  0
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 12 19  1  0  0  0  0
 22 23  1  0  0  0  0
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  4  7  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
>  <Mol_ID> (885)
1082

>  <Formula> (885)
C24H23N5OS

>  <MolWeight> (885)
429.53732

>  <Cat> (885)
S2858

>  <Name> (885)
StemRegenin 1

>  <Synonyms> (885)
N/A 

>  <Target> (885)
AhR

>  <Form> (885)
Free Base

>  <CAS> (885)
1227633-49-9

>  <URL> (885)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
Otilonium Bromide.cdx
csChFnd80/07292114242D

 36 36  0  0  0  0  0  0  0  0999 V2000
   20.6114    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3990    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4715    0.8501    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (886)
1083

>  <Formula> (886)
C29H43BrN2O4

>  <MolWeight> (886)
563.56672

>  <Cat> (886)
S3047

>  <Name> (886)
Otilonium Bromide

>  <Synonyms> (886)
N/A

>  <Target> (886)
AChR

>  <Form> (886)
quaternary-N bromide salt

>  <CAS> (886)
26095-59-0

>  <URL> (886)
http://www.selleckchem.com/products/otilonium-bromide.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
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 12  8  1  0  0  0  0
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 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
>  <Mol_ID> (887)
1084

>  <Formula> (887)
C9H12ClN3O4

>  <MolWeight> (887)
261.66228

>  <Cat> (887)
S1973

>  <Name> (887)
Cyclocytidine HCl

>  <Synonyms> (887)
N/A 

>  <Target> (887)
DNA/RNA Synthesis

>  <Form> (887)
Hydrochloride

>  <CAS> (887)
10212-25-6

>  <URL> (887)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/07292114242D

 25 26  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
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M  END
>  <Mol_ID> (888)
1085

>  <Formula> (888)
C15H8ClF6NO2

>  <MolWeight> (888)
383.6729392

>  <Cat> (888)
S2864

>  <Name> (888)
IMD0354

>  <Synonyms> (888)
N/A

>  <Target> (888)
IKK

>  <Form> (888)
Free Base

>  <CAS> (888)
978-62-1

>  <URL> (888)
http://www.selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/07292114242D

 20 22  0  0  0  0  0  0  0  0999 V2000
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NOD1

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Free Base

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799264-47-4

>  <URL> (889)
http://www.selleckchem.com/products/ml130.html

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T0070907.cdx
csChFnd80/07292114242D

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PPAR

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Free Base

>  <CAS> (890)
313516-66-4

>  <URL> (890)
http://www.selleckchem.com/products/t0070907.html

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E7050.cdx
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E7050

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c-Met, VEGFR

>  <Form> (891)
Free Base

>  <CAS> (891)
928037-13-2

>  <URL> (891)
http://www.selleckchem.com/products/golvatinib-e7050.html

$$$$
WHI-P154.cdx
csChFnd80/07292114242D

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JAK, EGFR

>  <Form> (892)
Free Base

>  <CAS> (892)
211555-04-3

>  <URL> (892)
http://www.selleckchem.com/products/whi-p154.html

$$$$
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 25 26  2  0  0  0  0
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 22 25  1  0  0  0  0
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 28 30  1  0  0  0  0
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 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> (893)
1092

>  <Formula> (893)
C26H35NO7

>  <MolWeight> (893)
473.5586

>  <Cat> (893)
S3054

>  <Name> (893)
Alverine Citrate

>  <Synonyms> (893)
N/A

>  <Target> (893)
OX Receptor

>  <Form> (893)
Citrate

>  <CAS> (893)
5560-59-8

>  <URL> (893)
http://www.selleckchem.com/products/alverine-citrate.html

$$$$
Forskolin.cdx
csChFnd80/07292114242D

 30 32  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  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  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
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    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    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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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
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (894)
1094

>  <Formula> (894)
C22H34O7

>  <MolWeight> (894)
410.50116

>  <Cat> (894)
S2449

>  <Name> (894)
Forskolin

>  <Synonyms> (894)
Coleonol

>  <Target> (894)
cAMP

>  <Form> (894)
Free Base

>  <CAS> (894)
66575-29-9

>  <URL> (894)
http://www.selleckchem.com/products/forskolin.html

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/07292114242D

 36 35  0  0  0  0  0  0  0  0999 V2000
   15.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5097    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9345    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1470    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5718    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9967    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4216    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8464   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.6599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2350    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <Mol_ID> (895)
1095

>  <Formula> (895)
C22H32Cl4N10

>  <MolWeight> (895)
578.36848

>  <Cat> (895)
S3067

>  <Name> (895)
Chlorhexidine HCl

>  <Synonyms> (895)
N/A

>  <Target> (895)
Antifection

>  <Form> (895)
Dihydrochlorid

>  <CAS> (895)
3697-42-5

>  <URL> (895)
http://www.selleckchem.com/products/chlorhexidine-hcl.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/07292114242D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  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
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 16 30  1  1  0  0  0
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 33 34  1  0  0  0  0
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 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (896)
1100

>  <Formula> (896)
C28H37ClO7

>  <MolWeight> (896)
521.04218

>  <Cat> (896)
S3078

>  <Name> (896)
Beclomethasone dipropionate 

>  <Synonyms> (896)
Beclometasone dipropionate

>  <Target> (896)
Glucocorticoid Receptor

>  <Form> (896)
Free Base

>  <CAS> (896)
1327543

>  <URL> (896)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Dexmedetomidine.cdx
csChFnd80/07292114242D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (897)
1104

>  <Formula> (897)
C13H16N2

>  <MolWeight> (897)
200.27954

>  <Cat> (897)
S3075

>  <Name> (897)
Dexmedetomidine

>  <Synonyms> (897)
N/A

>  <Target> (897)
Adrenergic Receptor

>  <Form> (897)
Free Base

>  <CAS> (897)
113775-47-6

>  <URL> (897)
http://www.selleckchem.com/products/dexmedetomidine.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/07292114242D

 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> (898)
1105

>  <Formula> (898)
CNa3O5P

>  <MolWeight> (898)
191.950771

>  <Cat> (898)
S3076

>  <Name> (898)
Foscarnet Sodium

>  <Synonyms> (898)
N/A

>  <Target> (898)
Reverse Transcriptase

>  <Form> (898)
Sodium

>  <CAS> (898)
63585-09-1
63585-09-1

>  <URL> (898)
http://www.selleckchem.com/products/foscarnet-sodium.html

$$$$
Acesulfame potassium.cdx
csChFnd80/07292114242D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   0  0  0  0  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
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (899)
1106

>  <Formula> (899)
C4H5KNO4S

>  <MolWeight> (899)
202.2501

>  <Cat> (899)
S2884

>  <Name> (899)
Acesulfame Potassium 

>  <Synonyms> (899)
N/A

>  <Target> (899)
Others

>  <Form> (899)
Potassium Salt

>  <CAS> (899)
55589-62-3

>  <URL> (899)
http://www.selleckchem.com/products/acesulfame-potassium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/07292114242D

 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> (900)
1107

>  <Formula> (900)
C9H10O3

>  <MolWeight> (900)
166.1739

>  <Cat> (900)
S2425

>  <Name> (900)
Apocynin (Acetovanillone)

>  <Synonyms> (900)
N/A

>  <Target> (900)
NADPH oxidase

>  <Form> (900)
Free Base

>  <CAS> (900)
498-02-2

>  <URL> (900)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/07292114242D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (901)
1108

>  <Formula> (901)
C23H28O6

>  <MolWeight> (901)
400.46482

>  <Cat> (901)
S3600

>  <Name> (901)
Schisandrin B

>  <Synonyms> (901)
N/A

>  <Target> (901)
Others

>  <Form> (901)
Free Base

>  <CAS> (901)
61281-37-6

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

$$$$
Gambogic acid.cdx
csChFnd80/07292114242D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (902)
1109

>  <Formula> (902)
C38H44O8

>  <MolWeight> (902)
628.75116

>  <Cat> (902)
S2448

>  <Name> (902)
Gambogic Acid

>  <Synonyms> (902)
N/A

>  <Target> (902)
Bcl-2,Caspase

>  <Form> (902)
Free Base

>  <CAS> (902)
2752-65-0

>  <URL> (902)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/07292114242D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    5.6165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2179    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (903)
1110

>  <Formula> (903)
C22H19ClO3

>  <MolWeight> (903)
366.83746

>  <Cat> (903)
S3079

>  <Name> (903)
Atovaquone (Atavaquone)

>  <Synonyms> (903)
N/A

>  <Target> (903)
Antifection

>  <Form> (903)
Free Base

>  <CAS> (903)
95233-18-4

>  <URL> (903)
http://www.selleckchem.com/products/atovaquone-atavaquone.html

$$$$
etravirine (TMC125).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (904)
1111

>  <Formula> (904)
C20H15BrN6O

>  <MolWeight> (904)
435.2767

>  <Cat> (904)
S3080

>  <Name> (904)
Etravirine (TMC125)

>  <Synonyms> (904)
N/A

>  <Target> (904)
Reverse Transcriptase

>  <Form> (904)
Free Base

>  <CAS> (904)
269055-15-4

>  <URL> (904)
http://www.selleckchem.com/products/etravirine-tmc125.html

$$$$
U-104.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (905)
1112

>  <Formula> (905)
C13H12FN3O3S

>  <MolWeight> (905)
309.3160832

>  <Cat> (905)
S2866

>  <Name> (905)
U-104

>  <Synonyms> (905)
N/A

>  <Target> (905)
Carbonic Anhydrase

>  <Form> (905)
Free Base

>  <CAS> (905)
178606-66-1

>  <URL> (905)
http://www.selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (906)
1114

>  <Formula> (906)
C21H26N4O8S

>  <MolWeight> (906)
494.51814

>  <Cat> (906)
S2874

>  <Name> (906)
Camostat Mesilate (FOY-305)

>  <Synonyms> (906)
N/A

>  <Target> (906)
HCV Protease

>  <Form> (906)
Mesilate

>  <CAS> (906)
59721-29-8

>  <URL> (906)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (907)
1115

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C30H30ClN3O4

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>  <Cat> (907)
S3052

>  <Name> (907)
Rupatadine Fumarate

>  <Synonyms> (907)
N/A

>  <Target> (907)
Histamine Receptor

>  <Form> (907)
Fumarate

>  <CAS> (907)
182349-12-8

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

$$$$
GW4064.cdx
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>  <Mol_ID> (908)
1116

>  <Formula> (908)
C28H22Cl3NO4

>  <MolWeight> (908)
542.83758

>  <Cat> (908)
S2782

>  <Name> (908)
GW 4064

>  <Synonyms> (908)
N/A

>  <Target> (908)
FXR

>  <Form> (908)
Free Base

>  <CAS> (908)
278779-30-9

>  <URL> (908)
http://www.selleckchem.com/products/gw-4064.html

$$$$
VU 0364770.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (909)
1117

>  <Formula> (909)
C12H9ClN2O

>  <MolWeight> (909)
232.66566

>  <Cat> (909)
S2862

>  <Name> (909)
VU 0364770

>  <Synonyms> (909)
N/A

>  <Target> (909)
GluR

>  <Form> (909)
Free Base

>  <CAS> (909)
61350-00-3

>  <URL> (909)
http://www.selleckchem.com/products/vu-0364770.html

$$$$
Guanosine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (910)
1118

>  <Formula> (910)
C10H13N5O5

>  <MolWeight> (910)
283.24072

>  <Cat> (910)
S2439

>  <Name> (910)
Guanosine

>  <Synonyms> (910)
N/A

>  <Target> (910)
Others

>  <Form> (910)
Free base

>  <CAS> (910)
118-00-3

>  <URL> (910)
http://www.selleckchem.com/products/guanosine.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (911)
1119

>  <Formula> (911)
C16H32Br2N2

>  <MolWeight> (911)
412.24668

>  <Cat> (911)
S2860

>  <Name> (911)
IEM 1754 dihydrobroMide

>  <Synonyms> (911)
N/A

>  <Target> (911)
5-HT Receptor

>  <Form> (911)
DihydrobroMide

>  <CAS> (911)
162831-31-4

>  <URL> (911)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
A 205804.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (912)
1120

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C15H12N2OS2

>  <MolWeight> (912)
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>  <Cat> (912)
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>  <Name> (912)
A 205804

>  <Synonyms> (912)
N/A

>  <Target> (912)
Integrin

>  <Form> (912)
Free Base

>  <CAS> (912)
251992-66-2

>  <URL> (912)
http://www.selleckchem.com/products/a-205804.html

$$$$
IKK-16.cdx
csChFnd80/07292114242D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (913)
1121

>  <Formula> (913)
C28H29N5OS

>  <MolWeight> (913)
483.62776

>  <Cat> (913)
S2882

>  <Name> (913)
IKK-16

>  <Synonyms> (913)
N/A

>  <Target> (913)
IKK

>  <Form> (913)
Free Base

>  <CAS> (913)
873225-46-8

>  <URL> (913)
http://www.selleckchem.com/products/ikk-16.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (914)
1122

>  <Formula> (914)
C28H32N2O7

>  <MolWeight> (914)
508.56288

>  <Cat> (914)
S3083

>  <Name> (914)
Indacaterol Maleate

>  <Synonyms> (914)
N/A

>  <Target> (914)
Adrenergic Receptor

>  <Form> (914)
Maleate

>  <CAS> (914)
753498-25-8

>  <URL> (914)
http://www.selleckchem.com/products/indacaterol-maleate.html

$$$$
Betulinic acid.cdx
csChFnd80/07292114242D

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    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (915)
1123

>  <Formula> (915)
C30H48O3

>  <MolWeight> (915)
456.70032

>  <Cat> (915)
S3603

>  <Name> (915)
Betulinic acid

>  <Target> (915)
N/A

>  <Form> (915)
Free Base

>  <CAS> (915)
472-15-1

>  <URL> (915)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/07292114242D

 27 33  0  0  0  0  0  0  0  0999 V2000
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38748-32-2

>  <URL> (916)
http://www.selleckchem.com/products/triptolide.html

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717907-75-0

>  <URL> (917)
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Pirfenidone

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N/A

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TGF-beta/Smad

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53179-13-8

>  <URL> (918)
http://www.selleckchem.com/products/pirfenidone.html

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2226-96-2

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1161205-04-4

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S6 Kinase

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501437-28-1

>  <URL> (922)
http://www.selleckchem.com/products/bi-d1870.html

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GSK-742457

>  <Target> (923)
5-HT Receptor

>  <Form> (923)
Free Base

>  <CAS> (923)
607742-69-8

>  <URL> (923)
http://www.selleckchem.com/products/sb-742457.html

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1133

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C18H22N2O

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EGFR

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Free Base

>  <CAS> (924)
10537-47-0

>  <URL> (924)
http://www.selleckchem.com/products/tyrphostin-9-sf-6847.html

$$$$
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>  <Mol_ID> (925)
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>  <Formula> (925)
C22H19ClFN3O2

>  <MolWeight> (925)
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>  <Cat> (925)
S2896

>  <Name> (925)
ZM 323881 HCl

>  <Synonyms> (925)
N/A

>  <Target> (925)
VEGFR

>  <Form> (925)
Hydrochloride

>  <CAS> (925)
193000-39-4

>  <URL> (925)
http://www.selleckchem.com/products/zm-323881-hcl.html

$$$$
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>  <Formula> (926)
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ZM 306416

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VEGFR

>  <Form> (926)
Free Base

>  <CAS> (926)
690206-97-4

>  <URL> (926)
http://www.selleckchem.com/products/zm-306416.html

$$$$
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M  END
>  <Mol_ID> (927)
1136

>  <Formula> (927)
C16H13FN2O2S

>  <MolWeight> (927)
316.3500232

>  <Cat> (927)
S2901

>  <Name> (927)
CCG 50014

>  <Synonyms> (927)
N/A

>  <Target> (927)
Others

>  <Form> (927)
Free Base

>  <CAS> (927)
883050-24-6

>  <URL> (927)
http://www.selleckchem.com/products/ccg-50014.html

$$$$
S-Ruxolitinib.cdx
csChFnd80/07292114242D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (928)
1137

>  <Formula> (928)
C17H18N6

>  <MolWeight> (928)
306.36502

>  <Cat> (928)
S2902

>  <Name> (928)
S-Ruxolitinib

>  <Synonyms> (928)
N/A

>  <Target> (928)
JAK

>  <Form> (928)
Free Base

>  <CAS> (928)
941685-37-6

>  <URL> (928)
http://www.selleckchem.com/products/s-ruxolitinib.html

$$$$
JNJ7777120.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (929)
1139

>  <Formula> (929)
C14H16ClN3O

>  <MolWeight> (929)
277.74934

>  <Cat> (929)
S2905

>  <Name> (929)
JNJ-7777120

>  <Synonyms> (929)
JNJ 7777120

>  <Target> (929)
Histamine Receptor

>  <Form> (929)
Free Base

>  <CAS> (929)
459168-41-3

>  <URL> (929)
http://www.selleckchem.com/products/jnj-7777120.html

$$$$
4-AMINOHIPPURIC ACID.cdx
csChFnd80/07292114242D

 14 14  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> (930)
1140

>  <Formula> (930)
C9H10N2O3

>  <MolWeight> (930)
194.1873

>  <Cat> (930)
S2883

>  <Name> (930)
4-Aminohippuric Acid

>  <Synonyms> (930)
N/A

>  <Target> (930)
Others

>  <Form> (930)
Free Base

>  <CAS> (930)
61-78-9

>  <URL> (930)
http://www.selleckchem.com/products/4-aminohippuric-acid.html

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/07292114242D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (931)
1141

>  <Formula> (931)
C23H27Cl2N3O2

>  <MolWeight> (931)
448.38538

>  <Cat> (931)
S1975

>  <Name> (931)
Aripiprazole (Abilify)

>  <Synonyms> (931)
N/A

>  <Target> (931)
5-HT Receptor

>  <Form> (931)
Free Base

>  <CAS> (931)
129722-12-9

>  <URL> (931)
http://www.selleckchem.com/products/aripiprazole-abilify.html

$$$$
Almotriptan malate.cdx
csChFnd80/07292114242D

 32 33  0  0  0  0  0  0  0  0999 V2000
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   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (932)
1143

>  <Formula> (932)
C21H31N3O7S

>  <MolWeight> (932)
469.55174

>  <Cat> (932)
S2096

>  <Name> (932)
Almotriptan malate (Axert)

>  <Synonyms> (932)
N/A

>  <Target> (932)
5-HT Receptor

>  <Form> (932)
Malate

>  <CAS> (932)
181183-52-8

>  <URL> (932)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/07292114242D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (933)
1144

>  <Formula> (933)
C19H21ClFNO3

>  <MolWeight> (933)
365.8263432

>  <Cat> (933)
S3005

>  <Name> (933)
Paroxetine HCl

>  <Synonyms> (933)
N/A

>  <Target> (933)
5-HT Receptor

>  <Form> (933)
Hydrochloride

>  <CAS> (933)
78246-49-8

>  <URL> (933)
http://www.selleckchem.com/products/paroxetine-hcl.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/07292114242D

 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
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    4.0488    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4299    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (934)
1146

>  <Formula> (934)
C27H37ClN2O5

>  <MolWeight> (934)
505.04608

>  <Cat> (934)
S2086

>  <Name> (934)
Ivabradine HCl (Procoralan)

>  <Synonyms> (934)
N/A

>  <Target> (934)
Adrenergic Receptor

>  <Form> (934)
HCl

>  <CAS> (934)
148849-67-6

>  <URL> (934)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/07292114242D

 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
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    2.4207    9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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   13.3073   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (935)
1149

>  <Formula> (935)
C65H82N2O18S2

>  <MolWeight> (935)
1243.47918

>  <Cat> (935)
S2113

>  <Name> (935)
Cisatracurium besylate (Nimbex)

>  <Synonyms> (935)
N/A

>  <Target> (935)
Adrenergic Receptor

>  <Form> (935)
Besylate

>  <CAS> (935)
96946-42-8

>  <URL> (935)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (936)
1152

>  <Formula> (936)
C20H24ClNO4

>  <MolWeight> (936)
377.86186

>  <Cat> (936)
S2103

>  <Name> (936)
Naltrexone HCl

>  <Synonyms> (936)
N/A

>  <Target> (936)
Opioid Receptor

>  <Form> (936)
HCl

>  <CAS> (936)
16676-29-2

>  <URL> (936)
http://www.selleckchem.com/products/naltrexone-hcl.html

$$$$
PF477736.cdx
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>  <Mol_ID> (937)
1153

>  <Formula> (937)
C22H25N7O2

>  <MolWeight> (937)
419.4796

>  <Cat> (937)
S2904

>  <Name> (937)
PF 477736

>  <Synonyms> (937)
PF-00477736

>  <Target> (937)
Chk

>  <Form> (937)
Free Base

>  <CAS> (937)
952021-60-2

>  <URL> (937)
http://www.selleckchem.com/products/pf-477736.html

$$$$
GW9662.cdx
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1154

>  <Formula> (938)
C13H9ClN2O3

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276.67516

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GW9662

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N/A

>  <Target> (938)
PPAR

>  <Form> (938)
Free Base

>  <CAS> (938)
22978-25-2

>  <URL> (938)
http://www.selleckchem.com/products/gw9662.html

$$$$
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1155

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C26H26N4O3

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>  <Cat> (939)
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>  <Synonyms> (939)
N/A

>  <Target> (939)
PKC

>  <Form> (939)
Free Base

>  <CAS> (939)
133053-19-7

>  <URL> (939)
http://www.selleckchem.com/products/go-6983.html

$$$$
Dapivirine.cdx
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>  <Formula> (940)
C20H19N5

>  <MolWeight> (940)
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>  <Cat> (940)
S2914

>  <Name> (940)
Dapivirine (TMC120)

>  <Synonyms> (940)
N/A

>  <Target> (940)
Reverse Transcriptase

>  <Form> (940)
Free Base

>  <CAS> (940)
244767-67-7

>  <URL> (940)
http://www.selleckchem.com/products/dapivirine.html

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>  <Mol_ID> (941)
1157

>  <Formula> (941)
C17H17BrN2O2

>  <MolWeight> (941)
361.23308

>  <Cat> (941)
S2916

>  <Name> (941)
ML-161

>  <Synonyms> (941)
N/A

>  <Target> (941)
Others

>  <Form> (941)
Free Base

>  <CAS> (941)
423735-93-7

>  <URL> (941)
http://www.selleckchem.com/products/ml-161.html

$$$$
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>  <Formula> (942)
C19H16N2O5

>  <MolWeight> (942)
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>  <Cat> (942)
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IOX2

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N/A

>  <Target> (942)
HIF

>  <Form> (942)
Free Base

>  <CAS> (942)
931398-72-0

>  <URL> (942)
http://www.selleckchem.com/products/iox2.html

$$$$
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>  <Formula> (943)
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>  <Cat> (943)
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>  <Name> (943)
PF 573228

>  <Synonyms> (943)
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>  <Target> (943)
FAK

>  <Form> (943)
Free Base

>  <CAS> (943)
869288-64-2

>  <URL> (943)
http://www.selleckchem.com/products/pf-573228.html

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1165

>  <Formula> (948)
C22H21N3O4

>  <MolWeight> (948)
391.41984

>  <Cat> (948)
S2922

>  <Name> (948)
Icotinib

>  <Synonyms> (948)
BPI-2009H 

>  <Target> (948)
EGFR

>  <Form> (948)
Free Base

>  <CAS> (948)
610798-31-7

>  <URL> (948)
http://www.selleckchem.com/products/icotinib.html

$$$$
TAK 715.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (949)
1166

>  <Formula> (949)
C24H21N3OS

>  <MolWeight> (949)
399.50804

>  <Cat> (949)
S2928

>  <Name> (949)
TAK 715

>  <Synonyms> (949)
N/A 

>  <Target> (949)
p38 MAPK

>  <Form> (949)
Free Base

>  <CAS> (949)
303162-79-0

>  <URL> (949)
http://www.selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (950)
1167

>  <Formula> (950)
C10H10N2O2S

>  <MolWeight> (950)
222.2636

>  <Cat> (950)
S2926

>  <Name> (950)
TDZD-8

>  <Synonyms> (950)
N/A

>  <Target> (950)
GSK-3

>  <Form> (950)
Free Base

>  <CAS> (950)
327036-89-5 

>  <URL> (950)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
Melatonin.cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (951)
1168

>  <Formula> (951)
C13H16N2O2

>  <MolWeight> (951)
232.27834

>  <Cat> (951)
S1204

>  <Name> (951)
Melatonin

>  <Synonyms> (951)
Melatonex

>  <Target> (951)
MT Receptor

>  <Form> (951)
Free Base

>  <CAS> (951)
73-31-4

>  <URL> (951)
http://www.selleckchem.com/products/Melatonin.html

$$$$
Felbamate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (952)
1169

>  <Formula> (952)
C11H14N2O4

>  <MolWeight> (952)
238.23986

>  <Cat> (952)
S1330

>  <Name> (952)
Felbamate

>  <Synonyms> (952)
Felbatol

>  <Target> (952)
NMDAR

>  <Form> (952)
Free Base

>  <CAS> (952)
25451-15-4

>  <URL> (952)
http://www.selleckchem.com/products/Felbamate.html

$$$$
Fluvoxamine maleate.cdx
csChFnd80/07292114242D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (953)
1170

>  <Formula> (953)
C19H25F3N2O6

>  <MolWeight> (953)
434.4068096

>  <Cat> (953)
S1336

>  <Name> (953)
Fluvoxamine maleate

>  <Synonyms> (953)
Luvox

>  <Target> (953)
5-HT Receptor

>  <Form> (953)
Maleate

>  <CAS> (953)
61718-82-9

>  <URL> (953)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    5.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.0485    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  7  2  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (954)
1171

>  <Formula> (954)
C15H12N2O2

>  <MolWeight> (954)
252.26798

>  <Cat> (954)
S1391

>  <Name> (954)
Oxcarbazepine

>  <Synonyms> (954)
Trileptal

>  <Target> (954)
Sodium Channel

>  <Form> (954)
Free Base

>  <CAS> (954)
28721-07-5

>  <URL> (954)
http://www.selleckchem.com/products/Oxcarbazepine.html

$$$$
H-89.cdx
csChFnd80/07292114242D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    1.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3031    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5156    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.3034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.1681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7681    3.0529    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  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (955)
1172

>  <Formula> (955)
C20H22BrCl2N3O2S

>  <MolWeight> (955)
519.28258

>  <Cat> (955)
S1582

>  <Name> (955)
H 89 2HCl

>  <Synonyms> (955)
N/A

>  <Target> (955)
S6 Kinase

>  <Form> (955)
Dihydrochloride

>  <CAS> (955)
130964-39-5

>  <URL> (955)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/07292114242D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5914    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    3.4976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2287    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2388    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    3.4976    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  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (956)
1173

>  <Formula> (956)
C8H8Cl3N3O4S2

>  <MolWeight> (956)
380.65582

>  <Cat> (956)
S1667

>  <Name> (956)
Trichlormethiazide (Achletin)

>  <Synonyms> (956)
Achletin, Diu-Hydrin, Triflumen

>  <Target> (956)
Others

>  <Form> (956)
Free Base

>  <CAS> (956)
133-67-5

>  <URL> (956)
http://www.selleckchem.com/products/Trichlormethiazide(Achletin).html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    8.2653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  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
 12 14  2  0  0  0  0
 13 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  2  0  0  0  0
M  END
>  <Mol_ID> (957)
1174

>  <Formula> (957)
C14H12O3S

>  <MolWeight> (957)
260.30828

>  <Cat> (957)
S1761

>  <Name> (957)
Suprofen (Profenal)

>  <Synonyms> (957)
Profenal, Topalgic, Suprol

>  <Target> (957)
COX

>  <Form> (957)
Free Base

>  <CAS> (957)
40828-46-4

>  <URL> (957)
http://www.selleckchem.com/products/Suprofen(Profenal).html

$$$$
Pranlukast.cdx
csChFnd80/07292114242D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.8488    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.0976    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
  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
  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
  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> (958)
1175

>  <Formula> (958)
C27H23N5O4

>  <MolWeight> (958)
481.50262

>  <Cat> (958)
S1829

>  <Name> (958)
Pranlukast

>  <Synonyms> (958)
N/A

>  <Target> (958)
Others

>  <Form> (958)
Free Base

>  <CAS> (958)
103177-37-3

>  <URL> (958)
http://www.selleckchem.com/products/pranlukast.html

$$$$
Oxfendazole.cdx
csChFnd80/07292114242D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  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
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5175    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (959)
1176

>  <Formula> (959)
C15H13N3O3S

>  <MolWeight> (959)
315.34702

>  <Cat> (959)
S1830

>  <Name> (959)
Oxfendazole

>  <Synonyms> (959)
N/A

>  <Target> (959)
Antifection

>  <Form> (959)
Free Base

>  <CAS> (959)
53716-50-0

>  <URL> (959)
http://www.selleckchem.com/products/oxfendazole.html

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    4.6342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (960)
1177

>  <Formula> (960)
C9H9Cl2N5S

>  <MolWeight> (960)
290.17226

>  <Cat> (960)
S1437

>  <Name> (960)
Tizanidine HCl

>  <Synonyms> (960)
Zanaflex, Sirdalud

>  <Target> (960)
Adrenergic Receptor

>  <Form> (960)
Hydrochloride

>  <CAS> (960)
64461-82-1

>  <URL> (960)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Linezolid.cdx
csChFnd80/07292114242D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    5.5976    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
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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  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> (961)
1179

>  <Formula> (961)
C23H23N7O5

>  <MolWeight> (961)
477.47262

>  <Cat> (961)
S1497

>  <Name> (961)
Pralatrexate(Folotyn)

>  <Synonyms> (961)
Folotyn

>  <Target> (961)
DHFR

>  <Form> (961)
Free Base

>  <CAS> (961)
146464-95-1

>  <URL> (961)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/07292114242D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (962)
1182

>  <Formula> (962)
C19H29ClN2O4

>  <MolWeight> (962)
384.89756

>  <Cat> (962)
S1880

>  <Name> (962)
Roxatidine acetate HCl

>  <Synonyms> (962)
N/A

>  <Target> (962)
Histamine Receptor

>  <Form> (962)
Hydrochloride

>  <CAS> (962)
93793-83-0

>  <URL> (962)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (963)
1184

>  <Formula> (963)
C9H10N4O2S2

>  <MolWeight> (963)
270.3313

>  <Cat> (963)
S1957

>  <Name> (963)
Sulfamethizole (Proklar)

>  <Synonyms> (963)
Proklar

>  <Target> (963)
Antifection

>  <Form> (963)
Free Base

>  <CAS> (963)
144-82-1

>  <URL> (963)
http://www.selleckchem.com/products/Sulfamethizole(Proklar).html

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/07292114242D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (964)
1185

>  <Formula> (964)
C17H20N2O2

>  <MolWeight> (964)
284.3529

>  <Cat> (964)
S1913

>  <Name> (964)
Tropicamide

>  <Synonyms> (964)
N/A

>  <Target> (964)
AChR

>  <Form> (964)
Free Base

>  <CAS> (964)
1508-75-4

>  <URL> (964)
http://www.selleckchem.com/products/tropicamide.html

$$$$
Diclazuril.cdx
csChFnd80/07292114242D

 26 28  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  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
    4.8455    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    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
  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
 10 16  1  0  0  0  0
 16 17  3  0  0  0  0
 14 18  1  0  0  0  0
 12 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 24  1  0  0  0  0
 24 19  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (965)
1190

>  <Formula> (965)
C17H9Cl3N4O2

>  <MolWeight> (965)
407.63796

>  <Cat> (965)
S2028

>  <Name> (965)
Diclazuril

>  <Synonyms> (965)
N/A

>  <Target> (965)
Antifection

>  <Form> (965)
Free Base

>  <CAS> (965)
101831-37-2

>  <URL> (965)
http://www.selleckchem.com/products/diclazuril.html

$$$$
Rebamipide.cdx
csChFnd80/07292114242D

 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> (966)
1193

>  <Formula> (966)
C19H15ClN2O4

>  <MolWeight> (966)
370.7864

>  <Cat> (966)
S2032

>  <Name> (966)
Rebamipide

>  <Synonyms> (966)
N/A

>  <Target> (966)
Others

>  <Form> (966)
Free Base

>  <CAS> (966)
90098-04-7

>  <URL> (966)
http://www.selleckchem.com/products/rebamipide.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/07292114242D

 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> (967)
1195

>  <Formula> (967)
C24H36O5

>  <MolWeight> (967)
404.53964

>  <Cat> (967)
S2061

>  <Name> (967)
Lovastatin (Mevacor)

>  <Synonyms> (967)
N/A

>  <Target> (967)
HMG-CoA Reductase

>  <Form> (967)
Free Base

>  <CAS> (967)
75330-75-5

>  <URL> (967)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Balofloxacin.cdx
csChFnd80/07292114242D

 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
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  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> (968)
1197

>  <Formula> (968)
C20H24FN3O4

>  <MolWeight> (968)
389.4206632

>  <Cat> (968)
S2064

>  <Name> (968)
Balofloxacin

>  <Synonyms> (968)
N/A

>  <Target> (968)
Topoisomerase

>  <Form> (968)
Free Base

>  <CAS> (968)
127294-70-6

>  <URL> (968)
http://www.selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/07292114242D

 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> (969)
1198

>  <Formula> (969)
C22H29N3O4S

>  <MolWeight> (969)
431.54836

>  <Cat> (969)
S2065

>  <Name> (969)
Lafutidine

>  <Synonyms> (969)
N/A

>  <Target> (969)
Histamine Receptor

>  <Form> (969)
Free Base

>  <CAS> (969)
118288-08-7

>  <URL> (969)
http://www.selleckchem.com/products/lafutidine.html

$$$$
Argatroban.cdx
csChFnd80/07292114242D

 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
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    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
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   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
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    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (970)
1200

>  <Formula> (970)
C23H36N6O5S

>  <MolWeight> (970)
508.63414

>  <Cat> (970)
S2069

>  <Name> (970)
Argatroban

>  <Synonyms> (970)
N/A

>  <Target> (970)
Thrombin

>  <Form> (970)
Free Base

>  <CAS> (970)
74863-84-6

>  <URL> (970)
http://www.selleckchem.com/products/argatroban.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/07292114242D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (971)
1203

>  <Formula> (971)
C66H68CaF2N4O10

>  <MolWeight> (971)
1155.3417264

>  <Cat> (971)
S2077

>  <Name> (971)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (971)
N/A

>  <Target> (971)
HMG-CoA Reductase

>  <Form> (971)
Calcium 

>  <CAS> (971)
134523-03-8

>  <URL> (971)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/07292114242D

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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  4 10  2  0  0  0  0
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 13 14  1  0  0  0  0
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 16  9  1  0  0  0  0
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M  END
>  <Mol_ID> (972)
1204

>  <Formula> (972)
C8H15N7O2S3

>  <MolWeight> (972)
337.4454

>  <Cat> (972)
S2078

>  <Name> (972)
Famotidine (Pepcid)

>  <Synonyms> (972)
N/A

>  <Target> (972)
Histamine Receptor

>  <Form> (972)
Free Base

>  <CAS> (972)
76824-35-6

>  <URL> (972)
http://www.selleckchem.com/products/famotidine-pepcid.html

$$$$
Cleviprex.cdx
csChFnd80/07292114242D

 30 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  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
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 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
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 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> (973)
1206

>  <Formula> (973)
C21H23Cl2NO6

>  <MolWeight> (973)
456.31642

>  <Cat> (973)
S2080

>  <Name> (973)
Clevidipine Butyrate

>  <Synonyms> (973)
N/A

>  <Target> (973)
Calcium Channel

>  <Form> (973)
Free Base

>  <CAS> (973)
167221-71-8

>  <URL> (973)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/07292114242D

 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
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    2.4207    2.1194    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
  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
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  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
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 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> (974)
1207

>  <Formula> (974)
C20H26ClNO2

>  <MolWeight> (974)
347.87894

>  <Cat> (974)
S2082

>  <Name> (974)
Adiphenine HCl

>  <Synonyms> (974)
N/A

>  <Target> (974)
AChR

>  <Form> (974)
HCl

>  <CAS> (974)
50-42-0

>  <URL> (974)
http://www.selleckchem.com/products/adiphenine-hcl.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/07292114242D

 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
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    6.0664    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  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
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 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (975)
1208

>  <Formula> (975)
C18H28N2O8

>  <MolWeight> (975)
400.42352

>  <Cat> (975)
S2087

>  <Name> (975)
Rivastigmine tartrate (Exelon)

>  <Synonyms> (975)
N/A

>  <Target> (975)
AChR

>  <Form> (975)
Tartrate

>  <CAS> (975)
129101-54-8

>  <URL> (975)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/07292114242D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    2.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    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
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (976)
1209

>  <Formula> (976)
C13H17ClN2

>  <MolWeight> (976)
236.74048

>  <Cat> (976)
S2090

>  <Name> (976)
Dexmedetomidine HCl (Precedex)

>  <Synonyms> (976)
N/A

>  <Target> (976)
Androgen Receptor

>  <Form> (976)
HCl

>  <CAS> (976)
145108-58-3

>  <URL> (976)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Bexarotene.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
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 13  4  1  0  0  0  0
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  7 18  1  0  0  0  0
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 10 20  1  0  0  0  0
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  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (977)
1211

>  <Formula> (977)
C24H28O2

>  <MolWeight> (977)
348.47792

>  <Cat> (977)
S2098

>  <Name> (977)
Bexarotene

>  <Synonyms> (977)
N/A

>  <Target> (977)
Retinoid Receptor

>  <Form> (977)
Free Base

>  <CAS> (977)
153559-49-0

>  <URL> (977)
http://www.selleckchem.com/products/bexarotene.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/07292114242D

 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
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    6.0496    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.2186    2.6262    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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 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> (978)
1212

>  <Formula> (978)
C23H29ClN2O5S2

>  <MolWeight> (978)
513.06976

>  <Cat> (978)
S2099

>  <Name> (978)
Temocapril HCl

>  <Synonyms> (978)
N/A

>  <Target> (978)
RAAS

>  <Form> (978)
Hydrochloride

>  <CAS> (978)
110221-44-8

>  <URL> (978)
http://www.selleckchem.com/products/temocapril-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (979)
1213

>  <Formula> (979)
C17H27N3O7S

>  <MolWeight> (979)
417.47718

>  <Cat> (979)
S2101

>  <Name> (979)
Gabexate mesylate

>  <Synonyms> (979)
N/A

>  <Target> (979)
Proteasome

>  <Form> (979)
Mesylate

>  <CAS> (979)
56974-61-9

>  <URL> (979)
http://www.selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/07292114242D

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  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> (980)
1214

>  <Formula> (980)
C13H17NO3S

>  <MolWeight> (980)
267.34398

>  <Cat> (980)
S2102

>  <Name> (980)
Rasagiline mesylate

>  <Synonyms> (980)
N/A

>  <Target> (980)
MAO

>  <Form> (980)
Mesylate

>  <CAS> (980)
161735-79-1

>  <URL> (980)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/07292114242D

 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
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    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
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    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
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    2.2377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
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 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> (981)
1215

>  <Formula> (981)
C21H28F3N3O7

>  <MolWeight> (981)
491.4581296

>  <Cat> (981)
S2108

>  <Name> (981)
Flunixin meglumin

>  <Synonyms> (981)
N/A

>  <Target> (981)
COX

>  <Form> (981)
Meglumin

>  <CAS> (981)
42461-84-7

>  <URL> (981)
http://www.selleckchem.com/products/flunixin-meglumin.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/07292114242D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    4.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0183    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2266    7.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8513    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2677    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2719    9.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  8  9  2  0  0  0  0
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  1 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 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
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 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> (982)
1216

>  <Formula> (982)
C31H45ClN2O5S

>  <MolWeight> (982)
593.2174

>  <Cat> (982)
S2114

>  <Name> (982)
Dronedarone HCl (Multaq)

>  <Synonyms> (982)
N/A

>  <Target> (982)
Potassium Channel,Sodium

>  <Form> (982)
HCl

>  <CAS> (982)
141625-93-6

>  <URL> (982)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$

csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (983)
1218

>  <Formula> (983)
C44H76N4O10S2

>  <MolWeight> (983)
885.22504

>  <Cat> (983)
S2118

>  <Name> (983)
Ibutilide fumarate

>  <Synonyms> (983)
N/A

>  <Target> (983)
Sodium Channel

>  <Form> (983)
Fumarate

>  <CAS> (983)
122647-32-9

>  <URL> (983)
http://www.selleckchem.com/products/ibutilide-fumarate.html

$$$$
LORELCO (probucol).cdx
csChFnd80/07292114242D

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 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (984)
1219

>  <Formula> (984)
C31H48O2S2

>  <MolWeight> (984)
516.84162

>  <Cat> (984)
S2119

>  <Name> (984)
Probucol

>  <Synonyms> (984)
N/A

>  <Target> (984)
Others

>  <Form> (984)
Free Base

>  <CAS> (984)
23288-49-5

>  <URL> (984)
http://www.selleckchem.com/products/probucol.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/07292114242D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 27 35  2  0  0  0  0
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M  END
>  <Mol_ID> (985)
1222

>  <Formula> (985)
C24H30F2O6

>  <MolWeight> (985)
452.4882064

>  <Cat> (985)
S2470

>  <Name> (985)
Fluocinolone acetonide (Flucort-N)

>  <Synonyms> (985)
Flucort-N

>  <Target> (985)
Glucocorticoid Receptor

>  <Form> (985)
Free Base

>  <CAS> (985)
67-73-2

>  <URL> (985)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (986)
1223

>  <Formula> (986)
C18H23Cl2NO

>  <MolWeight> (986)
340.28732

>  <Cat> (986)
S2499

>  <Name> (986)
Phenoxybenzamine HCl

>  <Synonyms> (986)
N/A

>  <Target> (986)
Androgen Receptor

>  <Form> (986)
HCl

>  <CAS> (986)
63-92-3

>  <URL> (986)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Tenoxicam.cdx
csChFnd80/07292114242D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 22 14  1  0  0  0  0
M  END
>  <Mol_ID> (987)
1226

>  <Formula> (987)
C13H11N3O4S2

>  <MolWeight> (987)
337.37414

>  <Cat> (987)
S2512

>  <Name> (987)
Tenoxicam(Mobiflex)

>  <Synonyms> (987)
Mobiflex

>  <Target> (987)
COX

>  <Form> (987)
Free Base

>  <CAS> (987)
59804-37-4

>  <URL> (987)
http://www.selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/07292114242D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    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
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M  END
>  <Mol_ID> (988)
1228

>  <Formula> (988)
C16H25ClN2

>  <MolWeight> (988)
280.8361

>  <Cat> (988)
S2576

>  <Name> (988)
Xylometazoline HCl

>  <Synonyms> (988)
N/A

>  <Target> (988)
Adrenergic Receptor

>  <Form> (988)
HCl

>  <CAS> (988)
1218-35-5

>  <URL> (988)
http://www.selleckchem.com/products/xylometazoline-hcl.html

$$$$
Clevudine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (989)
1231

>  <Formula> (989)
C10H13FN2O5

>  <MolWeight> (989)
260.2190232

>  <Cat> (989)
S3001

>  <Name> (989)
Clevudine (Levovir)

>  <Synonyms> (989)
N/A

>  <Target> (989)
Others

>  <Form> (989)
Free Base

>  <CAS> (989)
163252-36-6

>  <URL> (989)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (990)
1232

>  <Formula> (990)
C17H14O3S

>  <MolWeight> (990)
298.35626

>  <Cat> (990)
S3008

>  <Name> (990)
Zaltoprofen

>  <Synonyms> (990)
N/A

>  <Target> (990)
COX

>  <Form> (990)
Free Base

>  <CAS> (990)
74711-43-6

>  <URL> (990)
http://www.selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (991)
1233

>  <Formula> (991)
C21H23N7O2S

>  <MolWeight> (991)
437.51802

>  <Cat> (991)
S3012

>  <Name> (991)
Pazopanib

>  <Synonyms> (991)
N/A

>  <Target> (991)
VEGFR

>  <Form> (991)
Free Base

>  <CAS> (991)
444731-52-6

>  <URL> (991)
http://www.selleckchem.com/products/pazopanib.html

$$$$
aspirin.cdx
csChFnd80/07292114242D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (992)
1235

>  <Formula> (992)
C9H8O4

>  <MolWeight> (992)
180.15742

>  <Cat> (992)
S3017

>  <Name> (992)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (992)
N/A

>  <Target> (992)
COX

>  <Form> (992)
Free Base

>  <CAS> (992)
50-78-2

>  <URL> (992)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (993)
1236

>  <Formula> (993)
C13H9F3N2O2

>  <MolWeight> (993)
282.2179696

>  <Cat> (993)
S3018

>  <Name> (993)
Niflumic acid

>  <Synonyms> (993)
N/A

>  <Target> (993)
GABA Receptor

>  <Form> (993)
Free Base

>  <CAS> (993)
4394-00-7

>  <URL> (993)
http://www.selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/07292114242D

 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
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   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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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
  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
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 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 30 25  1  0  0  0  0
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 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> (994)
1237

>  <Formula> (994)
C25H35N3O6S

>  <MolWeight> (994)
505.6269

>  <Cat> (994)
S1639

>  <Name> (994)
Amprenavir (Agenerase)

>  <Synonyms> (994)
Agenerase

>  <Target> (994)
HIV Protease

>  <Form> (994)
Free Base

>  <CAS> (994)
161814-49-9

>  <URL> (994)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/07292114242D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 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> (995)
1239

>  <Formula> (995)
C16H27ClN2O3

>  <MolWeight> (995)
330.85018

>  <Cat> (995)
S1828

>  <Name> (995)
Proparacaine HCl

>  <Synonyms> (995)
N/A

>  <Target> (995)
Sodium Channel

>  <Form> (995)
Hydrochloride

>  <CAS> (995)
1452000

>  <URL> (995)
http://www.selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/07292114242D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 17 20  1  0  0  0  0
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 21 22  2  0  0  0  0
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  1 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (996)
1240

>  <Formula> (996)
C18H14N4O5S

>  <MolWeight> (996)
398.39256

>  <Cat> (996)
S1576

>  <Name> (996)
Sulfasalazine (Azulfidine)

>  <Synonyms> (996)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (996)
COX,NF-¦ÊB

>  <Form> (996)
Free Base

>  <CAS> (996)
599-79-1

>  <URL> (996)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
LY 2484595.cdx
csChFnd80/07292114242D

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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19542-67-7

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Caspase

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778270-11-4

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

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csChFnd80/07292114242D

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63208-82-2

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>  <MolWeight> (1,002)
535.9806

>  <Cat> (1,002)
S2153

>  <Name> (1,002)
CGS 21680 HCl

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
5-alpha Reductase

>  <Form> (1,002)
Hydrochloride

>  <CAS> (1,002)
124431-80-7

>  <URL> (1,002)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

$$$$
Epiandrosterone.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,003)
1248

>  <Formula> (1,003)
C19H30O2

>  <MolWeight> (1,003)
290.4403

>  <Cat> (1,003)
S2832

>  <Name> (1,003)
Epiandrosterone (3¦Â-androsterone)

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
Estrogen/progestogen Receptor

>  <Form> (1,003)
Free Base

>  <CAS> (1,003)
481-29-8

>  <URL> (1,003)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,004)
1250

>  <Formula> (1,004)
C22H23ClKN6O

>  <MolWeight> (1,004)
462.00892

>  <Cat> (1,004)
S1359

>  <Name> (1,004)
Losartan potassium

>  <Synonyms> (1,004)
Cozaar

>  <Target> (1,004)
RAAS

>  <Form> (1,004)
Potassium salt

>  <CAS> (1,004)
124750-99-8

>  <URL> (1,004)
http://www.selleckchem.com/products/losartan-potassium.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,005)
1251

>  <Formula> (1,005)
C19H22F2N4O3

>  <MolWeight> (1,005)
392.3997864

>  <Cat> (1,005)
S1884

>  <Name> (1,005)
Sparfloxacin

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
Antifection

>  <Form> (1,005)
Free Base

>  <CAS> (1,005)
110871-86-8

>  <URL> (1,005)
http://www.selleckchem.com/products/sparfloxacin.html

$$$$
Tolnaftate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,006)
1252

>  <Formula> (1,006)
C19H17NOS

>  <MolWeight> (1,006)
307.40938

>  <Cat> (1,006)
S2058

>  <Name> (1,006)
Tolnaftate

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
Antifection

>  <Form> (1,006)
Free Base

>  <CAS> (1,006)
2398-96-1

>  <URL> (1,006)
http://www.selleckchem.com/products/tolnaftate.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,007)
1253

>  <Formula> (1,007)
C13H13ClN2O2

>  <MolWeight> (1,007)
264.70752

>  <Cat> (1,007)
S2067

>  <Name> (1,007)
Ozagrel HCl 

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
P450 (e.g. CYP17)

>  <Form> (1,007)
HCl 

>  <CAS> (1,007)
78712-43-3

>  <URL> (1,007)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
OSI-906.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,008)
1255

>  <Formula> (1,008)
C26H23N5O

>  <MolWeight> (1,008)
421.49372

>  <Cat> (1,008)
S1091

>  <Name> (1,008)
OSI-906 (Linsitinib)

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
IGF-1R

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
867160-71-2

>  <URL> (1,008)
http://www.selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,009)
1256

>  <Formula> (1,009)
C9H14N4O5

>  <MolWeight> (1,009)
258.23126

>  <Cat> (1,009)
S1802

>  <Name> (1,009)
AICAR (Acadesine)

>  <Synonyms> (1,009)
AICAR, AICA-riboside

>  <Target> (1,009)
AMPK

>  <Form> (1,009)
Free Base

>  <CAS> (1,009)
2627-69-2

>  <URL> (1,009)
http://www.selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,010)
1257

>  <Formula> (1,010)
C40H53N7O5S2

>  <MolWeight> (1,010)
776.02272

>  <Cat> (1,010)
S2900

>  <Name> (1,010)
Cobicistat (GS-9350)

>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
P450 (e.g. CYP17)

>  <Form> (1,010)
Free Base

>  <CAS> (1,010)
1004316-88-4

>  <URL> (1,010)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/07292114242D

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Cabozantinib malate

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N/A

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VEGFR

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Malate

>  <CAS> (1,011)
1140909-48-3

>  <URL> (1,011)
http://www.selleckchem.com/products/cabozantinib-malate.html

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csChFnd80/07292114242D

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PF-04708671

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S6 Kinase

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Free Base

>  <CAS> (1,012)
1255517-76-0

>  <URL> (1,012)
http://www.selleckchem.com/products/pf-4708671.html

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P450

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1390637-82-7

>  <URL> (1,013)
http://www.selleckchem.com/products/pf-4981517.html

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PFI-1(PF-6405761) 

>  <Synonyms> (1,015)
PF-06405761

>  <Target> (1,015)
Epigenetic Reader Domain

>  <Form> (1,015)
Free Base

>  <CAS> (1,015)
1403764-72-6

>  <URL> (1,015)
http://www.selleckchem.com/products/pfl-1.html

$$$$
SL327.cdx
csChFnd80/07292114242D

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>  <Formula> (1,016)
C16H12F3N3S

>  <MolWeight> (1,016)
335.3467896

>  <Cat> (1,016)
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>  <Name> (1,016)
SL327

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
MEK

>  <Form> (1,016)
Free Base

>  <CAS> (1,016)
305350-87-2

>  <URL> (1,016)
http://www.selleckchem.com/products/SL327.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/07292114242D

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1266

>  <Formula> (1,017)
C18H29ClN2O4

>  <MolWeight> (1,017)
372.88686

>  <Cat> (1,017)
S4010

>  <Name> (1,017)
Acebutolol HCl

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
Adrenergic Receptor

>  <Form> (1,017)
Hydrochloride

>  <CAS> (1,017)
34381-68-5

>  <URL> (1,017)
http://www.selleckchem.com/products/acebutolol-hcl.html

$$$$
Ampiroxicam.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,018)
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>  <Formula> (1,018)
C20H21N3O7S

>  <MolWeight> (1,018)
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>  <Name> (1,018)
Ampiroxicam

>  <Synonyms> (1,018)
N/A

>  <Target> (1,018)
COX

>  <Form> (1,018)
Free Base

>  <CAS> (1,018)
99464-64-9

>  <URL> (1,018)
http://www.selleckchem.com/products/ampiroxicam.html

$$$$
Lithocholic acid.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,019)
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C24H40O3

>  <MolWeight> (1,019)
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>  <Cat> (1,019)
S4003

>  <Name> (1,019)
Lithocholic acid

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
FXR

>  <Form> (1,019)
Free Base

>  <CAS> (1,019)
434-13-9

>  <URL> (1,019)
http://www.selleckchem.com/products/lithocholic-acid.html

$$$$
Mirabegron.cdx
csChFnd80/07292114242D

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C21H24N4O2S

>  <MolWeight> (1,020)
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S4009

>  <Name> (1,020)
Mirabegron (YM178)

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
Adrenergic Receptor

>  <Form> (1,020)
Free Base

>  <CAS> (1,020)
223673-61-8

>  <URL> (1,020)
http://www.selleckchem.com/products/mirabegron-ym178.html

$$$$
Allylthiourea.cdx
csChFnd80/07292114242D

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Allylthiourea

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
Others

>  <Form> (1,021)
Free Base

>  <CAS> (1,021)
109-57-9

>  <URL> (1,021)
http://www.selleckchem.com/products/allylthiourea.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/07292114242D

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>  <Formula> (1,022)
C17H23NO3

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289.36942

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S4014

>  <Name> (1,022)
Hyoscyamine (Daturine)

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
AChR

>  <Form> (1,022)
Free Base

>  <CAS> (1,022)
101-31-5

>  <URL> (1,022)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

$$$$
Avanafil.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,023)
1272

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N/A

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PDE

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Free Base

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330784-47-9

>  <URL> (1,023)
http://www.selleckchem.com/products/avanafil.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/07292114242D

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Probalan

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TRPV

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Free Base

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57-66-9

>  <URL> (1,024)
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$$$$
sennoside A.cdx
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>  <Formula> (1,025)
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>  <MolWeight> (1,025)
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>  <Cat> (1,025)
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>  <Name> (1,025)
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>  <Synonyms> (1,025)
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>  <Target> (1,025)
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>  <Form> (1,025)
Free Base

>  <CAS> (1,025)
81-27-6

>  <URL> (1,025)
http://www.selleckchem.com/products/sennoside-a.html

$$$$
sennoside B.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,026)
1276

>  <Formula> (1,026)
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>  <MolWeight> (1,026)
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>  <Cat> (1,026)
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>  <Name> (1,026)
Sennoside B

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
Others

>  <Form> (1,026)
Free Base

>  <CAS> (1,026)
128-57-4

>  <URL> (1,026)
http://www.selleckchem.com/products/sennoside-b.html

$$$$
JNK-IN-8.cdx
csChFnd80/07292114242D

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1410880-22-6

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554-57-4

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NF-¦ÊB

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545380-34-5

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http://www.selleckchem.com/products/qnz-evp4593.html

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86639-52-3

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,032)
1284

>  <Formula> (1,032)
C27H24N2O9

>  <MolWeight> (1,032)
520.48746

>  <Cat> (1,032)
S4904

>  <Name> (1,032)
JZL184

>  <Synonyms> (1,032)
N/A

>  <Target> (1,032)
Lipase

>  <Form> (1,032)
Free Base

>  <CAS> (1,032)
1101854-58-3

>  <URL> (1,032)
http://www.selleckchem.com/products/jzl184.html

$$$$
Nabumetone.cdx
csChFnd80/07292114242D

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   11.2000    2.4249    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
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,033)
1285

>  <Formula> (1,033)
C15H16O2

>  <MolWeight> (1,033)
228.28634

>  <Cat> (1,033)
S4051

>  <Name> (1,033)
Nabumetone

>  <Synonyms> (1,033)
Arthaxan, Relafen

>  <Target> (1,033)
COX

>  <Form> (1,033)
Free Base

>  <CAS> (1,033)
42924-53-8

>  <URL> (1,033)
http://www.selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/07292114242D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4331    7.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  1  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12  2  1  0  0  0  0
  8 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 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> (1,034)
1286

>  <Formula> (1,034)
C17H18Cl3N

>  <MolWeight> (1,034)
342.69052

>  <Cat> (1,034)
S4053

>  <Name> (1,034)
Sertraline HCl

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
5-HT Receptor

>  <Form> (1,034)
HCl

>  <CAS> (1,034)
79559-97-0

>  <URL> (1,034)
http://www.selleckchem.com/products/sertraline-hcl.html

$$$$
Vitamin D3.cdx
csChFnd80/07292114242D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.9879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,035)
1291

>  <Formula> (1,035)
C27H44O

>  <MolWeight> (1,035)
384.63766

>  <Cat> (1,035)
S4063

>  <Name> (1,035)
Vitamin D3 (Cholecalciferol)

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
Vitamin

>  <Form> (1,035)
Free Base

>  <CAS> (1,035)
67-97-0

>  <URL> (1,035)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (1,036)
1292

>  <Formula> (1,036)
C21H23N2NaO6S

>  <MolWeight> (1,036)
454.47189

>  <Cat> (1,036)
S4042

>  <Name> (1,036)
Nafcillin Sodium

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
Antifection

>  <Form> (1,036)
sodium Salt

>  <CAS> (1,036)
7177-50-6

>  <URL> (1,036)
http://www.selleckchem.com/products/nafcillin-sodium.html

$$$$
norethindrone.cdx
csChFnd80/07292114242D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2768    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2768    4.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6110    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110    4.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0626    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    5.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6972    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
    7.2799    1.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    3.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    3.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  1  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  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 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,037)
1293

>  <Formula> (1,037)
C20H26O2

>  <MolWeight> (1,037)
298.41924

>  <Cat> (1,037)
S4040

>  <Name> (1,037)
Norethindrone (Norethisterone)

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Others

>  <Form> (1,037)
Free Base

>  <CAS> (1,037)
68-22-4

>  <URL> (1,037)
http://www.selleckchem.com/products/norethindrone-norethisterone.html

$$$$
olsalazine sodium.cdx
csChFnd80/07292114242D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
1294

>  <Formula> (1,038)
C14H8N2Na2O6

>  <MolWeight> (1,038)
346.20266

>  <Cat> (1,038)
S4041

>  <Name> (1,038)
Olsalazine Sodium

>  <Synonyms> (1,038)
N/A

>  <Target> (1,038)
Antifection

>  <Form> (1,038)
Disodium Salt

>  <CAS> (1,038)
6054-98-4

>  <URL> (1,038)
http://www.selleckchem.com/products/olsalazine-sodium.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/07292114242D

 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> (1,039)
1298

>  <Formula> (1,039)
C21H27NO4S

>  <MolWeight> (1,039)
389.50838

>  <Cat> (1,039)
S4034

>  <Name> (1,039)
Diphemanil Methylsulfate

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
AChR

>  <Form> (1,039)
Methylsulfate

>  <CAS> (1,039)
62-97-5

>  <URL> (1,039)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Doxapram HCl.cdx
csChFnd80/07292114242D

 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> (1,040)
1299

>  <Formula> (1,040)
C24H33ClN2O3

>  <MolWeight> (1,040)
432.98342

>  <Cat> (1,040)
S4037

>  <Name> (1,040)
Doxapram HCl

>  <Synonyms> (1,040)
N/A

>  <Target> (1,040)
Potassium Channel

>  <Form> (1,040)
HCl

>  <CAS> (1,040)
7081-53-0

>  <URL> (1,040)
http://www.selleckchem.com/products/doxapram-hcl.html

$$$$
Vitamin D2.cdx
csChFnd80/07292114242D

 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
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 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> (1,041)
1300

>  <Formula> (1,041)
C28H44O

>  <MolWeight> (1,041)
396.64836

>  <Cat> (1,041)
S4035

>  <Name> (1,041)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
DNA/RNA Synthesis

>  <Form> (1,041)
Free Base

>  <CAS> (1,041)
50-14-6

>  <URL> (1,041)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Desvenlafaxine.cdx
csChFnd80/07292114242D

 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> (1,042)
1301

>  <Formula> (1,042)
C16H25NO2

>  <MolWeight> (1,042)
263.3752

>  <Cat> (1,042)
S4113

>  <Name> (1,042)
Desvenlafaxine

>  <Synonyms> (1,042)
O-desmethylvenlafaxine

>  <Target> (1,042)
5-HT Receptor

>  <Form> (1,042)
Free Base

>  <CAS> (1,042)
93413-62-8

>  <URL> (1,042)
http://www.selleckchem.com/products/desvenlafaxine.html

$$$$
Estradiol benzoate.cdx
csChFnd80/07292114242D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,043)
1304

>  <Formula> (1,043)
C25H28O3

>  <MolWeight> (1,043)
376.48802

>  <Cat> (1,043)
S4110

>  <Name> (1,043)
Estradiol Benzoate

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
Estrogen/progestogen Receptor

>  <Form> (1,043)
Free Base

>  <CAS> (1,043)
50-50-0

>  <URL> (1,043)
http://www.selleckchem.com/products/estradiol-benzoate.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/07292114242D

 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> (1,044)
1305

>  <Formula> (1,044)
C7H6NNaO3

>  <MolWeight> (1,044)
175.11721

>  <Cat> (1,044)
S4073

>  <Name> (1,044)
Sodium 4-Aminosalicylate

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
NF-¦ÊB

>  <Form> (1,044)
Sodium Salt

>  <CAS> (1,044)
133-10-8

>  <URL> (1,044)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/07292114242D

 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
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 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> (1,045)
1306

>  <Formula> (1,045)
C16H14N2O3S

>  <MolWeight> (1,045)
314.35896

>  <Cat> (1,045)
S4049

>  <Name> (1,045)
Valdecoxib

>  <Synonyms> (1,045)
SC-65872, YM-974

>  <Target> (1,045)
COX

>  <Form> (1,045)
Free Base

>  <CAS> (1,045)
181695-72-7

>  <URL> (1,045)
http://www.selleckchem.com/products/valdecoxib.html

$$$$
Bisacodyl.cdx
csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 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  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
1307

>  <Formula> (1,046)
C22H19NO4

>  <MolWeight> (1,046)
361.39056

>  <Cat> (1,046)
S4047

>  <Name> (1,046)
Bisacodyl

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
Others

>  <Form> (1,046)
Free Base

>  <CAS> (1,046)
30652-11-0

>  <URL> (1,046)
http://www.selleckchem.com/products/bisacodyl.html

$$$$
Decamethonium bromide.cdx
csChFnd80/07292114242D

 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> (1,047)
1309

>  <Formula> (1,047)
C16H38Br2N2

>  <MolWeight> (1,047)
418.29432

>  <Cat> (1,047)
S4072

>  <Name> (1,047)
Decamethonium Bromide

>  <Synonyms> (1,047)
Syncurine

>  <Target> (1,047)
AChR

>  <Form> (1,047)
Bromide

>  <CAS> (1,047)
541-22-0

>  <URL> (1,047)
http://www.selleckchem.com/products/decamethonium-bromide.html

$$$$
Estradiol cypionate.cdx
csChFnd80/07292114242D

 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> (1,048)
1310

>  <Formula> (1,048)
C26H36O3

>  <MolWeight> (1,048)
396.56224

>  <Cat> (1,048)
S4046

>  <Name> (1,048)
Estradiol Cypionate

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
Estrogen/progestogen Receptor

>  <Form> (1,048)
Free Base

>  <CAS> (1,048)
313-06-4

>  <URL> (1,048)
http://www.selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/07292114242D

 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> (1,049)
1311

>  <Formula> (1,049)
C17H17ClO6

>  <MolWeight> (1,049)
352.76628

>  <Cat> (1,049)
S4071

>  <Name> (1,049)
Griseofulvin

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
Microtubule Associated

>  <Form> (1,049)
Free Base

>  <CAS> (1,049)
126-07-8

>  <URL> (1,049)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
Guanidine HCl.cdx
csChFnd80/07292114242D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,050)
1312

>  <Formula> (1,050)
CH6ClN3

>  <MolWeight> (1,050)
95.53144

>  <Cat> (1,050)
S4070

>  <Name> (1,050)
Guanidine (Aminoformamidine) HCl

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
Others

>  <Form> (1,050)
Hydrochloride

>  <CAS> (1,050)
18264

>  <URL> (1,050)
http://www.selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
Mefenamic acid.cdx
csChFnd80/07292114242D

 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> (1,051)
1313

>  <Formula> (1,051)
C15H15NO2

>  <MolWeight> (1,051)
241.2851

>  <Cat> (1,051)
S4078

>  <Name> (1,051)
Mefenamic Acid

>  <Synonyms> (1,051)
N/A

>  <Target> (1,051)
COX

>  <Form> (1,051)
Free Base

>  <CAS> (1,051)
61-68-7

>  <URL> (1,051)
http://www.selleckchem.com/products/mefenamic-acid.html

$$$$
Pirarubicin.cdx
csChFnd80/07292114242D

 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
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   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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
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 13 14  1  0  0  0  0
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 16 11  1  0  0  0  0
  7 17  1  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
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 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
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 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
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 35 38  2  0  0  0  0
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 17 40  1  6  0  0  0
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 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (1,052)
1316

>  <Formula> (1,052)
C32H37NO12

>  <MolWeight> (1,052)
627.63568

>  <Cat> (1,052)
S1393

>  <Name> (1,052)
Pirarubicin

>  <Synonyms> (1,052)
N/A

>  <Target> (1,052)
Topoisomerase

>  <Form> (1,052)
Free Base

>  <CAS> (1,052)
72496-41-4

>  <URL> (1,052)
http://www.selleckchem.com/products/Pirarubicin.html

$$$$
Guanabenz acetate.cdx
csChFnd80/07292114242D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    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
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  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,053)
1319

>  <Formula> (1,053)
C10H12Cl2N4O2

>  <MolWeight> (1,053)
291.13388

>  <Cat> (1,053)
S4065

>  <Name> (1,053)
Guanabenz (WY-8678) Acetate

>  <Synonyms> (1,053)
N/A

>  <Target> (1,053)
Adrenergic Receptor

>  <Form> (1,053)
Acetate

>  <CAS> (1,053)
23256-50-0

>  <URL> (1,053)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/07292114242D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (1,054)
1321

>  <Formula> (1,054)
C8H9N2NaO3S

>  <MolWeight> (1,054)
236.22343

>  <Cat> (1,054)
S4081

>  <Name> (1,054)
Sulfacetamide Sodium

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
Autophagy

>  <Form> (1,054)
Sodium Salt

>  <CAS> (1,054)
127-56-0

>  <URL> (1,054)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

$$$$
Ticagrelor.cdx
csChFnd80/07292114242D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   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
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    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
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   11.7164    8.7403    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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 12  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
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 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
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 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> (1,055)
1322

>  <Formula> (1,055)
C23H28F2N6O4S

>  <MolWeight> (1,055)
522.5680264

>  <Cat> (1,055)
S4079

>  <Name> (1,055)
Ticagrelor

>  <Synonyms> (1,055)
AZD6140

>  <Target> (1,055)
P2 Receptor

>  <Form> (1,055)
Free Base

>  <CAS> (1,055)
274693-27-5

>  <URL> (1,055)
http://www.selleckchem.com/products/ticagrelor.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/07292114242D

 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
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
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M  END
>  <Mol_ID> (1,056)
1323

>  <Formula> (1,056)
C12H11N7

>  <MolWeight> (1,056)
253.26264

>  <Cat> (1,056)
S4080

>  <Name> (1,056)
Triamterene

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
Sodium Channel

>  <Form> (1,056)
Free Base

>  <CAS> (1,056)
396-01-0

>  <URL> (1,056)
http://www.selleckchem.com/products/triamterene.html

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/07292114242D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4461    2.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6800    2.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    4.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7710    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
1324

>  <Formula> (1,057)
C10H26Cl2N2O2

>  <MolWeight> (1,057)
277.23164

>  <Cat> (1,057)
S4004

>  <Name> (1,057)
Ethambutol HCl

>  <Synonyms> (1,057)
N/A

>  <Target> (1,057)
Antifection

>  <Form> (1,057)
Dihydrochloride

>  <CAS> (1,057)
1070-11-7

>  <URL> (1,057)
http://www.selleckchem.com/products/ethambutol-hcl.html

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/07292114242D

 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> (1,058)
1325

>  <Formula> (1,058)
C17H24BrNO3

>  <MolWeight> (1,058)
370.28136

>  <Cat> (1,058)
S4024

>  <Name> (1,058)
Homatropine Methylbromide

>  <Synonyms> (1,058)
N/A

>  <Target> (1,058)
AChR

>  <Form> (1,058)
quaternary-N bromide salt

>  <CAS> (1,058)
80-49-9

>  <URL> (1,058)
http://www.selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/07292114242D

 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> (1,059)
1326

>  <Formula> (1,059)
C16H22BrNO3

>  <MolWeight> (1,059)
356.25478

>  <Cat> (1,059)
S4025

>  <Name> (1,059)
Homatropine Bromide

>  <Synonyms> (1,059)
N/A

>  <Target> (1,059)
AChR

>  <Form> (1,059)
quaternary-N bromide salt

>  <CAS> (1,059)
51-56-9

>  <URL> (1,059)
http://www.selleckchem.com/products/homatropine-bromide.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/07292114242D

 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> (1,060)
1327

>  <Formula> (1,060)
C21H29Cl3N2O2

>  <MolWeight> (1,060)
447.82616

>  <Cat> (1,060)
S4026

>  <Name> (1,060)
Hydroxyzine 2HCl

>  <Synonyms> (1,060)
N/A

>  <Target> (1,060)
Histamine Receptor

>  <Form> (1,060)
dihydrochloride

>  <CAS> (1,060)
2192-20-3

>  <URL> (1,060)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/07292114242D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,061)
1330

>  <Formula> (1,061)
C5H11Cl2N3

>  <MolWeight> (1,061)
184.06694

>  <Cat> (1,061)
S4118

>  <Name> (1,061)
Histamine 2HCl

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
Histamine Receptor

>  <Form> (1,061)
Dihydrochloride

>  <CAS> (1,061)
56-92-8

>  <URL> (1,061)
https://www.selleckchem.com/products/histamine-2hcl.html

$$$$
Levodropropizine.cdx
csChFnd80/07292114242D

 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> (1,062)
1331

>  <Formula> (1,062)
C13H20N2O2

>  <MolWeight> (1,062)
236.3101

>  <Cat> (1,062)
S4131

>  <Name> (1,062)
Levodropropizine

>  <Synonyms> (1,062)
N/A

>  <Target> (1,062)
Histamine Receptor

>  <Form> (1,062)
Free Base

>  <CAS> (1,062)
99291-25-5

>  <URL> (1,062)
https://www.selleckchem.com/products/levodropropizine.html

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/07292114242D

 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
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    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
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   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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  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
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 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,063)
1332

>  <Formula> (1,063)
C18H28FN3O8S

>  <MolWeight> (1,063)
465.4936232

>  <Cat> (1,063)
S4119

>  <Name> (1,063)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (1,063)
N/A

>  <Target> (1,063)
Topoisomerase

>  <Form> (1,063)
Mesylate

>  <CAS> (1,063)
149676-40-4

>  <URL> (1,063)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/07292114242D

 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> (1,064)
1333

>  <Formula> (1,064)
C10H11NaO2

>  <MolWeight> (1,064)
186.18291

>  <Cat> (1,064)
S4125

>  <Name> (1,064)
Sodium Phenylbutyrate

>  <Synonyms> (1,064)
N/A

>  <Target> (1,064)
HDAC

>  <Form> (1,064)
Sodium Salt

>  <CAS> (1,064)
1716-12-7

>  <URL> (1,064)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Sulconazle Nitrate.cdx
csChFnd80/07292114242D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2085    9.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.6992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  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
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,065)
1334

>  <Formula> (1,065)
C18H16Cl3N3O3S

>  <MolWeight> (1,065)
460.76194

>  <Cat> (1,065)
S4120

>  <Name> (1,065)
Sulconazole Nitrate

>  <Synonyms> (1,065)
N/A

>  <Target> (1,065)
Antifection

>  <Form> (1,065)
Nitrate

>  <CAS> (1,065)
82382-23-8

>  <URL> (1,065)
https://www.selleckchem.com/products/sulconazole-nitrate.html

$$$$
Timolol Maleate.cdx
csChFnd80/07292114242D

 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
    5.7512   10.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,066)
1336

>  <Formula> (1,066)
C17H28N4O7S

>  <MolWeight> (1,066)
432.49182

>  <Cat> (1,066)
S4123

>  <Name> (1,066)
Timolol Maleate

>  <Synonyms> (1,066)
N/A

>  <Target> (1,066)
Adrenergic Receptor

>  <Form> (1,066)
Maleate

>  <CAS> (1,066)
26921-17-5

>  <URL> (1,066)
https://www.selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/07292114242D

 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> (1,067)
1337

>  <Formula> (1,067)
C10H13ClN2

>  <MolWeight> (1,067)
196.67662

>  <Cat> (1,067)
S4124

>  <Name> (1,067)
Tolazoline HCl

>  <Synonyms> (1,067)
N/A

>  <Target> (1,067)
Adrenergic Receptor

>  <Form> (1,067)
Hydrochloride

>  <CAS> (1,067)
59-97-2

>  <URL> (1,067)
https://www.selleckchem.com/products/tolazoline-hcl.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/07292114242D

 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
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    6.8301    9.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.9765   10.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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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  9 16  1  6  0  0  0
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M  END
>  <Mol_ID> (1,068)
1340

>  <Formula> (1,068)
C38H76N2O14

>  <MolWeight> (1,068)
785.01504

>  <Cat> (1,068)
S4147

>  <Name> (1,068)
Azithromycin Dihydrate

>  <Synonyms> (1,068)
N/A

>  <Target> (1,068)
Antifection

>  <Form> (1,068)
Free Base

>  <CAS> (1,068)
117772-70-0

>  <URL> (1,068)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/07292114242D

 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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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,069)
1344

>  <Formula> (1,069)
C15H14NNaO4

>  <MolWeight> (1,069)
295.26573

>  <Cat> (1,069)
S4149

>  <Name> (1,069)
Amfenac Sodium (monohydrate)

>  <Synonyms> (1,069)
N/A

>  <Target> (1,069)
COX

>  <Form> (1,069)
Free Base

>  <CAS> (1,069)
61618-27-7

>  <URL> (1,069)
http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/07292114242D

 24 25  0  0  0  0  0  0  0  0999 V2000
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,070)
1345

>  <Formula> (1,070)
C19H24ClN3O

>  <MolWeight> (1,070)
345.86636

>  <Cat> (1,070)
S4165

>  <Name> (1,070)
Benzydamine Hydrochloride

>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
Immunology & Inflammation related

>  <Form> (1,070)
Hydrochloride

>  <CAS> (1,070)
132-69-4

>  <URL> (1,070)
http://www.selleckchem.com/products/benzydamine-hcl.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,071)
1347

>  <Formula> (1,071)
C15H12ClNO2

>  <MolWeight> (1,071)
273.71428

>  <Cat> (1,071)
S4136

>  <Name> (1,071)
Carprofen

>  <Synonyms> (1,071)
N/A

>  <Target> (1,071)
COX

>  <Form> (1,071)
Free Base

>  <CAS> (1,071)
53716-49-7

>  <URL> (1,071)
http://www.selleckchem.com/products/carprofen.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/07292114242D

 23 22  0  0  0  0  0  0  0  0999 V2000
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    2.5853    4.1464    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 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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 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> (1,072)
1348

>  <Formula> (1,072)
C21H38ClN

>  <MolWeight> (1,072)
339.98612

>  <Cat> (1,072)
S4172

>  <Name> (1,072)
Cetylpyridinium Chloride

>  <Synonyms> (1,072)
N/A

>  <Target> (1,072)
Antifection

>  <Form> (1,072)
Chloride

>  <CAS> (1,072)
123-03-5

>  <URL> (1,072)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorpropamide.cdx
csChFnd80/07292114242D

 17 17  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
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    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    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7582    1.5949    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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  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
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,073)
1349

>  <Formula> (1,073)
C10H13ClN2O3S

>  <MolWeight> (1,073)
276.73982

>  <Cat> (1,073)
S4166

>  <Name> (1,073)
Chlorpropamide

>  <Synonyms> (1,073)
N/A

>  <Target> (1,073)
Others

>  <Form> (1,073)
Free Base

>  <CAS> (1,073)
94-20-2

>  <URL> (1,073)
http://www.selleckchem.com/products/chlorpropamide.html

$$$$
Chlorquinaldol.cdx
csChFnd80/07292114242D

 14 15  0  0  0  0  0  0  0  0999 V2000
    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 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
    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
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    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  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,074)
1350

>  <Formula> (1,074)
C10H7Cl2NO

>  <MolWeight> (1,074)
228.07468

>  <Cat> (1,074)
S4192

>  <Name> (1,074)
Chlorquinaldol

>  <Synonyms> (1,074)
N/A

>  <Target> (1,074)
Antifection

>  <Form> (1,074)
Free Base

>  <CAS> (1,074)
72-80-0

>  <URL> (1,074)
http://www.selleckchem.com/products/chlorquinaldol.html

$$$$
Chlorzoxazone.cdx
csChFnd80/07292114242D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    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  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,075)
1351

>  <Formula> (1,075)
C7H4ClNO2

>  <MolWeight> (1,075)
169.56516

>  <Cat> (1,075)
S4155

>  <Name> (1,075)
Chlorzoxazone

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
P450 (e.g. CYP17)

>  <Form> (1,075)
Free Base

>  <CAS> (1,075)
95-25-0

>  <URL> (1,075)
http://www.selleckchem.com/products/chlorzoxazone.html

$$$$
Choline Chloride.cdx
csChFnd80/07292114242D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  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
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.7853    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
  2  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
M  END
>  <Mol_ID> (1,076)
1352

>  <Formula> (1,076)
C5H14ClNO

>  <MolWeight> (1,076)
139.62376

>  <Cat> (1,076)
S4171

>  <Name> (1,076)
Choline Chloride

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
AChR

>  <Form> (1,076)
Chloride

>  <CAS> (1,076)
67-48-1

>  <URL> (1,076)
http://www.selleckchem.com/products/choline-chloride.html

$$$$
Cinchophen.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    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
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    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
    6.3000    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
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   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
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  3  4  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,077)
1353

>  <Formula> (1,077)
C16H11NO2

>  <MolWeight> (1,077)
249.26404

>  <Cat> (1,077)
S4190

>  <Name> (1,077)
Cinchophen

>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
Others

>  <Form> (1,077)
Free Base

>  <CAS> (1,077)
132-60-5

>  <URL> (1,077)
http://www.selleckchem.com/products/cinchophen.html

$$$$
Clofazimine.cdx
csChFnd80/07292114242D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  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  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
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 15 20  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,078)
1355

>  <Formula> (1,078)
C27H22Cl2N4

>  <MolWeight> (1,078)
473.39638

>  <Cat> (1,078)
S4107

>  <Name> (1,078)
Clofazimine

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
Phospholipase (e.g. PLA)

>  <Form> (1,078)
Free Base

>  <CAS> (1,078)
2030-63-9

>  <URL> (1,078)
http://www.selleckchem.com/products/clofazimine.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/07292114242D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    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> (1,079)
1356

>  <Formula> (1,079)
C11H17Cl2NO

>  <MolWeight> (1,079)
250.16478

>  <Cat> (1,079)
S4135

>  <Name> (1,079)
Clorprenaline HCL

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
Adrenergic Receptor

>  <Form> (1,079)
Hydrochloride

>  <CAS> (1,079)
6933-90-0

>  <URL> (1,079)
http://www.selleckchem.com/products/clorprenaline-hcl.html

$$$$
Coumarin.cdx
csChFnd80/07292114242D

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    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,080)
1359

>  <Formula> (1,080)
C9H6O2

>  <MolWeight> (1,080)
146.14274

>  <Cat> (1,080)
S4170

>  <Name> (1,080)
Coumarin

>  <Synonyms> (1,080)
N/A

>  <Target> (1,080)
PARP

>  <Form> (1,080)
Free Base

>  <CAS> (1,080)
91-64-5

>  <URL> (1,080)
http://www.selleckchem.com/products/coumarin.html

$$$$
Cyromazine.cdx
csChFnd80/07292114242D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.3958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1051    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)
1361

>  <Formula> (1,081)
C6H10N6

>  <MolWeight> (1,081)
166.1838

>  <Cat> (1,081)
S4167

>  <Name> (1,081)
Cyromazine

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
Antifection

>  <Form> (1,081)
Free base

>  <CAS> (1,081)
66215-27-8

>  <URL> (1,081)
http://www.selleckchem.com/products/cyromazine.html

$$$$
Doxofylline.cdx
csChFnd80/07292114242D

 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
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    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
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,082)
1363

>  <Formula> (1,082)
C11H14N4O4

>  <MolWeight> (1,082)
266.25326

>  <Cat> (1,082)
S4164

>  <Name> (1,082)
Doxofylline

>  <Synonyms> (1,082)
N/A

>  <Target> (1,082)
PDE

>  <Form> (1,082)
Free Base

>  <CAS> (1,082)
69975-86-6

>  <URL> (1,082)
http://www.selleckchem.com/products/doxofylline.html

$$$$
Ethamsylate.cdx
csChFnd80/07292114242D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8527    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0651    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,083)
1365

>  <Formula> (1,083)
C10H17NO5S

>  <MolWeight> (1,083)
263.31068

>  <Cat> (1,083)
S4152

>  <Name> (1,083)
Ethamsylate

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
Immunology & Inflammation related

>  <Form> (1,083)
Diethylamine

>  <CAS> (1,083)
2624-44-4

>  <URL> (1,083)
http://www.selleckchem.com/products/ethamsylate.html

$$$$
isovaleramide.cdx
csChFnd80/07292114242D

  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
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    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
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  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> (1,084)
1366

>  <Formula> (1,084)
C5H11NO

>  <MolWeight> (1,084)
101.14694

>  <Cat> (1,084)
S4116

>  <Name> (1,084)
Isovaleramide

>  <Synonyms> (1,084)
N/A

>  <Target> (1,084)
Dehydrogenase

>  <Form> (1,084)
Free Base

>  <CAS> (1,084)
541-46-8

>  <URL> (1,084)
http://www.selleckchem.com/products/isovaleramide.html

$$$$
nifuroxazide.cdx
csChFnd80/07292114242D

 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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   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,085)
1368

>  <Formula> (1,085)
C12H9N3O5

>  <MolWeight> (1,085)
275.21696

>  <Cat> (1,085)
S4182

>  <Name> (1,085)
Nifuroxazide

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
STAT

>  <Form> (1,085)
Free Base

>  <CAS> (1,085)
965-52-6

>  <URL> (1,085)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
Penciclovir.cdx
csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    8.5380    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,086)
1369

>  <Formula> (1,086)
C10H15N5O3

>  <MolWeight> (1,086)
253.2578

>  <Cat> (1,086)
S4184

>  <Name> (1,086)
Penciclovir

>  <Synonyms> (1,086)
N/A

>  <Target> (1,086)
Antifection

>  <Form> (1,086)
Free Base

>  <CAS> (1,086)
39809-25-1

>  <URL> (1,086)
http://www.selleckchem.com/products/penciclovir.html

$$$$
penfluridol.cdx
csChFnd80/07292114242D

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 22 24  1  0  0  0  0
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 27 31  2  0  0  0  0
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 29 33  2  0  0  0  0
 30 33  1  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> (1,087)
1370

>  <Formula> (1,087)
C28H27ClF5NO

>  <MolWeight> (1,087)
523.965096

>  <Cat> (1,087)
S4151

>  <Name> (1,087)
Penfluridol

>  <Synonyms> (1,087)
TLP-607

>  <Target> (1,087)
Dopamine Receptor

>  <Form> (1,087)
Free Base

>  <CAS> (1,087)
26864-56-2

>  <URL> (1,087)
http://www.selleckchem.com/products/penfluridol.html

$$$$
Salicylanilide.cdx
csChFnd80/07292114242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  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
  1  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
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,088)
1371

>  <Formula> (1,088)
C13H11NO2

>  <MolWeight> (1,088)
213.23194

>  <Cat> (1,088)
S4187

>  <Name> (1,088)
Salicylanilide

>  <Synonyms> (1,088)
N/A

>  <Target> (1,088)
Reverse Transcriptase

>  <Form> (1,088)
Free Base

>  <CAS> (1,088)
87-17-2

>  <URL> (1,088)
http://www.selleckchem.com/products/salicylanilide.html

$$$$
Sasapyrine.cdx
csChFnd80/07292114242D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,089)
1372

>  <Formula> (1,089)
C14H10O5

>  <MolWeight> (1,089)
258.2262

>  <Cat> (1,089)
S4188

>  <Name> (1,089)
Sasapyrine

>  <Synonyms> (1,089)
N/A

>  <Target> (1,089)
COX

>  <Form> (1,089)
Free Base

>  <CAS> (1,089)
552-94-3

>  <URL> (1,089)
http://www.selleckchem.com/products/sasapyrine.html

$$$$
Sulfaguanidine.cdx
csChFnd80/07292114242D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4000    4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1896    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1928    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8249    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,090)
1373

>  <Formula> (1,090)
C7H10N4O2S

>  <MolWeight> (1,090)
214.2449

>  <Cat> (1,090)
S4175

>  <Name> (1,090)
Sulfaguanidine

>  <Synonyms> (1,090)
N/A

>  <Target> (1,090)
Antifection

>  <Form> (1,090)
Free Base

>  <CAS> (1,090)
57-67-0

>  <URL> (1,090)
http://www.selleckchem.com/products/sulfaguanidine.html

$$$$
triclabendazole.cdx
csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  2  0  0  0  0
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 16 17  2  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,091)
1375

>  <Formula> (1,091)
C14H9Cl3N2OS

>  <MolWeight> (1,091)
359.65806

>  <Cat> (1,091)
S4114

>  <Name> (1,091)
Triclabendazole

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
Microtubule Associated

>  <Form> (1,091)
Free Base

>  <CAS> (1,091)
68786-66-3

>  <URL> (1,091)
http://www.selleckchem.com/products/triclabendazole.html

$$$$
Uracil.cdx
csChFnd80/07292114242D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,092)
1377

>  <Formula> (1,092)
C4H4N2O2

>  <MolWeight> (1,092)
112.08676

>  <Cat> (1,092)
S4177

>  <Name> (1,092)
Uracil

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
Others

>  <Form> (1,092)
Free Base

>  <CAS> (1,092)
66-22-8

>  <URL> (1,092)
http://www.selleckchem.com/products/uracil.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,093)
1378

>  <Formula> (1,093)
C15H27N3O9P2

>  <MolWeight> (1,093)
455.337102

>  <Cat> (1,093)
S4237

>  <Name> (1,093)
Primaquine Diphosphate

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
Antifection

>  <Form> (1,093)
Diphosphate

>  <CAS> (1,093)
63-45-6

>  <URL> (1,093)
http://www.selleckchem.com/products/primaquine-diphosphate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/07292114242D

 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
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 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,094)
1379

>  <Formula> (1,094)
C16H19N3O4S

>  <MolWeight> (1,094)
349.40476

>  <Cat> (1,094)
S2693

>  <Name> (1,094)
Resminostat (RAS2410)

>  <Synonyms> (1,094)
4SC-201, BYK408740

>  <Target> (1,094)
HDAC

>  <Form> (1,094)
Free Base

>  <CAS> (1,094)
864814-88-0

>  <URL> (1,094)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Azaguanine-8.cdx
csChFnd80/07292114242D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,095)
1381

>  <Formula> (1,095)
C4H4N6O

>  <MolWeight> (1,095)
152.11416

>  <Cat> (1,095)
S4194

>  <Name> (1,095)
Azaguanine-8

>  <Synonyms> (1,095)
N/A

>  <Target> (1,095)
Others

>  <Form> (1,095)
Free Base

>  <CAS> (1,095)
134-58-7

>  <URL> (1,095)
http://www.selleckchem.com/products/azaguanine-8.html

$$$$
Bemegride.cdx
csChFnd80/07292114242D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,096)
1382

>  <Formula> (1,096)
C8H13NO2

>  <MolWeight> (1,096)
155.19432

>  <Cat> (1,096)
S4197

>  <Name> (1,096)
Bemegride

>  <Synonyms> (1,096)
N/A

>  <Target> (1,096)
GABA Receptor

>  <Form> (1,096)
Free Base

>  <CAS> (1,096)
64-65-3

>  <URL> (1,096)
http://www.selleckchem.com/products/bemegride.html

$$$$
Bergapten.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,097)
1383

>  <Formula> (1,097)
C12H8O4

>  <MolWeight> (1,097)
216.18952

>  <Cat> (1,097)
S4239

>  <Name> (1,097)
Bergapten

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
DNA/RNA Synthesis

>  <Form> (1,097)
Free Base

>  <CAS> (1,097)
484-20-8

>  <URL> (1,097)
http://www.selleckchem.com/products/bergapten.html

$$$$
Broxyquinoline.cdx
csChFnd80/07292114242D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,098)
1384

>  <Formula> (1,098)
C9H5Br2NO

>  <MolWeight> (1,098)
302.9501

>  <Cat> (1,098)
S4195

>  <Name> (1,098)
Broxyquinoline

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
Antifection

>  <Form> (1,098)
Free Base

>  <CAS> (1,098)
521-74-4

>  <URL> (1,098)
http://www.selleckchem.com/products/broxyquinoline.html

$$$$
Cepharanthine.cdx
csChFnd80/07292114242D

 47 54  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,099)
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Cepharanthine

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TNF-alpha

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481-49-2

>  <URL> (1,099)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/07292114242D

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>  <Name> (1,100)
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N/A

>  <Target> (1,100)
Adrenergic Receptor

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Free Base

>  <CAS> (1,100)
56-47-3

>  <URL> (1,100)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
dirithromycin.cdx
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835.07372

>  <Cat> (1,101)
S4213

>  <Name> (1,101)
Dirithromycin

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
Antifection

>  <Form> (1,101)
Free Base

>  <CAS> (1,101)
62013-04-1

>  <URL> (1,101)
http://www.selleckchem.com/products/dirithromycin.html

$$$$
domiphen bromide.cdx
csChFnd80/07292114242D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    3.4537    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 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 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,102)
1388

>  <Formula> (1,102)
C22H40BrNO

>  <MolWeight> (1,102)
414.4631

>  <Cat> (1,102)
S4186

>  <Name> (1,102)
Domiphen Bromide

>  <Synonyms> (1,102)
N/A

>  <Target> (1,102)
Others

>  <Form> (1,102)
Free Base

>  <CAS> (1,102)
538-71-6

>  <URL> (1,102)
http://www.selleckchem.com/products/domiphen-bromide.html

$$$$
Doxylamine succinate.cdx
csChFnd80/07292114242D

 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
    1.5409    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    8.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3457    6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    1.4000    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
   10.0678    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802    1.4024    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 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  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
 17 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
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  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
M  END
>  <Mol_ID> (1,103)
1389

>  <Formula> (1,103)
C21H28N2O5

>  <MolWeight> (1,103)
388.45742

>  <Cat> (1,103)
S4240

>  <Name> (1,103)
Doxylamine Succinate

>  <Synonyms> (1,103)
N/A

>  <Target> (1,103)
Histamine Receptor

>  <Form> (1,103)
Succinate

>  <CAS> (1,103)
562-10-7

>  <URL> (1,103)
http://www.selleckchem.com/products/doxylamine-succinate.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/07292114242D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075   13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7163    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6451    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,104)
1390

>  <Formula> (1,104)
C18H23N3O5

>  <MolWeight> (1,104)
361.39232

>  <Cat> (1,104)
S4196

>  <Name> (1,104)
Ethacridine lactate monohydrate

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
Antifection

>  <Form> (1,104)
Lactate

>  <CAS> (1,104)
6402-23-9

>  <URL> (1,104)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
Florfenicol.cdx
csChFnd80/07292114242D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    1.2124    4.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 15  1  0  0  0  0
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  9 16  1  1  0  0  0
  8 18  1  6  0  0  0
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  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,105)
1391

>  <Formula> (1,105)
C12H14Cl2FNO4S

>  <MolWeight> (1,105)
358.2132632

>  <Cat> (1,105)
S4201

>  <Name> (1,105)
Florfenicol

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
Antifection

>  <Form> (1,105)
Free Base

>  <CAS> (1,105)
73231-34-2

>  <URL> (1,105)
http://www.selleckchem.com/products/florfenicol.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/07292114242D

 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
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    4.8371    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
    7.2578    8.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5511    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  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 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
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,106)
1393

>  <Formula> (1,106)
C26H30ClN3O6

>  <MolWeight> (1,106)
515.9859

>  <Cat> (1,106)
S4181

>  <Name> (1,106)
Nicardipine HCl

>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
Calcium Channel

>  <Form> (1,106)
Hydrochloride

>  <CAS> (1,106)
54527-84-3

>  <URL> (1,106)
http://www.selleckchem.com/products/nicardipine-hcl.html

$$$$
Serotonin hydrochloride.cdx
csChFnd80/07292114242D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    3.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    2.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,107)
1395

>  <Formula> (1,107)
C10H13ClN2O

>  <MolWeight> (1,107)
212.67602

>  <Cat> (1,107)
S4244

>  <Name> (1,107)
Serotonin HCl

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
5-HT Receptor

>  <Form> (1,107)
Hydrochloride

>  <CAS> (1,107)
153-98-0

>  <URL> (1,107)
http://www.selleckchem.com/products/serotonin-hcl.html

$$$$
sucralose.cdx
csChFnd80/07292114242D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3285    1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5653    4.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1959    3.7823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4728    3.8438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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  8  1  0  0  0  0
  6 13  1  1  0  0  0
  1 14  1  1  0  0  0
  2 15  1  1  0  0  0
 12 16  1  1  0  0  0
 10 17  1  1  0  0  0
  4  7  1  6  0  0  0
  8 18  1  6  0  0  0
 11 19  1  6  0  0  0
  3 20  1  6  0  0  0
 13 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,108)
1396

>  <Formula> (1,108)
C12H19Cl3O8

>  <MolWeight> (1,108)
397.63346

>  <Cat> (1,108)
S4214

>  <Name> (1,108)
Sucralose

>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
Others

>  <Form> (1,108)
Free Base

>  <CAS> (1,108)
56038-13-2

>  <URL> (1,108)
http://www.selleckchem.com/products/sucralose.html

$$$$
teriflunomide.cdx
csChFnd80/07292114242D

 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
    8.4955    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  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  1  0  0  0  0
  8 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
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (1,109)
1397

>  <Formula> (1,109)
C12H9F3N2O2

>  <MolWeight> (1,109)
270.2072696

>  <Cat> (1,109)
S4169

>  <Name> (1,109)
Teriflunomide

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
Dehydrogenase,Immunology & Inflammation

>  <Form> (1,109)
Free Base

>  <CAS> (1,109)
108605-62-5

>  <URL> (1,109)
http://www.selleckchem.com/products/teriflunomide.html

$$$$
Valnemulin HCl.cdx
csChFnd80/07292114242D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    2.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    1.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5602    1.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    2.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    4.6851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    4.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8258    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4839    6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    5.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2411    6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    7.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197    6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8988    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1780    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560    6.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3214    3.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    5.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1619    4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913    0.6624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11  2  1  0  0  0  0
  9 12  2  0  0  0  0
  3 13  1  6  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
  5 34  1  0  0  0  0
 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
  2 39  1  1  0  0  0
 39 37  1  0  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (1,110)
1398

>  <Formula> (1,110)
C31H53ClN2O5S

>  <MolWeight> (1,110)
601.28092

>  <Cat> (1,110)
S4216

>  <Name> (1,110)
Valnemulin HCl

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
Antifection

>  <Form> (1,110)
Hydrochloride

>  <CAS> (1,110)
133868-46-9

>  <URL> (1,110)
http://www.selleckchem.com/products/valnemulin-hcl.html

$$$$
b-AP15.cdx
csChFnd80/07292114242D

 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
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    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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M  END
>  <Mol_ID> (1,111)
1399

>  <Formula> (1,111)
C22H17N3O6

>  <MolWeight> (1,111)
419.38688

>  <Cat> (1,111)
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>  <Name> (1,111)
b-AP15

>  <Synonyms> (1,111)
N/A

>  <Target> (1,111)
DUB

>  <Form> (1,111)
Free Base

>  <CAS> (1,111)
1009817-63-3

>  <URL> (1,111)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Difluprednate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,112)
1401

>  <Formula> (1,112)
C27H34F2O7

>  <MolWeight> (1,112)
508.5514664

>  <Cat> (1,112)
S4095

>  <Name> (1,112)
Difluprednate

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
Others

>  <Form> (1,112)
Free Base

>  <CAS> (1,112)
23674-86-4

>  <URL> (1,112)
http://www.selleckchem.com/products/difluprednate.html

$$$$
Diminazene aceturate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,113)
1402

>  <Formula> (1,113)
C22H29N9O6

>  <MolWeight> (1,113)
515.52236

>  <Cat> (1,113)
S4104

>  <Name> (1,113)
Diminazene Aceturate

>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
Others

>  <Form> (1,113)
Aceturate

>  <CAS> (1,113)
908-54-3

>  <URL> (1,113)
http://www.selleckchem.com/products/diminazene-aceturate.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,114)
1404

>  <Formula> (1,114)
C24H28N2O7S2

>  <MolWeight> (1,114)
520.61832

>  <Cat> (1,114)
S4102

>  <Name> (1,114)
Eprosartan Mesylate

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
RAAS

>  <Form> (1,114)
Mesylate

>  <CAS> (1,114)
144143-96-4 

>  <URL> (1,114)
http://www.selleckchem.com/products/eprosartan-mesylate.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/07292114242D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.2709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,115)
1406

>  <Formula> (1,115)
C15H21ClN2O2

>  <MolWeight> (1,115)
296.79244

>  <Cat> (1,115)
S4090

>  <Name> (1,115)
Fenspiride HCl 
Fenspiride HCl

>  <Synonyms> (1,115)
N/A

>  <Target> (1,115)
Phospholipase (e.g. PLA)

>  <Form> (1,115)
Hydrochloride

>  <CAS> (1,115)
5053-08-7, 5053-06-5(free base)

>  <URL> (1,115)
http://www.selleckchem.com/products/Fenspiride-hcl.html

$$$$
flumethasone.cdx
csChFnd80/07292114242D

 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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 10  5  1  0  0  0  0
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  5 25  1  1  0  0  0
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  7 28  1  6  0  0  0
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M  END
>  <Mol_ID> (1,116)
1407

>  <Formula> (1,116)
C22H28F2O5

>  <MolWeight> (1,116)
410.4515264

>  <Cat> (1,116)
S4088

>  <Name> (1,116)
Flumethasone

>  <Synonyms> (1,116)
N/A

>  <Target> (1,116)
Glucocorticoid Receptor

>  <Form> (1,116)
Free Base

>  <CAS> (1,116)
2135-17-3

>  <URL> (1,116)
http://www.selleckchem.com/products/flumethasone.html

$$$$
Halcinonide.cdx
csChFnd80/07292114242D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2047    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,117)
1408

>  <Formula> (1,117)
C24H32ClFO5

>  <MolWeight> (1,117)
454.9592832

>  <Cat> (1,117)
S4098

>  <Name> (1,117)
Halcinonide

>  <Synonyms> (1,117)
N/A

>  <Target> (1,117)
Immunology & Inflammation related

>  <Form> (1,117)
Free Base

>  <CAS> (1,117)
3093-35-4

>  <URL> (1,117)
http://www.selleckchem.com/products/halcinonide.html

$$$$
halobetasol propionate .cdx
csChFnd80/07292114242D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,118)
1409

>  <Formula> (1,118)
C25H31ClF2O5

>  <MolWeight> (1,118)
484.9604464

>  <Cat> (1,118)
S4089

>  <Name> (1,118)
Halobetasol Propionate

>  <Synonyms> (1,118)
N/A

>  <Target> (1,118)
Phospholipase (e.g. PLA)

>  <Form> (1,118)
Free Base

>  <CAS> (1,118)
66852-54-8

>  <URL> (1,118)
http://www.selleckchem.com/products/halobetasol-propionate.html

$$$$
loxapine succinate.cdx
csChFnd80/07292114242D

 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
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    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
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    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
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 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> (1,119)
1413

>  <Formula> (1,119)
C22H24ClN3O5

>  <MolWeight> (1,119)
445.89606

>  <Cat> (1,119)
S4086

>  <Name> (1,119)
Loxapine Succinate

>  <Synonyms> (1,119)
N/A

>  <Target> (1,119)
5-HT Receptor,Dopamine Receptor

>  <Form> (1,119)
Succinate

>  <CAS> (1,119)
27833-64-3

>  <URL> (1,119)
http://www.selleckchem.com/products/loxapine-succinate.html

$$$$
MDBN.cdx
csChFnd80/07292114242D

 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
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    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,120)
1414

>  <Formula> (1,120)
C9H7NO4

>  <MolWeight> (1,120)
193.15618

>  <Cat> (1,120)
S4921

>  <Name> (1,120)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (1,120)
N/A

>  <Target> (1,120)
Tyrosinase,p97,Syk,Src

>  <Form> (1,120)
Free Base

>  <CAS> (1,120)
1485-00-3

>  <URL> (1,120)
http://www.selleckchem.com/products/mdbn.html

$$$$
Vitamin A acetate.cdx
csChFnd80/07292114242D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4549    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3524    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7737    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9816    2.0986    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
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  2  5  1  0  0  0  0
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  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  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
 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
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,121)
1416

>  <Formula> (1,121)
C22H32O2

>  <MolWeight> (1,121)
328.48828

>  <Cat> (1,121)
S4083

>  <Name> (1,121)
Vitamin A Acetate

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
Others

>  <Form> (1,121)
Free Base

>  <CAS> (1,121)
127-47-9

>  <URL> (1,121)
http://www.selleckchem.com/products/vitamin-a-acetate.html

$$$$
Voglibose.cdx
csChFnd80/07292114242D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292    5.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    5.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    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
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
  4 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
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,122)
1417

>  <Formula> (1,122)
C10H21NO7

>  <MolWeight> (1,122)
267.27624

>  <Cat> (1,122)
S4101

>  <Name> (1,122)
Voglibose

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
Others

>  <Form> (1,122)
Free Base

>  <CAS> (1,122)
83480-29-9

>  <URL> (1,122)
http://www.selleckchem.com/products/voglibose.html

$$$$
Benzbromarone .cdx
csChFnd80/07292114242D

 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
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 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> (1,123)
1419

>  <Formula> (1,123)
C17H12Br2O3

>  <MolWeight> (1,123)
424.08338

>  <Cat> (1,123)
S4221

>  <Name> (1,123)
Benzbromarone

>  <Synonyms> (1,123)
N/A

>  <Target> (1,123)
P450 (e.g. CYP17)

>  <Form> (1,123)
Free Base

>  <CAS> (1,123)
3562-84-3

>  <URL> (1,123)
http://www.selleckchem.com/products/benzbromarone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/07292114242D

 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
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    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
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 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,124)
1420

>  <Formula> (1,124)
C27H42ClNO2

>  <MolWeight> (1,124)
448.08088

>  <Cat> (1,124)
S4162

>  <Name> (1,124)
Benzethonium chloride

>  <Synonyms> (1,124)
N/A

>  <Target> (1,124)
AChR

>  <Form> (1,124)
Chloride

>  <CAS> (1,124)
121-54-0

>  <URL> (1,124)
http://www.selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/07292114242D

 12 12  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
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    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    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  7  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
M  END
>  <Mol_ID> (1,125)
1421

>  <Formula> (1,125)
C9H11NO2

>  <MolWeight> (1,125)
165.18914

>  <Cat> (1,125)
S4210

>  <Name> (1,125)
Benzocaine

>  <Synonyms> (1,125)
N/A

>  <Target> (1,125)
Sodium Channel

>  <Form> (1,125)
Free Base

>  <CAS> (1,125)
34584

>  <URL> (1,125)
http://www.selleckchem.com/products/benzocaine.html

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/07292114242D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.1553    8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    7.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321    9.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934    8.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    7.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5911    7.0707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   10.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    6.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    9.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8136   11.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403   11.0771    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.4597    3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  2 24  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
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  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,126)
1423

>  <Formula> (1,126)
C16H17N2NaO4S

>  <MolWeight> (1,126)
356.37195

>  <Cat> (1,126)
S4160

>  <Name> (1,126)
Penicillin G Sodium

>  <Synonyms> (1,126)
N/A

>  <Target> (1,126)
Antifection

>  <Form> (1,126)
Sodium Salt

>  <CAS> (1,126)
69-57-8

>  <URL> (1,126)
http://www.selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
Bezafibrate .cdx
csChFnd80/07292114242D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  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
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 13 14  2  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,127)
1424

>  <Formula> (1,127)
C19H20ClNO4

>  <MolWeight> (1,127)
361.8194

>  <Cat> (1,127)
S4159

>  <Name> (1,127)
Bezafibrate

>  <Synonyms> (1,127)
N/A

>  <Target> (1,127)
PPAR

>  <Form> (1,127)
Free Base

>  <CAS> (1,127)
41859-67-0

>  <URL> (1,127)
http://www.selleckchem.com/products/bezafibrate.html

$$$$
Chromocarb.cdx
csChFnd80/07292114242D

 14 15  0  0  0  0  0  0  0  0999 V2000
    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
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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  8 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,128)
1427

>  <Formula> (1,128)
C10H6O4

>  <MolWeight> (1,128)
190.15224

>  <Cat> (1,128)
S4208

>  <Name> (1,128)
Chromocarb

>  <Synonyms> (1,128)
N/A

>  <Target> (1,128)
Others

>  <Form> (1,128)
Free Base

>  <CAS> (1,128)
4940-39-0

>  <URL> (1,128)
http://www.selleckchem.com/products/chromocarb.html

$$$$
Clofibric acid.cdx
csChFnd80/07292114242D

 14 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    0.0024    0.0000 Cl  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
    6.7706    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
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M  END
>  <Mol_ID> (1,129)
1428

>  <Formula> (1,129)
C10H11ClO3

>  <MolWeight> (1,129)
214.64554

>  <Cat> (1,129)
S4207

>  <Name> (1,129)
Clofibric acid

>  <Synonyms> (1,129)
N/A

>  <Target> (1,129)
PPAR

>  <Form> (1,129)
Free Base

>  <CAS> (1,129)
882-09-7

>  <URL> (1,129)
http://www.selleckchem.com/products/clofibric-acid.html

$$$$
Cysteamine HCl.cdx
csChFnd80/07292114242D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    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
    3.6415    0.0024    0.0000 S   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
    8.5143    0.6732    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
M  END
>  <Mol_ID> (1,130)
1429

>  <Formula> (1,130)
C2H8ClNS

>  <MolWeight> (1,130)
113.60962

>  <Cat> (1,130)
S4206

>  <Name> (1,130)
Cysteamine HCl

>  <Synonyms> (1,130)
N/A

>  <Target> (1,130)
Others

>  <Form> (1,130)
Hydrochloride

>  <CAS> (1,130)
156-57-0

>  <URL> (1,130)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
Erythritol.cdx
csChFnd80/07292114242D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6928    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,131)
1431

>  <Formula> (1,131)
C4H10O4

>  <MolWeight> (1,131)
122.1198

>  <Cat> (1,131)
S4224

>  <Name> (1,131)
Erythritol

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
Others

>  <Form> (1,131)
Free Base

>  <CAS> (1,131)
149-32-6

>  <URL> (1,131)
http://www.selleckchem.com/products/erythritol.html

$$$$
fidaxomicin.cdx
csChFnd80/07292114242D

 74 77  0  0  0  0  0  0  0  0999 V2000
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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (1,132)
1432

>  <Formula> (1,132)
C52H74Cl2O18

>  <MolWeight> (1,132)
1058.03916

>  <Cat> (1,132)
S4227

>  <Name> (1,132)
Fidaxomicin

>  <Synonyms> (1,132)
N/A

>  <Target> (1,132)
DNA/RNA Synthes

>  <Form> (1,132)
Free Base

>  <CAS> (1,132)
873857-62-6

>  <URL> (1,132)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
Liothyronine Sodium.cdx
csChFnd80/07292114242D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0703    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,133)
1435

>  <Formula> (1,133)
C15H11I3NNaO4

>  <MolWeight> (1,133)
672.95532

>  <Cat> (1,133)
S4217

>  <Name> (1,133)
Liothyronine Sodium

>  <Synonyms> (1,133)
N/A

>  <Target> (1,133)
Others

>  <Form> (1,133)
Free Base

>  <CAS> (1,133)
20241

>  <URL> (1,133)
http://www.selleckchem.com/products/liothyronine-sodium.html

$$$$
mevastatin.cdx
csChFnd80/07292114242D

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 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
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 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> (1,134)
1436

>  <Formula> (1,134)
C23H34O5

>  <MolWeight> (1,134)
390.51306

>  <Cat> (1,134)
S4223

>  <Name> (1,134)
Mevastatin

>  <Synonyms> (1,134)
N/A

>  <Target> (1,134)
HMG-CoA Reductase

>  <Form> (1,134)
Free Base

>  <CAS> (1,134)
73573-88-3

>  <URL> (1,134)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/07292114242D

 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> (1,135)
1437

>  <Formula> (1,135)
C11H18ClNO

>  <MolWeight> (1,135)
215.71972

>  <Cat> (1,135)
S4225

>  <Name> (1,135)
Mexiletine HCl

>  <Synonyms> (1,135)
N/A

>  <Target> (1,135)
Sodium Channel

>  <Form> (1,135)
Hydrochloride

>  <CAS> (1,135)
1267397

>  <URL> (1,135)
http://www.selleckchem.com/products/mexiletine-hcl.html

$$$$
Montelukast sodium.cdx
csChFnd80/07292114242D

 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
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   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
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   11.6719    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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   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
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 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
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 22 23  1  0  0  0  0
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 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> (1,136)
1438

>  <Formula> (1,136)
C35H35ClNNaO3S

>  <MolWeight> (1,136)
608.16507

>  <Cat> (1,136)
S4211

>  <Name> (1,136)
Montelukast Sodium

>  <Synonyms> (1,136)
N/A

>  <Target> (1,136)
LTR

>  <Form> (1,136)
Sodium Salt

>  <CAS> (1,136)
151767-02-1

>  <URL> (1,136)
http://www.selleckchem.com/products/montelukast-sodium.html

$$$$
Nithiamide.cdx
csChFnd80/07292114242D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4861    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.7395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    3.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.3967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    2.0113    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1381    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,137)
1439

>  <Formula> (1,137)
C5H5N3O3S

>  <MolWeight> (1,137)
187.1765

>  <Cat> (1,137)
S4232

>  <Name> (1,137)
Nithiamide

>  <Synonyms> (1,137)
N/A

>  <Target> (1,137)
Antifection

>  <Form> (1,137)
Free Base

>  <CAS> (1,137)
140-40-9

>  <URL> (1,137)
http://www.selleckchem.com/products/nithiamide.html

$$$$
Oxaprozin.cdx
csChFnd80/07292114242D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    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  8  1  0  0  0  0
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 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  6 16  2  0  0  0  0
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 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,138)
1440

>  <Formula> (1,138)
C18H15NO3

>  <MolWeight> (1,138)
293.3166

>  <Cat> (1,138)
S4230

>  <Name> (1,138)
Oxaprozin

>  <Synonyms> (1,138)
N/A

>  <Target> (1,138)
COX

>  <Form> (1,138)
Free Base

>  <CAS> (1,138)
21256-18-8

>  <URL> (1,138)
http://www.selleckchem.com/products/oxaprozin.html

$$$$
pheniramine maleate .cdx
csChFnd80/07292114242D

 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
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   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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  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
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 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> (1,139)
1442

>  <Formula> (1,139)
C20H24N2O4

>  <MolWeight> (1,139)
356.41556

>  <Cat> (1,139)
S4045

>  <Name> (1,139)
Pheniramine Maleate

>  <Synonyms> (1,139)
N/A

>  <Target> (1,139)
Histamine Receptor

>  <Form> (1,139)
Maleate

>  <CAS> (1,139)
132-20-7

>  <URL> (1,139)
http://www.selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/07292114242D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    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  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,140)
1443

>  <Formula> (1,140)
C11H17ClN2O2

>  <MolWeight> (1,140)
244.71788

>  <Cat> (1,140)
S4231

>  <Name> (1,140)
Pilocarpine HCl

>  <Synonyms> (1,140)
N/A

>  <Target> (1,140)
AChR

>  <Form> (1,140)
Hydrochloride

>  <CAS> (1,140)
54-71-7

>  <URL> (1,140)
http://www.selleckchem.com/products/pilocarpine-hcl.html

$$$$
Flopropione.cdx
csChFnd80/07292114242D

 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> (1,141)
1449

>  <Formula> (1,141)
C9H10O4

>  <MolWeight> (1,141)
182.1733

>  <Cat> (1,141)
S4249

>  <Name> (1,141)
Flopropione

>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
5-HT Receptor

>  <Form> (1,141)
Free Base

>  <CAS> (1,141)
2295-58-1

>  <URL> (1,141)
http://www.selleckchem.com/products/flopropione.html

$$$$
S4246.cdx
csChFnd80/07292114242D

 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> (1,142)
1450

>  <Formula> (1,142)
C9H12ClNR

>  <MolWeight> (1,142)
169.65128

>  <Cat> (1,142)
S4246

>  <Name> (1,142)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
MAO

>  <Form> (1,142)
Hydrochloride

>  <CAS> (1,142)
4548-34-9

>  <URL> (1,142)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/07292114242D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    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
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,143)
1451

>  <Formula> (1,143)
C11H12N4O3S

>  <MolWeight> (1,143)
280.30298

>  <Cat> (1,143)
S4250

>  <Name> (1,143)
Sulfamethoxypyridazine

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
Antifection

>  <Form> (1,143)
Free Base

>  <CAS> (1,143)
80-35-3

>  <URL> (1,143)
http://www.selleckchem.com/products/sulfamethoxypyridazine.html

$$$$
Mechlorethamine HCl.cdx
csChFnd80/07292114242D

  9  7  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    0.5795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,144)
1453

>  <Formula> (1,144)
C5H12Cl3N

>  <MolWeight> (1,144)
192.51448

>  <Cat> (1,144)
S4252

>  <Name> (1,144)
Mechlorethamine HCl

>  <Synonyms> (1,144)
N/A

>  <Target> (1,144)
DNA/RNA Synthesis

>  <Form> (1,144)
Hydrochloride

>  <CAS> (1,144)
55-86-7

>  <URL> (1,144)
http://www.selleckchem.com/products/mechlorethamine-hcl.html

$$$$
Epinastine HCl.cdx
csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,145)
1454

>  <Formula> (1,145)
C16H16ClN3

>  <MolWeight> (1,145)
285.77134

>  <Cat> (1,145)
S4253

>  <Name> (1,145)
Epinastine HCl

>  <Synonyms> (1,145)
N/A

>  <Target> (1,145)
Histamine Receptor

>  <Form> (1,145)
Hydrochloride

>  <CAS> (1,145)
108929-04-0

>  <URL> (1,145)
http://www.selleckchem.com/products/epinastine-hcl.html

$$$$
HA14-1.cdx
csChFnd80/07292114242D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    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
    3.6458    5.6073    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
    4.8624    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0791    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6500    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    2.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 13 17  2  0  0  0  0
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 18 19  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,146)
1455

>  <Formula> (1,146)
C17H17BrN2O5

>  <MolWeight> (1,146)
409.23128

>  <Cat> (1,146)
S1071

>  <Name> (1,146)
HA14-1

>  <Synonyms> (1,146)
HA141

>  <Target> (1,146)
Bcl-2

>  <Form> (1,146)
Free Base

>  <CAS> (1,146)
65673-63-4

>  <URL> (1,146)
http://www.selleckchem.com/products/HA14-1.html

$$$$
Latrepirdine.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,147)
1456

>  <Formula> (1,147)
C21H27Cl2N3

>  <MolWeight> (1,147)
392.36518

>  <Cat> (1,147)
S1245

>  <Name> (1,147)
Latrepirdine 2HCl

>  <Synonyms> (1,147)
Dimebolin

>  <Target> (1,147)
GluR

>  <Form> (1,147)
Dihydrochloride

>  <CAS> (1,147)
97657-92-6

>  <URL> (1,147)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,148)
1457

>  <Formula> (1,148)
C32H38N2O5

>  <MolWeight> (1,148)
530.65452

>  <Cat> (1,148)
S2167

>  <Name> (1,148)
Bazedoxifene Acetate

>  <Synonyms> (1,148)
N/A

>  <Target> (1,148)
Estrogen/progestogen Receptor

>  <Form> (1,148)
Acetate

>  <CAS> (1,148)
198481-33-3

>  <URL> (1,148)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
Aloe-emodin.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,149)
1458

>  <Formula> (1,149)
C15H10O5

>  <MolWeight> (1,149)
270.2369

>  <Cat> (1,149)
S2259

>  <Name> (1,149)
Aloe-emodin

>  <Synonyms> (1,149)
N/A

>  <Target> (1,149)
Antifection

>  <Form> (1,149)
Free Base

>  <CAS> (1,149)
481-72-1

>  <URL> (1,149)
http://www.selleckchem.com/products/Aloe-emodin.html

$$$$
Daidzin.cdx
csChFnd80/07292114242D

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1459

>  <Formula> (1,150)
C21H20O9

>  <MolWeight> (1,150)
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>  <Cat> (1,150)
S2289

>  <Name> (1,150)
Daidzin

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
Others

>  <Form> (1,150)
Free Base

>  <CAS> (1,150)
552-66-9

>  <URL> (1,150)
http://www.selleckchem.com/products/Daidzin.html

$$$$
VX-745.cdx
csChFnd80/07292114242D

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VX-745

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p38 MAPK 

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209410-46-8

>  <URL> (1,151)
http://www.selleckchem.com/products/VX-745.html

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untitled.cdx
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1463

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C13H16N6O4

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S1117

>  <Name> (1,152)
Triciribine

>  <Synonyms> (1,152)
N/A

>  <Target> (1,152)
Akt

>  <Form> (1,152)
Free Base

>  <CAS> (1,152)
35943-35-2

>  <URL> (1,152)
http://www.selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/07292114242D

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1464

>  <Formula> (1,153)
C23H32Cl3N3O

>  <MolWeight> (1,153)
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>  <Cat> (1,153)
S4255

>  <Name> (1,153)
Quinacrine 2HCl

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
Phospholipase (e.g. PLA)

>  <Form> (1,153)
Dihydrochloride

>  <CAS> (1,153)
25329

>  <URL> (1,153)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,154)
1465

>  <Formula> (1,154)
C8H7NO2S

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S2930

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Pifithrin-¦Ì

>  <Synonyms> (1,154)
NSC 303580, PFT¦Ì

>  <Target> (1,154)
p53

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Free Base

>  <CAS> (1,154)
64984-31-2

>  <URL> (1,154)
http://www.selleckchem.com/products/pifithrin-u.html

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(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,155)
1467

>  <Formula> (1,155)
C15H13FO2

>  <MolWeight> (1,155)
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COX

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Free Base

>  <CAS> (1,155)
51543-39-6

>  <URL> (1,155)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/07292114242D

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Chlorpheniramine Maleate

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Piriton

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Histamine Receptor

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Maleate

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113-92-8

>  <URL> (1,156)
http://www.selleckchem.com/products/Chlorpheniramine-maleate.html

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Idoxuridine.cdx
csChFnd80/07292114242D

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Idoxuridin

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N/A

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Antifection

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Free Base

>  <CAS> (1,157)
54-42-2

>  <URL> (1,157)
http://www.selleckchem.com/products/idoxuridine.html

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Mitotane.cdx
csChFnd80/07292114242D

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C14H10Cl4

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320.0412

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S1732

>  <Name> (1,158)
Mitotane

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Lysodren, Mitotan

>  <Target> (1,158)
Others

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Free Base

>  <CAS> (1,158)
53-19-0

>  <URL> (1,158)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

$$$$
Rifabutin.cdx
csChFnd80/07292114242D

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1475

>  <Formula> (1,159)
C46H62N4O11

>  <MolWeight> (1,159)
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>  <Cat> (1,159)
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>  <Name> (1,159)
Rifabutin

>  <Synonyms> (1,159)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (1,159)
Antifection

>  <Form> (1,159)
Free Base

>  <CAS> (1,159)
72559-06-9

>  <URL> (1,159)
http://www.selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifampin.cdx
csChFnd80/07292114242D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,160)
1476

>  <Formula> (1,160)
C43H58N4O12

>  <MolWeight> (1,160)
822.94022

>  <Cat> (1,160)
S1764

>  <Name> (1,160)
Rifampin

>  <Synonyms> (1,160)
Rifampicin

>  <Target> (1,160)
DNA/RNA Synthesis

>  <Form> (1,160)
Free Base

>  <CAS> (1,160)
13292-46-1

>  <URL> (1,160)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/07292114242D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,161)
1477

>  <Formula> (1,161)
C47H64N4O12

>  <MolWeight> (1,161)
877.03066

>  <Cat> (1,161)
S1760

>  <Name> (1,161)
Rifapentine

>  <Synonyms> (1,161)
Cyclopentylrifampicin

>  <Target> (1,161)
DNA/RNA Synthesis

>  <Form> (1,161)
Free Base

>  <CAS> (1,161)
61379-65-5

>  <URL> (1,161)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/07292114242D

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 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  6  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
  5 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
  2 27  2  0  0  0  0
  8 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,162)
1478

>  <Formula> (1,162)
C24H32O4S

>  <MolWeight> (1,162)
416.57348

>  <Cat> (1,162)
S4054

>  <Name> (1,162)
spironolactone

>  <Synonyms> (1,162)
N/A

>  <Target> (1,162)
Androgen Receptor

>  <Form> (1,162)
Free Base

>  <CAS> (1,162)
19000

>  <URL> (1,162)
http://www.selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/07292114242D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,163)
1479

>  <Formula> (1,163)
C15H12O7

>  <MolWeight> (1,163)
304.25158

>  <Cat> (1,163)
S2366

>  <Name> (1,163)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (1,163)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (1,163)
VEGFR

>  <Form> (1,163)
Free Base

>  <CAS> (1,163)
480-18-2

>  <URL> (1,163)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Alizapride hydrochloride.cdx
csChFnd80/07292114242D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.5485    2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929    2.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    4.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7295    3.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    4.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    6.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    4.0408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9598    4.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    5.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    6.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    6.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,164)
1481

>  <Formula> (1,164)
C16H22ClN5O2

>  <MolWeight> (1,164)
351.83118

>  <Cat> (1,164)
S4257

>  <Name> (1,164)
Alizapride hydrochloride

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
Dopamine Receptor

>  <Form> (1,164)
hydrochloride

>  <CAS> (1,164)
59338-87-3

>  <URL> (1,164)
http://www.selleckchem.com/products/alizapride-hcl.html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/07292114242D

 27 28  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 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
    7.4210    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6240    2.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4115    4.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0488    3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    2.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  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
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 10 17  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  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
 19 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,165)
1482

>  <Formula> (1,165)
C15H16BrN5O6

>  <MolWeight> (1,165)
442.22144

>  <Cat> (1,165)
S4266

>  <Name> (1,165)
Brimonidine Tartrate

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
Adrenergic Receptor

>  <Form> (1,165)
Tartrate

>  <CAS> (1,165)
70359-46-5

>  <URL> (1,165)
http://www.selleckchem.com/products/brimonidine-tartrate.html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/07292114242D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8071    5.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0439    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6745    7.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 22 17  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,166)
1483

>  <Formula> (1,166)
C21H32ClN5O2

>  <MolWeight> (1,166)
421.96408

>  <Cat> (1,166)
S4256

>  <Name> (1,166)
Buspirone hydrochloride

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
5-HT Receptor

>  <Form> (1,166)
Hydrochloride

>  <CAS> (1,166)
33386-08-2

>  <URL> (1,166)
http://www.selleckchem.com/products/buspirone-hcl.html

$$$$
Diacerein.cdx
csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,167)
1484

>  <Formula> (1,167)
C19H12O8

>  <MolWeight> (1,167)
368.29378

>  <Cat> (1,167)
S4267

>  <Name> (1,167)
Diacerein

>  <Synonyms> (1,167)
N/A

>  <Target> (1,167)
IL Receptor

>  <Form> (1,167)
Free Base

>  <CAS> (1,167)
13739-02-1

>  <URL> (1,167)
http://www.selleckchem.com/products/diacerein.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/07292114242D

 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
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   13.3242   10.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4828    6.8100    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
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,168)
1485

>  <Formula> (1,168)
C25H32F3N3O4

>  <MolWeight> (1,168)
495.5344896

>  <Cat> (1,168)
S1613

>  <Name> (1,168)
Silodosin

>  <Synonyms> (1,168)
N/A

>  <Target> (1,168)
Adrenergic Recepto

>  <Form> (1,168)
Free Base

>  <CAS> (1,168)
160970-54-7

>  <URL> (1,168)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Efaproxiral sodium.cdx
csChFnd80/07292114242D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 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    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    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
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M  END
>  <Mol_ID> (1,169)
1487

>  <Formula> (1,169)
C20H22NNaO4

>  <MolWeight> (1,169)
363.38275

>  <Cat> (1,169)
S4263

>  <Name> (1,169)
Efaproxiral sodium

>  <Synonyms> (1,169)
N/A

>  <Target> (1,169)
Others

>  <Form> (1,169)
Sodium salt

>  <CAS> (1,169)
170787-99-2

>  <URL> (1,169)
http://www.selleckchem.com/products/efaproxiral-sodium.html

$$$$
Flufenamic acid.cdx
csChFnd80/07292114242D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,170)
1489

>  <Formula> (1,170)
C14H10F3NO2

>  <MolWeight> (1,170)
281.2299096

>  <Cat> (1,170)
S4268

>  <Name> (1,170)
Flufenamic acid

>  <Synonyms> (1,170)
N/A

>  <Target> (1,170)
COX

>  <Form> (1,170)
Free Base

>  <CAS> (1,170)
530-78-9

>  <URL> (1,170)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Nicaraven.cdx
csChFnd80/07292114242D

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    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
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M  END
>  <Mol_ID> (1,171)
1491

>  <Formula> (1,171)
C15H16N4O2

>  <MolWeight> (1,171)
284.31314

>  <Cat> (1,171)
S4265

>  <Name> (1,171)
Nicaraven

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Others

>  <Form> (1,171)
Free Base

>  <CAS> (1,171)
79455-30-4

>  <URL> (1,171)
http://www.selleckchem.com/products/nicaraven.html

$$$$
Tamibarotene.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,172)
1492

>  <Formula> (1,172)
C22H25NO3

>  <MolWeight> (1,172)
351.4388

>  <Cat> (1,172)
S4260

>  <Name> (1,172)
Tamibarotene

>  <Synonyms> (1,172)
N/A

>  <Target> (1,172)
Retinoid Receptor

>  <Form> (1,172)
Free Base

>  <CAS> (1,172)
94497-51-5

>  <URL> (1,172)
http://www.selleckchem.com/products/tamibarotene.html

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,173)
1493

>  <Formula> (1,173)
C26H28ClN5O2

>  <MolWeight> (1,173)
477.98582

>  <Cat> (1,173)
S4259

>  <Name> (1,173)
Vilazodone Hydrochloride

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
Others

>  <Form> (1,173)
Hydrochloride

>  <CAS> (1,173)
163521-08-2

>  <URL> (1,173)
http://www.selleckchem.com/products/vilazodone-hcl.html

$$$$
TTNPB.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,174)
1495

>  <Formula> (1,174)
C24H28O2

>  <MolWeight> (1,174)
348.47792

>  <Cat> (1,174)
S4627

>  <Name> (1,174)
TTNPB

>  <Synonyms> (1,174)
Ro 13-7410

>  <Target> (1,174)
Retinoid Receptor

>  <Form> (1,174)
Free Base

>  <CAS> (1,174)
71441-28-6

>  <URL> (1,174)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
LX1606.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,175)
1497

>  <Formula> (1,175)
C36H35ClF3N7O6

>  <MolWeight> (1,175)
754.1546096

>  <Cat> (1,175)
S2173

>  <Name> (1,175)
LX1606 hippurate

>  <Synonyms> (1,175)
Telotristat Etiprate

>  <Target> (1,175)
Hydroxylase

>  <Form> (1,175)
Hippuric acid

>  <CAS> (1,175)
11137608-69-5

>  <URL> (1,175)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,176)
1498

>  <Formula> (1,176)
C53H66N4O20

>  <MolWeight> (1,176)
1079.10594

>  <Cat> (1,176)
S4269

>  <Name> (1,176)
Vinorelbine Tartrate

>  <Synonyms> (1,176)
N/A

>  <Target> (1,176)
Microtubule Associated

>  <Form> (1,176)
Tartrate

>  <CAS> (1,176)
125317-39-7

>  <URL> (1,176)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,177)
1499

>  <Formula> (1,177)
C25H35ClN4O2S

>  <MolWeight> (1,177)
491.089

>  <Cat> (1,177)
S4900

>  <Name> (1,177)
Tenovin-6

>  <Synonyms> (1,177)
N/A

>  <Target> (1,177)
p53,Sirtuin

>  <Form> (1,177)
Free Base

>  <CAS> (1,177)
1011557-82-6

>  <URL> (1,177)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Almorexant HCl.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,178)
1500

>  <Formula> (1,178)
C29H32ClF3N2O3

>  <MolWeight> (1,178)
549.0241896

>  <Cat> (1,178)
S2160

>  <Name> (1,178)
Almorexant HCl

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
OX Receptor

>  <Form> (1,178)
Hydrochloride

>  <CAS> (1,178)
913358-93-7

>  <URL> (1,178)
http://www.selleckchem.com/products/almorexant-hcl.html

$$$$
Oxiracetam.cdx
csChFnd80/07292114242D

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  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,179)
1501

>  <Formula> (1,179)
C6H10N2O3

>  <MolWeight> (1,179)
158.1552

>  <Cat> (1,179)
S4270

>  <Name> (1,179)
Oxiracetam

>  <Synonyms> (1,179)
ISF 2522

>  <Target> (1,179)
GABA Receptor

>  <Form> (1,179)
Free Base

>  <CAS> (1,179)
62613-82-5

>  <URL> (1,179)
http://www.selleckchem.com/products/oxiracetam.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,180)
1502

>  <Formula> (1,180)
C46H58N4O14S

>  <MolWeight> (1,180)
923.03612

>  <Cat> (1,180)
S1241

>  <Name> (1,180)
Vincristine Sulfate

>  <Synonyms> (1,180)
Leurocristine

>  <Target> (1,180)
Microtubule Associ

>  <Form> (1,180)
Free Base

>  <CAS> (1,180)
2068-78-2

>  <URL> (1,180)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Tenatoprazole.cdx
csChFnd80/07292114242D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,181)
1503

>  <Formula> (1,181)
C16H18N4O3S

>  <MolWeight> (1,181)
346.40412

>  <Cat> (1,181)
S4212

>  <Name> (1,181)
Tenatoprazole

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
Proton Pump

>  <Form> (1,181)
Free Base

>  <CAS> (1,181)
113712-98-4

>  <URL> (1,181)
http://www.selleckchem.com/products/tenatoprazole.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/07292114242D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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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
  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
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 10 20  2  0  0  0  0
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 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> (1,182)
1504

>  <Formula> (1,182)
C19H20F3IN2O5S

>  <MolWeight> (1,182)
572.3371796

>  <Cat> (1,182)
S1089

>  <Name> (1,182)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (1,182)
BAY 869766

>  <Target> (1,182)
MEK

>  <Form> (1,182)
Free Base

>  <CAS> (1,182)
923032-37-5

>  <URL> (1,182)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/07292114242D

 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
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   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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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
  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
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 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> (1,183)
1505

>  <Formula> (1,183)
C12H17Cl2NO3

>  <MolWeight> (1,183)
294.17428

>  <Cat> (1,183)
S4280

>  <Name> (1,183)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
Transferase

>  <Form> (1,183)
Hydrochloride

>  <CAS> (1,183)
3685-84-5

>  <URL> (1,183)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Ospemifene.cdx
csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  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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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 15  1  0  0  0  0
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 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 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,184)
1506

>  <Formula> (1,184)
C24H23ClO2

>  <MolWeight> (1,184)
378.89122

>  <Cat> (1,184)
S4285

>  <Name> (1,184)
Ospemifene

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
Estrogen/progestogen Receptor

>  <Form> (1,184)
Free Base

>  <CAS> (1,184)
128607-22-7

>  <URL> (1,184)
http://www.selleckchem.com/products/ospemifene.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/07292114242D

 47 49  0  0  0  0  0  0  0  0999 V2000
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  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
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 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (1,185)
1507

>  <Formula> (1,185)
C33H49N3O7S2

>  <MolWeight> (1,185)
663.88806

>  <Cat> (1,185)
S4282

>  <Name> (1,185)
Nelfinavir Mesylate

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
HIV Protease

>  <Form> (1,185)
Mesylate

>  <CAS> (1,185)
159989-65-8

>  <URL> (1,185)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/07292114242D

 22 22  0  0  0  0  0  0  0  0999 V2000
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,186)
1509

>  <Formula> (1,186)
C16H25ClN2O3

>  <MolWeight> (1,186)
328.8343

>  <Cat> (1,186)
S4278

>  <Name> (1,186)
Carteolol HCl

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
Adrenergic Receptor

>  <Form> (1,186)
Hydrochloride

>  <CAS> (1,186)
51781-21-6

>  <URL> (1,186)
http://www.selleckchem.com/products/carteolol-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/07292114242D

 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> (1,187)
1511

>  <Formula> (1,187)
C20H22ClN

>  <MolWeight> (1,187)
311.84838

>  <Cat> (1,187)
S4283

>  <Name> (1,187)
Cyclobenzaprine HCl

>  <Synonyms> (1,187)
N/A

>  <Target> (1,187)
5-HT Receptor

>  <Form> (1,187)
Hydrochloride

>  <CAS> (1,187)
6202-23-9

>  <URL> (1,187)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Chloroambucil.cdx
csChFnd80/07292114242D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,188)
1513

>  <Formula> (1,188)
C14H19Cl2NO2

>  <MolWeight> (1,188)
304.21216

>  <Cat> (1,188)
S4288

>  <Name> (1,188)
Chloroambucil

>  <Synonyms> (1,188)
Chlorambucil

>  <Target> (1,188)
DNA/RNA Synthesis

>  <Form> (1,188)
Free Base

>  <CAS> (1,188)
305-03-3

>  <URL> (1,188)
http://www.selleckchem.com/products/chloroambucil.html

$$$$
Bambuterol HCl.cdx
csChFnd80/07292114242D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,189)
1514

>  <Formula> (1,189)
C18H30ClN3O5

>  <MolWeight> (1,189)
403.9009

>  <Cat> (1,189)
S4277

>  <Name> (1,189)
Bambuterol HCl

>  <Synonyms> (1,189)
N/A

>  <Target> (1,189)
Adrenergic Receptor

>  <Form> (1,189)
Hydrochloride

>  <CAS> (1,189)
81732-46-9

>  <URL> (1,189)
http://www.selleckchem.com/products/bambuterol-hci.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/07292114242D

 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> (1,190)
1516

>  <Formula> (1,190)
C14H23Cl2N3O2

>  <MolWeight> (1,190)
336.25732

>  <Cat> (1,190)
S4289

>  <Name> (1,190)
MetoclopraMide HCl

>  <Synonyms> (1,190)
N/A

>  <Target> (1,190)
Dopamine Receptor

>  <Form> (1,190)
Hydrochloride

>  <CAS> (1,190)
7232-21-5

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

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/07292114242D

 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
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 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,191)
1518

>  <Formula> (1,191)
C21H28ClNO

>  <MolWeight> (1,191)
345.90612

>  <Cat> (1,191)
S4292

>  <Name> (1,191)
Diphenidol HCl

>  <Synonyms> (1,191)
N/A

>  <Target> (1,191)
AChR

>  <Form> (1,191)
Hydrochloride

>  <CAS> (1,191)
3254-89-5

>  <URL> (1,191)
http://www.selleckchem.com/products/diphenidol-hcl.html

$$$$
Dicoumarol.cdx
csChFnd80/07292114242D

 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
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    3.6373    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8511    4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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  4  7  1  0  0  0  0
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 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
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 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> (1,192)
1520

>  <Formula> (1,192)
C19H12O6

>  <MolWeight> (1,192)
336.29498

>  <Cat> (1,192)
S4299

>  <Name> (1,192)
Dicoumarol

>  <Synonyms> (1,192)
Dicumarol

>  <Target> (1,192)
Others

>  <Form> (1,192)
Free Base

>  <CAS> (1,192)
66-76-2

>  <URL> (1,192)
http://www.selleckchem.com/products/dicoumarol.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/07292114242D

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    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
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    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
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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> (1,193)
1521

>  <Formula> (1,193)
C13H22ClN3O

>  <MolWeight> (1,193)
271.78628

>  <Cat> (1,193)
S4294

>  <Name> (1,193)
Procainamide HCl

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
Sodium Channel

>  <Form> (1,193)
Hydrochloride

>  <CAS> (1,193)
614-39-1

>  <URL> (1,193)
http://www.selleckchem.com/products/procainamide-hcl.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/07292114242D

 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
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   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
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    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
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   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,194)
1522

>  <Formula> (1,194)
C19H25ClN2O3

>  <MolWeight> (1,194)
364.8664

>  <Cat> (1,194)
S4291

>  <Name> (1,194)
Labetalol HCl

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
Adrenergic Receptor

>  <Form> (1,194)
Hydrochloride

>  <CAS> (1,194)
32780-64-6

>  <URL> (1,194)
http://www.selleckchem.com/products/labetalol-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/07292114242D

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    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
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    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
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    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
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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
 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> (1,195)
1523

>  <Formula> (1,195)
C14H10Cl2NNaO2

>  <MolWeight> (1,195)
318.13047

>  <Cat> (1,195)
S4295

>  <Name> (1,195)
Meclofenamate sodium

>  <Synonyms> (1,195)
N/A

>  <Target> (1,195)
COX

>  <Form> (1,195)
Sodium Salt

>  <CAS> (1,195)
6385-02-0

>  <URL> (1,195)
http://www.selleckchem.com/products/meclofenamate-sodium.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/07292114242D

 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
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    1.2124    9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   18.1950   11.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,196)
1525

>  <Formula> (1,196)
C64H110N6O16

>  <MolWeight> (1,196)
1219.5888

>  <Cat> (1,196)
S2199

>  <Name> (1,196)
Aliskiren Hemifumarate

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
RAAS

>  <Form> (1,196)
fumarate salt

>  <CAS> (1,196)
173334-58-2

>  <URL> (1,196)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Bepotastine besilate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,197)
1526

>  <Formula> (1,197)
C27H31ClN2O6S

>  <MolWeight> (1,197)
547.06284

>  <Cat> (1,197)
S3037

>  <Name> (1,197)
Bepotastine Besilate

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
Histamine Receptor

>  <Form> (1,197)
Besilate salt

>  <CAS> (1,197)
190786-44-8

>  <URL> (1,197)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,198)
1527

>  <Formula> (1,198)
C24H25ClFN5O3

>  <MolWeight> (1,198)
485.9384032

>  <Cat> (1,198)
S1011

>  <Name> (1,198)
Afatinib (BIBW2992)

>  <Synonyms> (1,198)
N/A

>  <Target> (1,198)
EGFR

>  <Form> (1,198)
Free Base

>  <CAS> (1,198)
439081-18-2

>  <URL> (1,198)
http://www.selleckchem.com/products/BIBW2992.html

$$$$
Daptomycin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,199)
1528

>  <Formula> (1,199)
C72H101N17O26

>  <MolWeight> (1,199)
1620.67064

>  <Cat> (1,199)
S1373

>  <Name> (1,199)
Daptomycin

>  <Synonyms> (1,199)
LY146032

>  <Target> (1,199)
Others

>  <Form> (1,199)
Free Base

>  <CAS> (1,199)
103060-53-3

>  <URL> (1,199)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/07292114242D

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 26 21  1  0  0  0  0
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  9 28  1  1  0  0  0
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 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,200)
1532

>  <Formula> (1,200)
C22H26ClF2NO4

>  <MolWeight> (1,200)
441.8959464

>  <Cat> (1,200)
S1549

>  <Name> (1,200)
Nebivolol HCl

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
Adrenergic Receptor

>  <Form> (1,200)
Hydrochloride

>  <CAS> (1,200)
152520-56-4

>  <URL> (1,200)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,201)
1534

>  <Formula> (1,201)
C44H69NO12

>  <MolWeight> (1,201)
804.01816

>  <Cat> (1,201)
S5003

>  <Name> (1,201)
Tacrolimus (FK506)

>  <Synonyms> (1,201)
FR900506

>  <Target> (1,201)
mTOR

>  <Form> (1,201)
Free Base

>  <CAS> (1,201)
104987-11-3

>  <URL> (1,201)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/07292114242D

 67 68  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,202)
1535

>  <Formula> (1,202)
C44H54CaF2N6O12S2

>  <MolWeight> (1,202)
1001.1373664

>  <Cat> (1,202)
S2169

>  <Name> (1,202)
Rosuvastatin Calcium

>  <Synonyms> (1,202)
ZD4522

>  <Target> (1,202)
HMG-CoA Reductase

>  <Form> (1,202)
Calcium salt

>  <CAS> (1,202)
147098-20-2

>  <URL> (1,202)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/07292114242D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,203)
1536

>  <Formula> (1,203)
C17H18N6

>  <MolWeight> (1,203)
306.36502

>  <Cat> (1,203)
S1378

>  <Name> (1,203)
Ruxolitinib (INCB018424)

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
JAK

>  <Form> (1,203)
Free Base

>  <CAS> (1,203)
941678-49-5

>  <URL> (1,203)
http://www.selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,204)
1537

>  <Formula> (1,204)
C56H87NO16

>  <MolWeight> (1,204)
1030.28708

>  <Cat> (1,204)
S1044

>  <Name> (1,204)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (1,204)
N/A

>  <Target> (1,204)
mTOR

>  <Form> (1,204)
Free Base

>  <CAS> (1,204)
162635-04-3

>  <URL> (1,204)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,205)
1538

>  <Formula> (1,205)
C26H44O9

>  <MolWeight> (1,205)
500.62216

>  <Cat> (1,205)
S4297

>  <Name> (1,205)
Mupirocin

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
DNA/RNA Synthesis

>  <Form> (1,205)
Free Base

>  <CAS> (1,205)
12650-69-0

>  <URL> (1,205)
http://www.selleckchem.com/products/mupirocin.html

$$$$
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>  <Name> (1,206)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
FLT3

>  <Form> (1,206)
Free Base

>  <CAS> (1,206)
1291074-87-7

>  <URL> (1,206)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

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>  <Cat> (1,207)
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>  <Name> (1,207)
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>  <Synonyms> (1,207)
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>  <Target> (1,207)
5-HT Receptor

>  <Form> (1,207)
Maleate

>  <CAS> (1,207)
1092679-51-0

>  <URL> (1,207)
http://www.selleckchem.com/products/way-100635.html

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N/A 

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c-Met, ALK

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>  <CAS> (1,208)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (1,208)
http://www.selleckchem.com/products/PF-2341066.html

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>  <Mol_ID> (1,209)
1550

>  <Formula> (1,209)
C29H36N6O6

>  <MolWeight> (1,209)
564.63274

>  <Cat> (1,209)
S2229

>  <Name> (1,209)
Eltrombopag olamine

>  <Synonyms> (1,209)
SB-497115-GR, SB497115

>  <Target> (1,209)
Thrombin

>  <Form> (1,209)
diolamine

>  <CAS> (1,209)
496775-62-3

>  <URL> (1,209)
http://www.selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,210)
1551

>  <Formula> (1,210)
C25H22N4O4

>  <MolWeight> (1,210)
442.46658

>  <Cat> (1,210)
S4502

>  <Name> (1,210)
Eltrombopag

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
Thrombin

>  <Form> (1,210)
Free Base

>  <CAS> (1,210)
496775-61-2

>  <URL> (1,210)
http://www.selleckchem.com/products/eltrombopag.html

$$$$
S3027.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,211)
1553

>  <Formula> (1,211)
C30H30CaO8

>  <MolWeight> (1,211)
558.6324

>  <Cat> (1,211)
S3027

>  <Name> (1,211)
Fenoprofen calcium hydrate

>  <Synonyms> (1,211)
N/A

>  <Target> (1,211)
Immunology & Inflammation related

>  <Form> (1,211)
Calcium dihydrate salt

>  <CAS> (1,211)
71720-56-4

>  <URL> (1,211)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
S4059.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,212)
1554

>  <Formula> (1,212)
C5FeN6Na2O

>  <MolWeight> (1,212)
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>  <Cat> (1,212)
S4059

>  <Name> (1,212)
Sodium Nitroprusside

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
Others

>  <Form> (1,212)
Fe complex

>  <CAS> (1,212)
14402-89-2

>  <URL> (1,212)
http://www.selleckchem.com/products/sodium-nitroprusside.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,213)
1557

>  <Formula> (1,213)
C32H34O10

>  <MolWeight> (1,213)
578.60636

>  <Cat> (1,213)
S2303

>  <Name> (1,213)
gossypol-Acetic acid

>  <Synonyms> (1,213)
Pogosin, AT101

>  <Target> (1,213)
Dehydrogenase

>  <Form> (1,213)
Acetate

>  <CAS> (1,213)
12542-36-8

>  <URL> (1,213)
http://www.selleckchem.com/products/Gossypol.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,214)
1558

>  <Formula> (1,214)
C21H28Cl2N6O2

>  <MolWeight> (1,214)
467.39202

>  <Cat> (1,214)
S1096

>  <Name> (1,214)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
HDAC

>  <Form> (1,214)
Dihydrochloride

>  <CAS> (1,214)
875320-31-3

>  <URL> (1,214)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,215)
1559

>  <Formula> (1,215)
C27H27FN8O3

>  <MolWeight> (1,215)
530.5534832

>  <Cat> (1,215)
S1056

>  <Name> (1,215)
AC480 (BMS-599626)

>  <Synonyms> (1,215)
N/A

>  <Target> (1,215)
HER2

>  <Form> (1,215)
Free Base

>  <CAS> (1,215)
714971-09-2

>  <URL> (1,215)
http://www.selleckchem.com/products/BMS-599626.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,216)
1560

>  <Formula> (1,216)
C5H6N4OS

>  <MolWeight> (1,216)
170.19234

>  <Cat> (1,216)
S4504

>  <Name> (1,216)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
DNA/RNA Synthesis

>  <Form> (1,216)
Monohydrate

>  <CAS> (1,216)
6112-76-1

>  <URL> (1,216)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
S1263.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,217)
1561

>  <Formula> (1,217)
C22H18Cl2N8

>  <MolWeight> (1,217)
465.33792

>  <Cat> (1,217)
S1263

>  <Name> (1,217)
CHIR-99021 (CT99021)

>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
GSK-3

>  <Form> (1,217)
Free Base

>  <CAS> (1,217)
252917-06-9

>  <URL> (1,217)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,218)
1562

>  <Formula> (1,218)
C21H20ClNO5

>  <MolWeight> (1,218)
401.8402

>  <Cat> (1,218)
S1230

>  <Name> (1,218)
Flavopiridol (Alvocidib)

>  <Synonyms> (1,218)
NSC 649890 HCl,HMR-1275

>  <Target> (1,218)
CDK

>  <Form> (1,218)
Free Base

>  <CAS> (1,218)
146426-40-6

>  <URL> (1,218)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,219)
1563

>  <Formula> (1,219)
C32H37NO8

>  <MolWeight> (1,219)
563.63808

>  <Cat> (1,219)
S1238

>  <Name> (1,219)
Tamoxifen

>  <Synonyms> (1,219)
10540-29-1

>  <Target> (1,219)
Estrogen/progestogen Receptor

>  <Form> (1,219)
Free Base

>  <CAS> (1,219)
ICI 46474

>  <URL> (1,219)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,220)
1564

>  <Formula> (1,220)
C46H60N4O13S

>  <MolWeight> (1,220)
909.0526

>  <Cat> (1,220)
S4505

>  <Name> (1,220)
Vinblastine sulfate

>  <Synonyms> (1,220)
NSC49842

>  <Target> (1,220)
Microtubule Associated

>  <Form> (1,220)
Free Base

>  <CAS> (1,220)
143-67-9

>  <URL> (1,220)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/07292114242D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,221)
1565

>  <Formula> (1,221)
C4H6N4O3S2

>  <MolWeight> (1,221)
222.24544

>  <Cat> (1,221)
S4506

>  <Name> (1,221)
Acetazolamide

>  <Synonyms> (1,221)
Diamox

>  <Target> (1,221)
Carbonic Anhydrase

>  <Form> (1,221)
Free Base

>  <CAS> (1,221)
59-66-5

>  <URL> (1,221)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/07292114242D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4081    6.2552    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  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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 17 22  1  6  0  0  0
 11 23  1  6  0  0  0
 10 24  1  6  0  0  0
  5 25  1  1  0  0  0
 12 26  1  1  0  0  0
  9 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,222)
1567

>  <Formula> (1,222)
C21H30O3

>  <MolWeight> (1,222)
330.4611

>  <Cat> (1,222)
S4507

>  <Name> (1,222)
17-Hydroxyprogesterone

>  <Synonyms> (1,222)
N/A

>  <Target> (1,222)
Estrogen/progestogen Receptor

>  <Form> (1,222)
Free Base

>  <CAS> (1,222)
68-96-2

>  <URL> (1,222)
http://www.selleckchem.com/products/17-hydroxyprogesterone.html

$$$$
Cefotaxime sodium.cdx
csChFnd80/07292114242D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.7458    4.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9570    3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9620    6.3353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    6.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    5.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1657    1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    1.4234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9921    6.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    7.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    8.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    7.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    5.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    8.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    7.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    5.7022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   10.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834    6.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159    1.2189    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  0  0  0  0
  2 31  1  6  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
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,223)
1569

>  <Formula> (1,223)
C16H16N5NaO7S2

>  <MolWeight> (1,223)
477.44731

>  <Cat> (1,223)
S4517

>  <Name> (1,223)
Cefotaxime sodium

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
Antifection

>  <Form> (1,223)
Sodium Salt

>  <CAS> (1,223)
64485-93-4

>  <URL> (1,223)
http://www.selleckchem.com/products/cefotaxime-sodium.html

$$$$
Fenofibric acid.cdx
csChFnd80/07292114242D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
1572

>  <Formula> (1,224)
C17H15ClO4

>  <MolWeight> (1,224)
318.7516

>  <Cat> (1,224)
S4527

>  <Name> (1,224)
Fenofibric acid

>  <Synonyms> (1,224)
NSC 281318, Trilipix, FNF acid

>  <Form> (1,224)
Free Base

>  <CAS> (1,224)
42017-89-0

>  <URL> (1,224)
http://www.selleckchem.com/products/fenofibric-acid.html

$$$$
Fenbufen.cdx
csChFnd80/07292114242D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    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
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2000    3.6373    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
  9 10  2  0  0  0  0
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 12  7  1  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,225)
1573

>  <Formula> (1,225)
C16H14O3

>  <MolWeight> (1,225)
254.28056

>  <Cat> (1,225)
S4526

>  <Name> (1,225)
Fenbufen

>  <Synonyms> (1,225)
Lederfen, CL-82204

>  <Target> (1,225)
COX

>  <Form> (1,225)
Free Base

>  <CAS> (1,225)
36330-85-5

>  <URL> (1,225)
http://www.selleckchem.com/products/fenbufen.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/07292114242D

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    2.4249    9.0417    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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   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,226)
1576

>  <Formula> (1,226)
C23H36N4O10S2

>  <MolWeight> (1,226)
592.68274

>  <Cat> (1,226)
S4007

>  <Name> (1,226)
Pentamidine isethionate

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
Others

>  <Form> (1,226)
Free Base

>  <CAS> (1,226)
140-64-7

>  <URL> (1,226)
http://www.selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/07292114242D

 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
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4908    6.0884    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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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
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 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,227)
1577

>  <Formula> (1,227)
C17H18N3NaO3S

>  <MolWeight> (1,227)
367.39789

>  <Cat> (1,227)
S2233

>  <Name> (1,227)
Esomeprazole sodium

>  <Synonyms> (1,227)
N/A

>  <Target> (1,227)
ATPase

>  <Form> (1,227)
Sodium salt

>  <CAS> (1,227)
161796-78-7

>  <URL> (1,227)
http://www.selleckchem.com/products/esomeprazole-sodium.html

$$$$
Furazolidone.cdx
csChFnd80/07292114242D

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    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    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  7  2  0  0  0  0
  6  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  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,228)
1580

>  <Formula> (1,228)
C8H7N3O5

>  <MolWeight> (1,228)
225.15828

>  <Cat> (1,228)
S4528

>  <Name> (1,228)
Furazolidone

>  <Synonyms> (1,228)
N/A

>  <Target> (1,228)
Antifection

>  <Form> (1,228)
Free Base

>  <CAS> (1,228)
67-45-8

>  <URL> (1,228)
http://www.selleckchem.com/products/furazolidone.html

$$$$

csChFnd80/07292114242D

 20 15  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,229)
1581

>  <Formula> (1,229)
C6H13Li3O11

>  <MolWeight> (1,229)
281.98382

>  <Cat> (1,229)
S4519

>  <Name> (1,229)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (1,229)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (1,229)
Others

>  <Form> (1,229)
Free Base

>  <CAS> (1,229)
6080-58-6

>  <URL> (1,229)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/07292114242D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,230)
1582

>  <Formula> (1,230)
C11H13N3O

>  <MolWeight> (1,230)
203.24042

>  <Cat> (1,230)
S4509

>  <Name> (1,230)
4-Aminoantipyrine

>  <Synonyms> (1,230)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoanti

>  <Target> (1,230)
Orhers

>  <Form> (1,230)
Free Base

>  <CAS> (1,230)
30505

>  <URL> (1,230)
http://www.selleckchem.com/products/4-aminoantipyrine.html

$$$$
Acetylleucine.cdx
csChFnd80/07292114242D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    1.2124    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
    0.0000    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1249    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  1  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  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,231)
1587

>  <Formula> (1,231)
C8H15NO3

>  <MolWeight> (1,231)
173.2096

>  <Cat> (1,231)
S4514

>  <Name> (1,231)
Acetylleucine

>  <Synonyms> (1,231)
N-acetyl-L-leucine

>  <Target> (1,231)
Others

>  <Form> (1,231)
Free Base

>  <CAS> (1,231)
99-15-0

>  <URL> (1,231)
http://www.selleckchem.com/products/acetylleucine.html

$$$$
Aceglutamide.cdx
csChFnd80/07292114242D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,232)
1588

>  <Formula> (1,232)
C7H12N2O4

>  <MolWeight> (1,232)
188.18118

>  <Cat> (1,232)
S4512

>  <Name> (1,232)
Aceglutamide

>  <Synonyms> (1,232)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (1,232)
Others

>  <Form> (1,232)
Free Base

>  <CAS> (1,232)
2490-97-3

>  <URL> (1,232)
http://www.selleckchem.com/products/aceglutamide.html

$$$$
Bithionol.cdx
csChFnd80/07292114242D

 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> (1,233)
1590

>  <Formula> (1,233)
C12H6Cl4O2S

>  <MolWeight> (1,233)
356.05184

>  <Cat> (1,233)
S4552

>  <Name> (1,233)
Bithionol

>  <Synonyms> (1,233)
Actamer

>  <Target> (1,233)
cAMP

>  <Form> (1,233)
Free Base

>  <CAS> (1,233)
97-18-7

>  <URL> (1,233)
http://www.selleckchem.com/products/bithionol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/07292114242D

  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> (1,234)
1592

>  <Formula> (1,234)
CH7ClN4

>  <MolWeight> (1,234)
110.54608

>  <Cat> (1,234)
S4548

>  <Name> (1,234)
Aminoguanidine (hydrochloride)

>  <Synonyms> (1,234)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,234)
Others

>  <Form> (1,234)
hydrochloride

>  <CAS> (1,234)
1937-19-5

>  <URL> (1,234)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/07292114242D

 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> (1,235)
1593

>  <Formula> (1,235)
C16H29N3O8

>  <MolWeight> (1,235)
391.41676

>  <Cat> (1,235)
S4564

>  <Name> (1,235)
Diethylcarbamazine (citrate)

>  <Synonyms> (1,235)
N/A

>  <Target> (1,235)
Antifection

>  <Form> (1,235)
Free Base

>  <CAS> (1,235)
1642-54-2

>  <URL> (1,235)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Danthron.cdx
csChFnd80/07292114242D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,236)
1594

>  <Formula> (1,236)
C14H8O4

>  <MolWeight> (1,236)
240.21092

>  <Cat> (1,236)
S4561

>  <Name> (1,236)
Danthron

>  <Synonyms> (1,236)
chrysazin, Antrapurol

>  <Target> (1,236)
Others

>  <Form> (1,236)
Free Base

>  <CAS> (1,236)
117-10-2

>  <URL> (1,236)
http://www.selleckchem.com/products/danthron.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/07292114242D

 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> (1,237)
1597

>  <Formula> (1,237)
C16H14F2N3NaO4S

>  <MolWeight> (1,237)
405.3516364

>  <Cat> (1,237)
S4538

>  <Name> (1,237)
Pantoprazole sodium

>  <Synonyms> (1,237)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,237)
Proton Pump

>  <Form> (1,237)
Free Base

>  <CAS> (1,237)
138786-67-1

>  <URL> (1,237)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/07292114242D

 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> (1,238)
1598

>  <Formula> (1,238)
C7H6O3

>  <MolWeight> (1,238)
138.12074

>  <Cat> (1,238)
S4539

>  <Name> (1,238)
Salicylic acid

>  <Synonyms> (1,238)
2-Hydroxybenzoic acid

>  <Target> (1,238)
COX

>  <Form> (1,238)
Free Base

>  <CAS> (1,238)
69-72-7

>  <URL> (1,238)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/07292114242D

 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> (1,239)
1599

>  <Formula> (1,239)
C16H18ClN3S

>  <MolWeight> (1,239)
319.85222

>  <Cat> (1,239)
S4535

>  <Name> (1,239)
Methylene Blue

>  <Synonyms> (1,239)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,239)
Others

>  <Form> (1,239)
Free Base

>  <CAS> (1,239)
61-73-4

>  <URL> (1,239)
http://www.selleckchem.com/products/methylene-blue.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/07292114242D

 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> (1,240)
1602

>  <Formula> (1,240)
C12H18O2

>  <MolWeight> (1,240)
194.27012

>  <Cat> (1,240)
S4571

>  <Name> (1,240)
Hexylresorcinol

>  <Synonyms> (1,240)
4-Hexylresorcinol

>  <Target> (1,240)
Tyrosinase

>  <Form> (1,240)
Free Base

>  <CAS> (1,240)
136-77-6

>  <URL> (1,240)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$

csChFnd80/07292114242D

 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> (1,241)
1603

>  <Formula> (1,241)
C22H28Cl2F3N3OS

>  <MolWeight> (1,241)
510.4434296

>  <Cat> (1,241)
S4569

>  <Name> (1,241)
Fluphenazine (dihydrochloride)

>  <Synonyms> (1,241)
Prolixin

>  <Target> (1,241)
Dopamine Receptor

>  <Form> (1,241)
dihydrochloride

>  <CAS> (1,241)
146-56-5

>  <URL> (1,241)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/07292114242D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,242)
1610

>  <Formula> (1,242)
C10H16O

>  <MolWeight> (1,242)
152.23344

>  <Cat> (1,242)
S4516

>  <Name> (1,242)
(+)-Camphor

>  <Synonyms> (1,242)
N/A

>  <Target> (1,242)
TRPV

>  <Form> (1,242)
Free Base

>  <CAS> (1,242)
464-49-3

>  <URL> (1,242)
http://www.selleckchem.com/products/camphor.html

$$$$
S4594 Cephalothin.cdx
csChFnd80/07292114242D

 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> (1,243)
1611

>  <Formula> (1,243)
C16H15N2NaO6S2

>  <MolWeight> (1,243)
418.41987

>  <Cat> (1,243)
S4594

>  <Name> (1,243)
Cephalothin

>  <Synonyms> (1,243)
Cefalotin

>  <Target> (1,243)
Antifection

>  <Form> (1,243)
Free Base

>  <CAS> (1,243)
58-71-9

>  <URL> (1,243)
http://www.selleckchem.com/products/cephalothin.html

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/07292114242D

 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> (1,244)
1612

>  <Formula> (1,244)
C23H29ClO4

>  <MolWeight> (1,244)
404.92696

>  <Cat> (1,244)
S4593

>  <Name> (1,244)
Chlormadinone acetate

>  <Synonyms> (1,244)
Gestafortin

>  <Target> (1,244)
Estrogen/progestogen

>  <Form> (1,244)
Free Base

>  <CAS> (1,244)
302-22-7

>  <URL> (1,244)
http://www.selleckchem.com/products/chlormadinone-acetate.html

$$$$
Xylitol.cdx
csChFnd80/07292114242D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,245)
1614

>  <Formula> (1,245)
C5H12O5

>  <MolWeight> (1,245)
152.14578

>  <Cat> (1,245)
S4546

>  <Name> (1,245)
Xylitol

>  <Synonyms> (1,245)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (1,245)
Others

>  <Form> (1,245)
Free Base

>  <CAS> (1,245)
87-99-0

>  <URL> (1,245)
http://www.selleckchem.com/products/xylitol.html

$$$$
Urethane.cdx
csChFnd80/07292114242D

  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> (1,246)
1615

>  <Formula> (1,246)
C3H7NO2

>  <MolWeight> (1,246)
89.09318

>  <Cat> (1,246)
S4544

>  <Name> (1,246)
Urethane

>  <Synonyms> (1,246)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,246)
Others

>  <Form> (1,246)
Free Base

>  <CAS> (1,246)
51-79-6

>  <URL> (1,246)
http://www.selleckchem.com/products/urethane.html

$$$$
S4596 Cefixime.cdx
csChFnd80/07292114242D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6620    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698    4.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8680    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8919    4.9017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985    4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4777    6.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  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  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
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 20 23  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,247)
1617

>  <Formula> (1,247)
C16H15N5O7S2

>  <MolWeight> (1,247)
453.4496

>  <Cat> (1,247)
S4596

>  <Name> (1,247)
Cefixime

>  <Synonyms> (1,247)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,247)
Antifection

>  <Form> (1,247)
Free Base

>  <CAS> (1,247)
79350-37-1

>  <URL> (1,247)
http://www.selleckchem.com/products/cefixime.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/07292114242D

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    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
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    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
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    2.0949    5.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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> (1,248)
1618

>  <Formula> (1,248)
C14H13N8NaO4S3

>  <MolWeight> (1,248)
476.48899

>  <Cat> (1,248)
S4595

>  <Name> (1,248)
Cefazolin Sodium

>  <Synonyms> (1,248)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,248)
Antifection

>  <Form> (1,248)
Sodium Salt

>  <CAS> (1,248)
27164-46-1

>  <URL> (1,248)
http://www.selleckchem.com/products/cefazolin-sodium.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/07292114242D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,249)
1619

>  <Formula> (1,249)
C9H6N2O3

>  <MolWeight> (1,249)
190.15554

>  <Cat> (1,249)
S4591

>  <Name> (1,249)
Nitroxoline

>  <Synonyms> (1,249)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (1,249)
Topoisomerase

>  <Form> (1,249)
Free Base

>  <CAS> (1,249)
4008-48-4

>  <URL> (1,249)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4587 Dithranol.cdx
csChFnd80/07292114242D

 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> (1,250)
1620

>  <Formula> (1,250)
C6H10N4

>  <MolWeight> (1,250)
138.1704

>  <Cat> (1,250)
S4587

>  <Name> (1,250)
Pentylenetetrazol

>  <Synonyms> (1,250)
	Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (1,250)
GABA Receptor

>  <Form> (1,250)
Free Base

>  <CAS> (1,250)
54-95-5

>  <URL> (1,250)
http://www.selleckchem.com/products/pentylenetetrazol.html

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/07292114242D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6711    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    8.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    7.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    9.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5746    7.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    9.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   10.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845    8.6138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    3.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.2124    0.0000 C   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
  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  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,251)
1622

>  <Formula> (1,251)
C13H13N3O5S2

>  <MolWeight> (1,251)
355.38942

>  <Cat> (1,251)
S4585

>  <Name> (1,251)
Succinylsulfathiazole

>  <Synonyms> (1,251)
Succinylsulphathiazole

>  <Target> (1,251)
Antifection

>  <Form> (1,251)
Free Base

>  <CAS> (1,251)
116-43-8

>  <URL> (1,251)
http://www.selleckchem.com/products/succinylsulfathiazole.html

$$$$
S4583 Butamben.cdx
csChFnd80/07292114242D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,252)
1624

>  <Formula> (1,252)
C11H15NO2

>  <MolWeight> (1,252)
193.2423

>  <Cat> (1,252)
S4583

>  <Name> (1,252)
Butamben

>  <Synonyms> (1,252)
Butyl 4-aminobenzoate

>  <Target> (1,252)
Others

>  <Form> (1,252)
Free Base

>  <CAS> (1,252)
94-25-7

>  <URL> (1,252)
http://www.selleckchem.com/products/butamben.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/07292114242D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,253)
1626

>  <Formula> (1,253)
C13H12N2O3S

>  <MolWeight> (1,253)
276.31098

>  <Cat> (1,253)
S4576

>  <Name> (1,253)
Sulfabenzamide

>  <Synonyms> (1,253)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,253)
Antifection

>  <Form> (1,253)
Free Base

>  <CAS> (1,253)
127-71-9

>  <URL> (1,253)
http://www.selleckchem.com/products/sulfabenzamide.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/07292114242D

 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
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   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> (1,254)
1628

>  <Formula> (1,254)
C20H27ClN2O4

>  <MolWeight> (1,254)
394.89238

>  <Cat> (1,254)
S4619

>  <Name> (1,254)
Itopride hydrochloride

>  <Synonyms> (1,254)
Ganaton, HSR803

>  <Target> (1,254)
AChR

>  <Form> (1,254)
hydrochloride

>  <CAS> (1,254)
122892-31-3

>  <URL> (1,254)
http://www.selleckchem.com/products/itopride-hydrochloride.html

$$$$

csChFnd80/07292114242D

 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
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   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
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   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  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
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 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 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> (1,255)
1630

>  <Formula> (1,255)
C20H28Cl3N3O3

>  <MolWeight> (1,255)
464.81362

>  <Cat> (1,255)
S4589

>  <Name> (1,255)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (1,255)
N/A

>  <Target> (1,255)
Transferase,Histone

>  <Form> (1,255)
dihydrochloride dihydrate

>  <CAS> (1,255)
6398-98-7

>  <URL> (1,255)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/07292114242D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3905    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    7.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    5.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    7.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    7.0693    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
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
 11  7  2  0  0  0  0
 19  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 17  1  0  0  0  0
 20 10  1  0  0  0  0
 10 18  1  0  0  0  0
 21 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,256)
1631

>  <Formula> (1,256)
C19H21N3O

>  <MolWeight> (1,256)
307.38954

>  <Cat> (1,256)
S4625

>  <Name> (1,256)
Alcaftadine

>  <Synonyms> (1,256)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (1,256)
Histamine Receptor

>  <Form> (1,256)
Free Base

>  <CAS> (1,256)
147084-10-4

>  <URL> (1,256)
http://www.selleckchem.com/products/alcaftadine.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/07292114242D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,257)
1633

>  <Formula> (1,257)
C8H7ClN2O2S

>  <MolWeight> (1,257)
230.67138

>  <Cat> (1,257)
S4630

>  <Name> (1,257)
Diazoxide

>  <Synonyms> (1,257)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,257)
Potassium Channel

>  <Form> (1,257)
Free Base

>  <CAS> (1,257)
364-98-7

>  <URL> (1,257)
http://www.selleckchem.com/products/diazoxide.html

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    6.3003    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.0060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2008    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  2  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,258)
1634

>  <Formula> (1,258)
C23H21ClO3

>  <MolWeight> (1,258)
380.86404

>  <Cat> (1,258)
S4629

>  <Name> (1,258)
Chlorotrianisene

>  <Synonyms> (1,258)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,258)
Estrogen/progestogen Receptor

>  <Form> (1,258)
Free Base

>  <CAS> (1,258)
569-57-3

>  <URL> (1,258)
http://www.selleckchem.com/products/chlorotrianisene.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/07292114242D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
1635

>  <Formula> (1,259)
C23H20N2O3S

>  <MolWeight> (1,259)
404.4815

>  <Cat> (1,259)
S4628

>  <Name> (1,259)
(+/-)-Sulfinpyrazone

>  <Synonyms> (1,259)
G-28315, NSC 75925

>  <Target> (1,259)
COX

>  <Form> (1,259)
Free Base

>  <CAS> (1,259)
57-96-5

>  <URL> (1,259)
http://www.selleckchem.com/products/sulfinpyrazone.html

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/07292114242D

 31 35  0  0  0  0  0  0  0  0999 V2000
   14.3619    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3619    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5790    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7960    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7960    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5790    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2205    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2205    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034    4.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4279    4.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1545    4.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9471    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5648    4.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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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  1  0  0  0  0
 10  5  1  0  0  0  0
  9 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 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> (1,260)
1638

>  <Formula> (1,260)
C25H27N3O2S

>  <MolWeight> (1,260)
433.56578

>  <Cat> (1,260)
S4639

>  <Name> (1,260)
Brexpiprazole

>  <Synonyms> (1,260)
OPC-34712, OPC 34712, OPC34712

>  <Target> (1,260)
Dopamine Receptor

>  <Form> (1,260)
Free Base

>  <CAS> (1,260)
913611-97-9

>  <URL> (1,260)
http://www.selleckchem.com/products/brexpiprazole.html

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/07292114242D

 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
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    0.0000    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603    1.0706    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832    2.6748    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
  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
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 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> (1,261)
1640

>  <Formula> (1,261)
C21H22ClNR

>  <MolWeight> (1,261)
323.85908

>  <Cat> (1,261)
S4635

>  <Name> (1,261)
Cyproheptadine hydrochloride

>  <Synonyms> (1,261)
Periactin hydrochloride, Peritol

>  <Target> (1,261)
5-HT Receptor

>  <Form> (1,261)
Hydrochloride Sesquihydrate

>  <CAS> (1,261)
41354-29-4

>  <URL> (1,261)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/07292114242D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  2  0  0  0  0
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  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,262)
1642

>  <Formula> (1,262)
C16H13N3O3

>  <MolWeight> (1,262)
295.29272

>  <Cat> (1,262)
S4610

>  <Name> (1,262)
Mebendazole

>  <Synonyms> (1,262)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,262)
Antifection

>  <Form> (1,262)
Free Base

>  <CAS> (1,262)
31431-39-7

>  <URL> (1,262)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/07292114242D

 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
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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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 22 23  1  0  0  0  0
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 23 24  2  0  0  0  0
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 10 25  2  0  0  0  0
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A   27
0.5H2O
M  END
>  <Mol_ID> (1,263)
1643

>  <Formula> (1,263)
C18H20FN3O4R

>  <MolWeight> (1,263)
361.3675032

>  <Cat> (1,263)
S4604

>  <Name> (1,263)
Levofloxacin hydrate

>  <Synonyms> (1,263)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (1,263)
Topoisomerase

>  <Form> (1,263)
hydrate

>  <CAS> (1,263)
138199-71-0

>  <URL> (1,263)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/07292114242D

 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
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    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
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    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
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  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> (1,264)
1644

>  <Formula> (1,264)
C7H6O5

>  <MolWeight> (1,264)
170.11954

>  <Cat> (1,264)
S4603

>  <Name> (1,264)
Gallic acid

>  <Synonyms> (1,264)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,264)
ROS

>  <Form> (1,264)
Free Base

>  <CAS> (1,264)
149-91-7

>  <URL> (1,264)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,265)
1645

>  <Formula> (1,265)
C13H8F2O3

>  <MolWeight> (1,265)
250.1976264

>  <Cat> (1,265)
S4609

>  <Name> (1,265)
Diflunisal

>  <Synonyms> (1,265)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,265)
COX

>  <Form> (1,265)
Free Base

>  <CAS> (1,265)
22494-42-4

>  <URL> (1,265)
http://www.selleckchem.com/products/diflunisal.html

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/07292114242D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,266)
1647

>  <Formula> (1,266)
C6H9NO6

>  <MolWeight> (1,266)
191.13876

>  <Cat> (1,266)
S4633

>  <Name> (1,266)
Isosorbide Mononitrate

>  <Synonyms> (1,266)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (1,266)
Others

>  <Form> (1,266)
Free Base

>  <CAS> (1,266)
16051-77-7

>  <URL> (1,266)
http://www.selleckchem.com/products/isosorbide-mononitrate.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,267)
1648

>  <Formula> (1,267)
C19H18N2O4S

>  <MolWeight> (1,267)
370.42222

>  <Cat> (1,267)
S4656

>  <Name> (1,267)
Parecoxib

>  <Synonyms> (1,267)
SC-69124, Valus-P, Vorth-P

>  <Target> (1,267)
COX

>  <Form> (1,267)
Free Base

>  <CAS> (1,267)
198470-84-7

>  <URL> (1,267)
http://www.selleckchem.com/products/parecoxib.html

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/07292114242D

 69 74  0  0  0  0  0  0  0  0999 V2000
   10.1848   15.2973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 61  2  0  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Mol_ID> (1,268)
1650

>  <Formula> (1,268)
C32H35ClN18O10S6

>  <MolWeight> (1,268)
1059.5779

>  <Cat> (1,268)
S4647

>  <Name> (1,268)
Cefmenoxime hydrochloride

>  <Synonyms> (1,268)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,268)
Antifection

>  <Form> (1,268)
hydrochloride

>  <CAS> (1,268)
75738-58-8

>  <URL> (1,268)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/07292114242D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,269)
1653

>  <Formula> (1,269)
C14H16N2

>  <MolWeight> (1,269)
212.29024

>  <Cat> (1,269)
S4650

>  <Name> (1,269)
Atipamezole

>  <Synonyms> (1,269)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (1,269)
Adrenergic Receptor

>  <Form> (1,269)
Free Base

>  <CAS> (1,269)
104054-27-5

>  <URL> (1,269)
http://www.selleckchem.com/products/atipamezole.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/07292114242D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871    2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4773    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    0.3414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856    0.9899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6948    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 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
 22 23  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
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,270)
1656

>  <Formula> (1,270)
C17H16FN6O6P

>  <MolWeight> (1,270)
450.3177042

>  <Cat> (1,270)
S4641

>  <Name> (1,270)
Tedizolid Phosphate

>  <Synonyms> (1,270)
TR-701FA

>  <Target> (1,270)
Antifection

>  <Form> (1,270)
Free Base

>  <CAS> (1,270)
856867-55-5

>  <URL> (1,270)
http://www.selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/07292114242D

  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> (1,271)
1658

>  <Formula> (1,271)
C2H5NO2

>  <MolWeight> (1,271)
75.0666

>  <Cat> (1,271)
S4602

>  <Name> (1,271)
Acetohydroxamic acid

>  <Synonyms> (1,271)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat

>  <Target> (1,271)
Antifection

>  <Form> (1,271)
Free Base

>  <CAS> (1,271)
546-88-3

>  <URL> (1,271)
http://www.selleckchem.com/products/acetohydroxamic-acid.html

$$$$
Triclosan.cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    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  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,272)
1659

>  <Formula> (1,272)
C12H7Cl3O2

>  <MolWeight> (1,272)
289.54178

>  <Cat> (1,272)
S4541

>  <Name> (1,272)
Triclosan

>  <Synonyms> (1,272)
Irgasan, Cloxifenolum

>  <Target> (1,272)
Antifection

>  <Form> (1,272)
Free Base

>  <CAS> (1,272)
3380-34-5

>  <URL> (1,272)
http://www.selleckchem.com/products/triclosan.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/07292114242D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,273)
1661

>  <Formula> (1,273)
C9H16O4

>  <MolWeight> (1,273)
188.22094

>  <Cat> (1,273)
S4550

>  <Name> (1,273)
Azelaic acid

>  <Synonyms> (1,273)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,273)
Antifection

>  <Form> (1,273)
Free Base

>  <CAS> (1,273)
123-99-9

>  <URL> (1,273)
http://www.selleckchem.com/products/azelaic-acid.html

$$$$
S4679 Terazosin.cdx
csChFnd80/07292114242D

 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
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    0.0000    4.2549    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
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    5.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9125    7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  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
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 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
 13 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 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 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
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,274)
1663

>  <Formula> (1,274)
C19H26ClN5O4

>  <MolWeight> (1,274)
423.89384

>  <Cat> (1,274)
S4679

>  <Name> (1,274)
Terazosin HCl 

>  <Synonyms> (1,274)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (1,274)
Adrenergic Receptor

>  <Form> (1,274)
hydrochloride

>  <CAS> (1,274)
63074-08-8

>  <URL> (1,274)
http://www.selleckchem.com/products/terazosin.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/07292114242D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.0019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.7034    0.0000 O   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
    7.2731    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430    0.5369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,275)
1666

>  <Formula> (1,275)
C9H10Cl3N3O

>  <MolWeight> (1,275)
282.5542

>  <Cat> (1,275)
S4693

>  <Name> (1,275)
Guanfacine Hydrochloride

>  <Synonyms> (1,275)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (1,275)
5-HT Receptor

>  <Form> (1,275)
hydrochloride

>  <CAS> (1,275)
29110-48-3

>  <URL> (1,275)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

$$$$

csChFnd80/07292114242D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,276)
1668

>  <Formula> (1,276)
C20H29N2NaO11S

>  <MolWeight> (1,276)
528.50583

>  <Cat> (1,276)
S4666

>  <Name> (1,276)
Sivelestat sodium tetrahydrate

>  <Synonyms> (1,276)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,276)
Serine Protease

>  <Form> (1,276)
Sodium salt tetrahydrate

>  <CAS> (1,276)
201677-61-4

>  <URL> (1,276)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/07292114242D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4438    3.7042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6562    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    4.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5437    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    6.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    4.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    3.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5416    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (1,277)
1671

>  <Formula> (1,277)
C19H28BrNO3

>  <MolWeight> (1,277)
398.33452

>  <Cat> (1,277)
S4660

>  <Name> (1,277)
Glycopyrrolate

>  <Synonyms> (1,277)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (1,277)
AChR

>  <Form> (1,277)
bromide

>  <CAS> (1,277)
596-51-0

>  <URL> (1,277)
http://www.selleckchem.com/products/glycopyrrolate.html

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/07292114242D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  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
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  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 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,278)
1672

>  <Formula> (1,278)
C20H26N2O2

>  <MolWeight> (1,278)
326.43264

>  <Cat> (1,278)
S4658

>  <Name> (1,278)
Hydroquinidine

>  <Synonyms> (1,278)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,278)
Others

>  <Form> (1,278)
Free Base

>  <CAS> (1,278)
1435-55-8

>  <URL> (1,278)
http://www.selleckchem.com/products/hydroquinidine.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/07292114242D

 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
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 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
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 18  3  1  0  0  0  0
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 11  4  2  0  0  0  0
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 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
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 19  7  2  0  0  0  0
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 17  8  2  0  0  0  0
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 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,279)
1674

>  <Formula> (1,279)
C18H15ClN2O2S

>  <MolWeight> (1,279)
358.8419

>  <Cat> (1,279)
S4651

>  <Name> (1,279)
Etoricoxib

>  <Synonyms> (1,279)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,279)
COX

>  <Form> (1,279)
Free  Base

>  <CAS> (1,279)
202409-33-4

>  <URL> (1,279)
http://www.selleckchem.com/products/etoricoxib.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,280)
1676

>  <Formula> (1,280)
C32H44O7

>  <MolWeight> (1,280)
540.68756

>  <Cat> (1,280)
S4646

>  <Name> (1,280)
Ciclesonide

>  <Synonyms> (1,280)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,280)
Others

>  <Form> (1,280)
Free Base

>  <CAS> (1,280)
126544-47-6

>  <URL> (1,280)
http://www.selleckchem.com/products/ciclesonide.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.3010    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
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 10 14  1  0  0  0  0
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 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,281)
1679

>  <Formula> (1,281)
C15H18O3

>  <MolWeight> (1,281)
246.30162

>  <Cat> (1,281)
S4682

>  <Name> (1,281)
Loxoprofen

>  <Synonyms> (1,281)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,281)
COX

>  <Form> (1,281)
Free Base

>  <CAS> (1,281)
68767-14-6

>  <URL> (1,281)
http://www.selleckchem.com/products/loxoprofen.html

$$$$
S4680 Protirelin.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,282)
1680

>  <Formula> (1,282)
C16H22N6O4

>  <MolWeight> (1,282)
362.38368

>  <Cat> (1,282)
S4680

>  <Name> (1,282)
Protirelin

>  <Synonyms> (1,282)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (1,282)
Others

>  <Form> (1,282)
Free Base

>  <CAS> (1,282)
24305-27-9

>  <URL> (1,282)
http://www.selleckchem.com/products/protirelin.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,283)
1681

>  <Formula> (1,283)
C18H20N3NaO3S

>  <MolWeight> (1,283)
381.42447

>  <Cat> (1,283)
S4665

>  <Name> (1,283)
Rebeprazole sodium

>  <Synonyms> (1,283)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,283)
Proton Pump

>  <Form> (1,283)
sodium salt

>  <CAS> (1,283)
117976-90-6

>  <URL> (1,283)
http://www.selleckchem.com/products/rebeprazole-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/07292114242D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,284)
1683

>  <Formula> (1,284)
C9H5ClINO

>  <MolWeight> (1,284)
305.49957

>  <Cat> (1,284)
S4601

>  <Name> (1,284)
Clioquinol

>  <Synonyms> (1,284)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (1,284)
Antifection

>  <Form> (1,284)
Free Base

>  <CAS> (1,284)
130-26-7

>  <URL> (1,284)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 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> (1,285)
1684

>  <Formula> (1,285)
C14H9ClF3NO2

>  <MolWeight> (1,285)
315.6749696

>  <Cat> (1,285)
S4685

>  <Name> (1,285)
Efavirenz

>  <Synonyms> (1,285)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,285)
Reverse Transcriptase

>  <Form> (1,285)
Free Base

>  <CAS> (1,285)
154598-52-4

>  <URL> (1,285)
http://www.selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/07292114242D

 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
    6.0622    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.6839    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    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
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  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 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
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,286)
1685

>  <Formula> (1,286)
C20H23ClN2O5

>  <MolWeight> (1,286)
406.86002

>  <Cat> (1,286)
S4696

>  <Name> (1,286)
arbinoxaMine Maleate

>  <Synonyms> (1,286)
N/A

>  <Target> (1,286)
Histamine Receptor

>  <Form> (1,286)
maleate

>  <CAS> (1,286)
3505-38-2

>  <URL> (1,286)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/07292114242D

 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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,287)
1686

>  <Formula> (1,287)
C9H12ClNO2

>  <MolWeight> (1,287)
201.65008

>  <Cat> (1,287)
S4669

>  <Name> (1,287)
Benzocaine hydrochloride

>  <Synonyms> (1,287)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,287)
Sodium Channel

>  <Form> (1,287)
hydrochloride

>  <CAS> (1,287)
23239-88-5

>  <URL> (1,287)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/07292114242D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,288)
1688

>  <Formula> (1,288)
C14H23ClN2O

>  <MolWeight> (1,288)
270.79822

>  <Cat> (1,288)
S4667

>  <Name> (1,288)
Lidocaine hydrochloride

>  <Synonyms> (1,288)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,288)
Others

>  <Form> (1,288)
hydrochloride

>  <CAS> (1,288)
73-78-9

>  <URL> (1,288)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/07292114242D

 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
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  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
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 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> (1,289)
1691

>  <Formula> (1,289)
C18H27N3O3

>  <MolWeight> (1,289)
333.42528

>  <Cat> (1,289)
S4697

>  <Name> (1,289)
Saxagliptin hydrate 

>  <Synonyms> (1,289)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (1,289)
DPP-4

>  <Form> (1,289)
hydrate

>  <CAS> (1,289)
945667-22-1

>  <URL> (1,289)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

$$$$
Atazanavir.cdx
csChFnd80/07292114242D

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C38H52N6O7

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>  <Cat> (1,290)
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>  <Name> (1,290)
Atazanavir

>  <Synonyms> (1,290)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,290)
HIV Protease

>  <Form> (1,290)
Free Base

>  <CAS> (1,290)
198904-31-3

>  <URL> (1,290)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/07292114242D

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1694

>  <Formula> (1,291)
C32H43N5O4

>  <MolWeight> (1,291)
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>  <Cat> (1,291)
S2754

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AT-406

>  <Synonyms> (1,291)
N/A

>  <Target> (1,291)
IAP

>  <Form> (1,291)
Free Base

>  <CAS> (1,291)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (1,291)
http://www.selleckchem.com/products/at-406.html

$$$$
S4673 Etonogestrel.cdx
csChFnd80/07292114242D

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C22H28O2

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S4673

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Etonogestrel

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Implanon, Nexplanon, 3-Oxodesogestrel, 3-keto-Desogestrel

>  <Target> (1,292)
Estrogen/progestogen Receptor

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Free Base

>  <CAS> (1,292)
54048-10-1

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

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S4686 Escin.cdx
csChFnd80/07292114242D

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Escin

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Aescin

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6805-41-0

>  <URL> (1,293)
http://www.selleckchem.com/products/escin.html

$$$$
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csChFnd80/07292114242D

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P450

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free base

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918633-87-1

>  <URL> (1,294)
http://www.selleckchem.com/products/th-302.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/07292114242D

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Calcium Channel

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Free Base

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298-57-7

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  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,296)
1701

>  <Formula> (1,296)
C9H6O4

>  <MolWeight> (1,296)
178.14154

>  <Cat> (1,296)
S4711

>  <Name> (1,296)
Esculetin

>  <Synonyms> (1,296)
Cichorigenin|Aesculetin

>  <Target> (1,296)
Others

>  <Form> (1,296)
Free Base

>  <CAS> (1,296)
305-01-1

>  <URL> (1,296)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/07292114242D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,297)
1702

>  <Formula> (1,297)
C10H7NO3

>  <MolWeight> (1,297)
189.16748

>  <Cat> (1,297)
S4719

>  <Name> (1,297)
Kynurenic acid

>  <Synonyms> (1,297)
Quinurenic acid|Kynurenate

>  <Target> (1,297)
Others

>  <Form> (1,297)
Free Base

>  <CAS> (1,297)
492-27-3

>  <URL> (1,297)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/07292114242D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,298)
1703

>  <Formula> (1,298)
C17H14N2

>  <MolWeight> (1,298)
246.30646

>  <Cat> (1,298)
S4728

>  <Name> (1,298)
3,3'-Diindolylmethane

>  <Synonyms> (1,298)
DIM

>  <Target> (1,298)
Others

>  <Form> (1,298)
Free Base

>  <CAS> (1,298)
24962

>  <URL> (1,298)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4717 Isatin.cdx
csChFnd80/07292114242D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,299)
1704

>  <Formula> (1,299)
C8H5NO2

>  <MolWeight> (1,299)
147.1308

>  <Cat> (1,299)
S4717

>  <Name> (1,299)
Isatin

>  <Synonyms> (1,299)
2,3-Indolinedione

>  <Target> (1,299)
MAO

>  <Form> (1,299)
Free Base

>  <CAS> (1,299)
91-56-5

>  <URL> (1,299)
http://www.selleckchem.com/products/isatin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/07292114242D

  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> (1,300)
1705

>  <Formula> (1,300)
C7H7NO

>  <MolWeight> (1,300)
121.13658

>  <Cat> (1,300)
S4715

>  <Name> (1,300)
Benzamide

>  <Synonyms> (1,300)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (1,300)
Others

>  <Form> (1,300)
Free Base

>  <CAS> (1,300)
55-21-0

>  <URL> (1,300)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/07292114242D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,301)
1706

>  <Formula> (1,301)
C18H37NO2

>  <MolWeight> (1,301)
299.49188

>  <Cat> (1,301)
S4708

>  <Name> (1,301)
Palmitoylethanolamide

>  <Synonyms> (1,301)
Palmidrol|N-palmitoylethanolamine

>  <Target> (1,301)
PPAR

>  <Form> (1,301)
Free Base

>  <CAS> (1,301)
544-31-0

>  <URL> (1,301)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/07292114242D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.3606    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,302)
1707

>  <Formula> (1,302)
C7H16INO2

>  <MolWeight> (1,302)
273.11191

>  <Cat> (1,302)
S4718

>  <Name> (1,302)
Acetylcholine iodide

>  <Synonyms> (1,302)
Acetylcolina

>  <Target> (1,302)
Others

>  <Form> (1,302)
iodide salt

>  <CAS> (1,302)
2260-50-6

>  <URL> (1,302)
http://www.selleckchem.com/products/acetylcholine-iodide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/07292114242D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (1,303)
1708

>  <Formula> (1,303)
C10H20O

>  <MolWeight> (1,303)
156.2652

>  <Cat> (1,303)
S4714

>  <Name> (1,303)
(-)-Menthol

>  <Synonyms> (1,303)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (1,303)
Others

>  <Form> (1,303)
Free Base

>  <CAS> (1,303)
2216-51-5

>  <URL> (1,303)
http://www.selleckchem.com/products/-menthol.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/07292114242D

 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> (1,304)
1711

>  <Formula> (1,304)
C6H7NO2S

>  <MolWeight> (1,304)
157.19028

>  <Cat> (1,304)
S4725

>  <Name> (1,304)
Benzenesulfonamide

>  <Synonyms> (1,304)
N/A

>  <Target> (1,304)
Carbonic Anhydrase

>  <Form> (1,304)
Free Base

>  <CAS> (1,304)
36070

>  <URL> (1,304)
http://www.selleckchem.com/products/benzenesulfonamide.html

$$$$
Pantoprazole.cdx
csChFnd80/07292114242D

 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> (1,305)
1712

>  <Formula> (1,305)
C16H15F2N3O4S

>  <MolWeight> (1,305)
383.3698064

>  <Cat> (1,305)
S2105

>  <Name> (1,305)
Pantoprazole (Protonix)

>  <Synonyms> (1,305)
N/A

>  <Target> (1,305)
Proton Pump

>  <Form> (1,305)
Free Base

>  <CAS> (1,305)
102625-70-7

>  <URL> (1,305)
http://www.selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/07292114242D

 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> (1,306)
1713

>  <Formula> (1,306)
C6H12O5

>  <MolWeight> (1,306)
164.15648

>  <Cat> (1,306)
S4701

>  <Name> (1,306)
2-Deoxy-D-glucose

>  <Synonyms> (1,306)
2-deoxyglucose, NSC 15193

>  <Target> (1,306)
Others

>  <Form> (1,306)
Free Base

>  <CAS> (1,306)
154-17-6

>  <URL> (1,306)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,307)
1715

>  <Formula> (1,307)
C15H14O6

>  <MolWeight> (1,307)
290.26806

>  <Cat> (1,307)
S4723

>  <Name> (1,307)
(-)Epicatechin

>  <Synonyms> (1,307)
L-Epicatechin, (-)-Epicatechol

>  <Target> (1,307)
Others

>  <Form> (1,307)
Free Base

>  <CAS> (1,307)
490-46-0

>  <URL> (1,307)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/07292114242D

 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> (1,308)
1716

>  <Formula> (1,308)
C21H26ClN3OS

>  <MolWeight> (1,308)
403.96864

>  <Cat> (1,308)
S4731

>  <Name> (1,308)
Perphenazine

>  <Synonyms> (1,308)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (1,308)
Dopamine Receptor

>  <Form> (1,308)
Free Base

>  <CAS> (1,308)
58-39-9

>  <URL> (1,308)
http://www.selleckchem.com/products/perphenazine.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/07292114242D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,309)
1718

>  <Formula> (1,309)
C12H16ClN

>  <MolWeight> (1,309)
209.71514

>  <Cat> (1,309)
S4732

>  <Name> (1,309)
MPTP hydrochloride

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
Dopamine Receptor

>  <Form> (1,309)
hydrochloride

>  <CAS> (1,309)
23007-85-4

>  <URL> (1,309)
http://www.selleckchem.com/products/mptp-hydrochloride.html

$$$$
MK4827.cdx
csChFnd80/07292114242D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,310)
1719

>  <Formula> (1,310)
C19H20N4O

>  <MolWeight> (1,310)
320.3883

>  <Cat> (1,310)
S2741

>  <Name> (1,310)
MK-4827(Niraparib)

>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
PARP

>  <Form> (1,310)
Free Base

>  <CAS> (1,310)
1038915-60-4

>  <URL> (1,310)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,311)
1720

>  <Formula> (1,311)
C36H30O16

>  <MolWeight> (1,311)
718.6138

>  <Cat> (1,311)
S4735

>  <Name> (1,311)
Salvianolic acid B

>  <Synonyms> (1,311)
Lithospermate B

>  <Target> (1,311)
Others

>  <Form> (1,311)
Free Base

>  <CAS> (1,311)
121521-90-2

>  <URL> (1,311)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4736 Trapidil.cdx
csChFnd80/07292114242D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,312)
1724

>  <Formula> (1,312)
C10H15N5

>  <MolWeight> (1,312)
205.2596

>  <Cat> (1,312)
S4736

>  <Name> (1,312)
Trapidil

>  <Synonyms> (1,312)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (1,312)
PDGFR

>  <Form> (1,312)
Free Base

>  <CAS> (1,312)
15421-84-8

>  <URL> (1,312)
http://www.selleckchem.com/products/trapidil.html

$$$$
S4747 Jervine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,313)
1725

>  <Formula> (1,313)
C27H39NO3

>  <MolWeight> (1,313)
425.60346

>  <Cat> (1,313)
S4747

>  <Name> (1,313)
Jervine

>  <Synonyms> (1,313)
11-Ketocyclopamine

>  <Target> (1,313)
Hedgehog/Smoothened

>  <Form> (1,313)
Free Base

>  <CAS> (1,313)
469-59-0

>  <URL> (1,313)
http://www.selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,314)
1726

>  <Formula> (1,314)
C30H52O3

>  <MolWeight> (1,314)
460.73208

>  <Cat> (1,314)
S4746

>  <Name> (1,314)
(20S)-Protopanaxadiol

>  <Synonyms> (1,314)
20-Epiprotopanaxadiol

>  <Target> (1,314)
Others

>  <Form> (1,314)
Free Base

>  <CAS> (1,314)
30636-90-9

>  <URL> (1,314)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4738 Arctiin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,315)
1728

>  <Formula> (1,315)
C27H34O11

>  <MolWeight> (1,315)
534.55226

>  <Cat> (1,315)
S4738

>  <Name> (1,315)
Arctiin

>  <Synonyms> (1,315)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (1,315)
Others

>  <Form> (1,315)
Free Base

>  <CAS> (1,315)
20362-31-6

>  <URL> (1,315)
http://www.selleckchem.com/products/arctiin.html

$$$$
S4737 Psoralen.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,316)
1729

>  <Formula> (1,316)
C11H6O3

>  <MolWeight> (1,316)
186.16354

>  <Cat> (1,316)
S4737

>  <Name> (1,316)
Psoralen

>  <Synonyms> (1,316)
psoralene, Ficusin, Furocoumarin

>  <Target> (1,316)
DNA/RNA Synthesis

>  <Form> (1,316)
Free Base

>  <CAS> (1,316)
66-97-7

>  <URL> (1,316)
http://www.selleckchem.com/products/psoralen.html

$$$$
Genistin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,317)
1730

>  <Formula> (1,317)
C21H20O10

>  <MolWeight> (1,317)
432.3775

>  <Cat> (1,317)
S2301

>  <Name> (1,317)
Genistin (Genistoside)

>  <Synonyms> (1,317)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (1,317)
Others

>  <Form> (1,317)
Free Base

>  <CAS> (1,317)
529-59-9

>  <URL> (1,317)
http://www.selleckchem.com/products/Genistin(Genistoside).html

$$$$
S4743 Wogonin.cdx
csChFnd80/07292114242D

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 11 14  1  0  0  0  0
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 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,318)
1732

>  <Formula> (1,318)
C16H12O5

>  <MolWeight> (1,318)
284.26348

>  <Cat> (1,318)
S4743

>  <Name> (1,318)
Wogonin

>  <Synonyms> (1,318)
Vogonin

>  <Target> (1,318)
CDK

>  <Form> (1,318)
Free Base

>  <CAS> (1,318)
632-85-9

>  <URL> (1,318)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/07292114242D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    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
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,319)
1733

>  <Formula> (1,319)
C8H11N2NaO4S

>  <MolWeight> (1,319)
254.23871

>  <Cat> (1,319)
S4750

>  <Name> (1,319)
Sulfacetamide Sodium salt hydrate

>  <Synonyms> (1,319)
N/A

>  <Target> (1,319)
Autophagy

>  <Form> (1,319)
sodium salt hyd

>  <CAS> (1,319)
6209-17-2

>  <URL> (1,319)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4749 Citalopram HBr.cdx
csChFnd80/07292114242D

 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> (1,320)
1734

>  <Formula> (1,320)
C20H22BrFN2O

>  <MolWeight> (1,320)
405.3038832

>  <Cat> (1,320)
S4749

>  <Name> (1,320)
Citalopram HBr

>  <Synonyms> (1,320)
Nitalapram HBr, Prepram HBr, Bonitrile HBr, Lu 10-171 HBr

>  <Target> (1,320)
5-HT Receptor

>  <Form> (1,320)
hydrobromide

>  <CAS> (1,320)
59729-32-7

>  <URL> (1,320)
http://www.selleckchem.com/products/citalopram-hbr.html

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/07292114242D

 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
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    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> (1,321)
1735

>  <Formula> (1,321)
C18H24ClN3O3

>  <MolWeight> (1,321)
365.85446

>  <Cat> (1,321)
S4748

>  <Name> (1,321)
Ondansetron Hydrochloride Dihydrate

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
5-HT Receptor

>  <Form> (1,321)
hydrochloride

>  <CAS> (1,321)
103639-04-9

>  <URL> (1,321)
http://www.selleckchem.com/products/ondansetron-hcl.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/07292114242D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 11 20  1  6  0  0  0
 13 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 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> (1,322)
1738

>  <Formula> (1,322)
C20H28ClN3O6

>  <MolWeight> (1,322)
441.90582

>  <Cat> (1,322)
S2109

>  <Name> (1,322)
Imidapril HCl

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
RAAS

>  <Form> (1,322)
Hydrochloride

>  <CAS> (1,322)
89396-94-1

>  <URL> (1,322)
http://www.selleckchem.com/products/imidapril-tanatril.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/07292114242D

 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
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    2.6402    5.2378    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
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    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
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 11 19  2  0  0  0  0
 23 24  1  0  0  0  0
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 26 30  1  0  0  0  0
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 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,323)
1740

>  <Formula> (1,323)
C28H30N2O8

>  <MolWeight> (1,323)
522.5464

>  <Cat> (1,323)
S3186

>  <Name> (1,323)
Azatadine dimaleate

>  <Synonyms> (1,323)
SCH10649

>  <Target> (1,323)
Histamine Receptor

>  <Form> (1,323)
Dimaleate

>  <CAS> (1,323)
3978-86-7

>  <URL> (1,323)
http://www.selleckchem.com/products/azatadine-dimaleate.html

$$$$
S1499 Cefaclor.cdx
csChFnd80/07292114242D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7728    4.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7728    3.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    5.6875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3728    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059    2.8899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7146    7.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    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  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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  8 13  2  0  0  0  0
  1 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
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 18 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,324)
1741

>  <Formula> (1,324)
C15H16ClN3O5S

>  <MolWeight> (1,324)
385.82264

>  <Cat> (1,324)
S1499

>  <Name> (1,324)
Cefaclor

>  <Synonyms> (1,324)
Cefachlor, Cefaclorum

>  <Target> (1,324)
Antifection

>  <Form> (1,324)
monohydrate

>  <CAS> (1,324)
70356-03-5

>  <URL> (1,324)
http://www.selleckchem.com/products/Cefaclor-(Ceclor).html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/07292114242D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  8  1  0  0  0  0
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  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
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 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
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 17 19  1  0  0  0  0
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 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,325)
1742

>  <Formula> (1,325)
C30H44O7

>  <MolWeight> (1,325)
516.66616

>  <Cat> (1,325)
S4753

>  <Name> (1,325)
Ganoderic acid A

>  <Synonyms> (1,325)
N/A

>  <Target> (1,325)
others

>  <Form> (1,325)
free base

>  <CAS> (1,325)
81907-62-2

>  <URL> (1,325)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/07292114242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    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
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  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,326)
1743

>  <Formula> (1,326)
C10H12N2O4

>  <MolWeight> (1,326)
224.21328

>  <Cat> (1,326)
S1398

>  <Name> (1,326)
Stavudine

>  <Synonyms> (1,326)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (1,326)
Reverse Transcriptase

>  <Form> (1,326)
free base

>  <CAS> (1,326)
3056-17-5

>  <URL> (1,326)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/07292114242D

 42 46  0  0  0  0  0  0  0  0999 V2000
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    4.8455    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,327)
1744

>  <Formula> (1,327)
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>  <MolWeight> (1,327)
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>  <Cat> (1,327)
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>  <Name> (1,327)
Bafetinib (INNO-406)

>  <Synonyms> (1,327)
NS-187

>  <Target> (1,327)
Abl,Lyn

>  <Form> (1,327)
Free Base

>  <CAS> (1,327)
859212-16-1

>  <URL> (1,327)
http://www.selleckchem.com/products/Bafetinib.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,328)
1745

>  <Formula> (1,328)
C29H36O6

>  <MolWeight> (1,328)
480.59254

>  <Cat> (1,328)
S3608

>  <Name> (1,328)
Demethylzeylasteral (T-96)

>  <Synonyms> (1,328)
N/A

>  <Target> (1,328)
UGT1A6,UGT2B7

>  <Form> (1,328)
free base

>  <CAS> (1,328)
107316-88-1

>  <URL> (1,328)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,329)
1747

>  <Formula> (1,329)
C37H42Cl2N2O6

>  <MolWeight> (1,329)
681.64518

>  <Cat> (1,329)
S3609

>  <Name> (1,329)
Berbamine (dihydrochloride)

>  <Synonyms> (1,329)
N/A

>  <Target> (1,329)
NF-¦ÊB,bcr/abl

>  <Form> (1,329)
dihydrochloride

>  <CAS> (1,329)
6078-17-7

>  <URL> (1,329)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,330)
1748

>  <Formula> (1,330)
C18H16O8

>  <MolWeight> (1,330)
360.31484

>  <Cat> (1,330)
S3612

>  <Name> (1,330)
Rosmarinic acid

>  <Synonyms> (1,330)
Rosemary acid

>  <Target> (1,330)
IKK ¦Â

>  <Form> (1,330)
free base

>  <CAS> (1,330)
20283-92-5

>  <URL> (1,330)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,331)
1751

>  <Formula> (1,331)
C37H40N2O6

>  <MolWeight> (1,331)
608.7233

>  <Cat> (1,331)
S3606

>  <Name> (1,331)
Fangchinoline

>  <Synonyms> (1,331)
N/A

>  <Target> (1,331)
HIV-1

>  <Form> (1,331)
free base

>  <CAS> (1,331)
33889-68-8

>  <URL> (1,331)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/07292114242D

  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
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    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,332)
1753

>  <Formula> (1,332)
C6H7NO2

>  <MolWeight> (1,332)
125.12528

>  <Cat> (1,332)
S3692

>  <Name> (1,332)
N-Ethylmaleimide (NEM)

>  <Synonyms> (1,332)
N/A

>  <Target> (1,332)
cysteine peptidases

>  <Form> (1,332)
free base

>  <CAS> (1,332)
128-53-0

>  <URL> (1,332)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (1,333)
1754

>  <Formula> (1,333)
C8H7BrO2

>  <MolWeight> (1,333)
215.04398

>  <Cat> (1,333)
S3696

>  <Name> (1,333)
PTP Inhibitor I

>  <Synonyms> (1,333)
¦Á-Bromo-4-hydroxyacetophenone,SHP-1 Inhibitor II

>  <Target> (1,333)
protein tyrosine phosphatase

>  <Form> (1,333)
free base

>  <CAS> (1,333)
2491-38-5

>  <URL> (1,333)
http://www.selleckchem.com/products/ptp-inhibitor-i.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/07292114242D

 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
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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
  4  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
M  END
>  <Mol_ID> (1,334)
1755

>  <Formula> (1,334)
C7H11ClN2O2S

>  <MolWeight> (1,334)
222.69244

>  <Cat> (1,334)
S3697

>  <Name> (1,334)
Mafenide hydrochloride

>  <Synonyms> (1,334)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (1,334)
carbonic anhydrase

>  <Form> (1,334)
hydrochloride

>  <CAS> (1,334)
138-37-4

>  <URL> (1,334)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (1,335)
1756

>  <Formula> (1,335)
C19H22ClN

>  <MolWeight> (1,335)
299.83768

>  <Cat> (1,335)
S3698

>  <Name> (1,335)
Nortriptyline hydrochloride

>  <Synonyms> (1,335)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (1,335)
Kv channels

>  <Form> (1,335)
hydrochloride

>  <CAS> (1,335)
894-71-3

>  <URL> (1,335)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/07292114242D

 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
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 22 23  1  0  0  0  0
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 24  3  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,336)
1758

>  <Formula> (1,336)
C20H26ClNO3

>  <MolWeight> (1,336)
363.87834

>  <Cat> (1,336)
S3701

>  <Name> (1,336)
Benactyzine hydrochloride

>  <Synonyms> (1,336)
N/A

>  <Target> (1,336)
AChR

>  <Form> (1,336)
hydrochloride

>  <CAS> (1,336)
57-37-4

>  <URL> (1,336)
http://www.selleckchem.com/products/benactyzine-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/07292114242D

  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> (1,337)
1759

>  <Formula> (1,337)
CH4N2O

>  <MolWeight> (1,337)
60.05526

>  <Cat> (1,337)
S3687

>  <Name> (1,337)
Urea

>  <Synonyms> (1,337)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (1,337)
Others

>  <Form> (1,337)
free base

>  <CAS> (1,337)
57-13-6

>  <URL> (1,337)
http://www.selleckchem.com/products/urea.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/07292114242D

  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> (1,338)
1760

>  <Formula> (1,338)
C4H7NO2

>  <MolWeight> (1,338)
101.10388

>  <Cat> (1,338)
S3699

>  <Name> (1,338)
2,3-Butanedione-2-monoxime

>  <Synonyms> (1,338)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (1,338)
skeletal muscle myosin-II

>  <Form> (1,338)
free base

>  <CAS> (1,338)
57-71-6

>  <URL> (1,338)
http://www.selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/07292114242D

 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
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   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  9  1  1  0  0  0
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M  END
>  <Mol_ID> (1,339)
1762

>  <Formula> (1,339)
C48H78O19

>  <MolWeight> (1,339)
959.12152

>  <Cat> (1,339)
S3616

>  <Name> (1,339)
Asiaticoside

>  <Synonyms> (1,339)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (1,339)
Others

>  <Form> (1,339)
free base

>  <CAS> (1,339)
16830-15-2

>  <URL> (1,339)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/07292114242D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1810    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,340)
1765

>  <Formula> (1,340)
C5H12N2S2

>  <MolWeight> (1,340)
164.29218

>  <Cat> (1,340)
S3633

>  <Name> (1,340)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (1,340)
APDC, PDTC

>  <Target> (1,340)
NF-¦ÊB

>  <Form> (1,340)
ammonium salt

>  <CAS> (1,340)
5108-96-3

>  <URL> (1,340)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/07292114242D

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   13.3576    6.9996    0.0000 C   0  0  0  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
   10.9289    5.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,341)
1766

>  <Formula> (1,341)
C42H68N2O16

>  <MolWeight> (1,341)
856.99312

>  <Cat> (1,341)
S3622

>  <Name> (1,341)
Diammonium Glycyrrhizinate

>  <Synonyms> (1,341)
N/A

>  <Target> (1,341)
Others

>  <Form> (1,341)
ammonium salt 

>  <CAS> (1,341)
79165-06-3

>  <URL> (1,341)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,342)
1767

>  <Formula> (1,342)
C37H40N2O6

>  <MolWeight> (1,342)
608.7233

>  <Cat> (1,342)
S3611

>  <Name> (1,342)
(+)-Fangchinoline

>  <Synonyms> (1,342)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (1,342)
Others

>  <Form> (1,342)
free base

>  <CAS> (1,342)
436-77-1

>  <URL> (1,342)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3613 Scoparone.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,343)
1768

>  <Formula> (1,343)
C11H10O4

>  <MolWeight> (1,343)
206.1947

>  <Cat> (1,343)
S3613

>  <Name> (1,343)
Scoparone

>  <Synonyms> (1,343)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (1,343)
Others

>  <Form> (1,343)
free base

>  <CAS> (1,343)
120-08-1

>  <URL> (1,343)
http://www.selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,344)
1769

>  <Formula> (1,344)
C15H18O2

>  <MolWeight> (1,344)
230.30222

>  <Cat> (1,344)
S3615

>  <Name> (1,344)
Dehydrocostus Lactone

>  <Synonyms> (1,344)
N/A

>  <Target> (1,344)
 IKK¦Â

>  <Form> (1,344)
free base

>  <CAS> (1,344)
477-43-0

>  <URL> (1,344)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/07292114242D

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    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    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
  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 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,345)
1771

>  <Formula> (1,345)
C9H10O4

>  <MolWeight> (1,345)
182.1733

>  <Cat> (1,345)
S3630

>  <Name> (1,345)
Methyl Vanillate

>  <Synonyms> (1,345)
N/A

>  <Target> (1,345)
Wnt/¦Â-Catenin

>  <Form> (1,345)
free base

>  <CAS> (1,345)
3943-74-6

>  <URL> (1,345)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/07292114242D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,346)
1772

>  <Formula> (1,346)
C10H13N5O3

>  <MolWeight> (1,346)
251.24192

>  <Cat> (1,346)
S3610

>  <Name> (1,346)
Cordycepin

>  <Synonyms> (1,346)
N/A

>  <Target> (1,346)
Others

>  <Form> (1,346)
free base

>  <CAS> (1,346)
73-03-0

>  <URL> (1,346)
http://www.selleckchem.com/products/cordycepin.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/07292114242D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8378    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8312    5.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    5.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    7.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    9.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    7.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    3.8263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9874    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7891    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    5.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
 11 17  2  0  0  0  0
  3 18  1  1  0  0  0
  9 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 20  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> (1,347)
1773

>  <Formula> (1,347)
C17H19FN2O7S

>  <MolWeight> (1,347)
414.4053632

>  <Cat> (1,347)
S3621

>  <Name> (1,347)
Pazufloxacin mesylate

>  <Synonyms> (1,347)
T-3762, Pazucross

>  <Target> (1,347)
Antifection

>  <Form> (1,347)
methanesulfonate

>  <CAS> (1,347)
163680-77-1

>  <URL> (1,347)
http://www.selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3625 Tyramine.cdx
csChFnd80/07292114242D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6425    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.7937    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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,348)
1775

>  <Formula> (1,348)
C8H11NO

>  <MolWeight> (1,348)
137.17904

>  <Cat> (1,348)
S3625

>  <Name> (1,348)
Tyramine

>  <Synonyms> (1,348)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (1,348)
Others

>  <Form> (1,348)
free base

>  <CAS> (1,348)
51-67-2

>  <URL> (1,348)
http://www.selleckchem.com/products/tyramine.html

$$$$
S3626 Sesamol.cdx
csChFnd80/07292114242D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,349)
1776

>  <Formula> (1,349)
C7H6O3

>  <MolWeight> (1,349)
138.12074

>  <Cat> (1,349)
S3626

>  <Name> (1,349)
Sesamol

>  <Synonyms> (1,349)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (1,349)
Others

>  <Form> (1,349)
free base

>  <CAS> (1,349)
533-31-3

>  <URL> (1,349)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/07292114242D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,350)
1777

>  <Formula> (1,350)
C10H12N2

>  <MolWeight> (1,350)
160.21568

>  <Cat> (1,350)
S3627

>  <Name> (1,350)
Tryptamine

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
5-HT receptor

>  <Form> (1,350)
free base

>  <CAS> (1,350)
61-54-1

>  <URL> (1,350)
http://www.selleckchem.com/products/tryptamine.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/07292114242D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,351)
1778

>  <Formula> (1,351)
C8H18ClNO2

>  <MolWeight> (1,351)
195.68702

>  <Cat> (1,351)
S3684

>  <Name> (1,351)
Methacholine chloride

>  <Synonyms> (1,351)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (1,351)
muscarinic receptor

>  <Form> (1,351)
chloride

>  <CAS> (1,351)
62-51-1

>  <URL> (1,351)
http://www.selleckchem.com/products/methacholine-chloride.html

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/07292114242D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4111    0.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,352)
1779

>  <Formula> (1,352)
C5H8N2O2

>  <MolWeight> (1,352)
128.12922

>  <Cat> (1,352)
S3702

>  <Name> (1,352)
Dihydrothymine

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
Others

>  <Form> (1,352)
free base

>  <CAS> (1,352)
696-04-8

>  <URL> (1,352)
http://www.selleckchem.com/products/dihydrothymine.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/07292114242D

 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> (1,353)
1781

>  <Formula> (1,353)
C7H10N3NaO6S

>  <MolWeight> (1,353)
287.22557

>  <Cat> (1,353)
S3732

>  <Name> (1,353)
Avibactam sodium

>  <Synonyms> (1,353)
AVE-1330A, NXL104

>  <Target> (1,353)
 ¦Â-lactamase

>  <Form> (1,353)
sodium salt

>  <CAS> (1,353)
1192491-61-4

>  <URL> (1,353)
http://www.selleckchem.com/products/avibactam-sodium.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/07292114242D

 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> (1,354)
1784

>  <Formula> (1,354)
C9H6O3

>  <MolWeight> (1,354)
162.14214

>  <Cat> (1,354)
S3675

>  <Name> (1,354)
Umbelliferone

>  <Synonyms> (1,354)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (1,354)
Others

>  <Form> (1,354)
free base

>  <CAS> (1,354)
93-35-6

>  <URL> (1,354)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/07292114242D

 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> (1,355)
1785

>  <Formula> (1,355)
C9H9N3O2

>  <MolWeight> (1,355)
191.18666

>  <Cat> (1,355)
S3676

>  <Name> (1,355)
Carbendazim

>  <Synonyms> (1,355)
Mercarzole, Carbendazole

>  <Target> (1,355)
Others

>  <Form> (1,355)
free base

>  <CAS> (1,355)
10605-21-7

>  <URL> (1,355)
http://www.selleckchem.com/products/carbendazim.html

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/07292114242D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,356)
1786

>  <Formula> (1,356)
C9H8O2

>  <MolWeight> (1,356)
148.15862

>  <Cat> (1,356)
S3677

>  <Name> (1,356)
Cinnamic acid

>  <Synonyms> (1,356)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid

>  <Target> (1,356)
Others

>  <Form> (1,356)
free base

>  <CAS> (1,356)
140-10-3

>  <URL> (1,356)
http://www.selleckchem.com/products/cinnamic-acid.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/07292114242D

 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> (1,357)
1787

>  <Formula> (1,357)
C11H8O3

>  <MolWeight> (1,357)
188.17942

>  <Cat> (1,357)
S3661

>  <Name> (1,357)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
PKC

>  <Form> (1,357)
free base

>  <CAS> (1,357)
2348-82-5

>  <URL> (1,357)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/07292114242D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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 11 12  1  0  0  0  0
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 10 16  1  0  0  0  0
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 18 20  1  1  0  0  0
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 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 32 36  1  1  0  0  0
 36 37  1  0  0  0  0
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 39 40  2  0  0  0  0
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 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,358)
1789

>  <Formula> (1,358)
C30H49N9O9

>  <MolWeight> (1,358)
679.76496

>  <Cat> (1,358)
S3668

>  <Name> (1,358)
Thymopentin

>  <Synonyms> (1,358)
TP5

>  <Target> (1,358)
Immunology & Inflammation related

>  <Form> (1,358)
free base

>  <CAS> (1,358)
69558-55-0

>  <URL> (1,358)
http://www.selleckchem.com/products/thymopentin.html

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/07292114242D

 38 39  0  0  0  0  0  0  0  0999 V2000
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   10.0022    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    2.2529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3877    2.9501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3832    4.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144    7.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4231    5.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6463    4.3684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9955    6.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3640    6.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 37  1  6  0  0  0
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  8 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,359)
1791

>  <Formula> (1,359)
C18H16N6Na2O8S3

>  <MolWeight> (1,359)
586.52958

>  <Cat> (1,359)
S3672

>  <Name> (1,359)
Cefonicid sodium

>  <Synonyms> (1,359)
Cefonicid sodium

>  <Target> (1,359)
Antifection

>  <Form> (1,359)
disodium salt

>  <CAS> (1,359)
61270-78-8

>  <URL> (1,359)
http://www.selleckchem.com/products/cefonicid-sodium.html

$$$$
S3665 Trolox.cdx
csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,360)
1793

>  <Formula> (1,360)
C14H18O4

>  <MolWeight> (1,360)
250.29032

>  <Cat> (1,360)
S3665

>  <Name> (1,360)
Trolox

>  <Synonyms> (1,360)
N/A

>  <Target> (1,360)
Vitamin

>  <Form> (1,360)
free base

>  <CAS> (1,360)
53188-07-1

>  <URL> (1,360)
http://www.selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/07292114242D

 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
    1.6663    5.2138    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
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,361)
1794

>  <Formula> (1,361)
C19H22ClNO

>  <MolWeight> (1,361)
315.83708

>  <Cat> (1,361)
S3120

>  <Name> (1,361)
Doxepin hydrochloride

>  <Synonyms> (1,361)
N/A

>  <Target> (1,361)
CYP2D6

>  <Form> (1,361)
hydrochloride

>  <CAS> (1,361)
1229-29-4

>  <URL> (1,361)
http://www.selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (1,362)
1796

>  <Formula> (1,362)
C11H14ClN

>  <MolWeight> (1,362)
195.68856

>  <Cat> (1,362)
S3690

>  <Name> (1,362)
Pargyline hydrochloride

>  <Synonyms> (1,362)
Pargylamine hydrochloride

>  <Target> (1,362)
monoamine oxidase (MAO)-B

>  <Form> (1,362)
hydrochloride 

>  <CAS> (1,362)
306-07-0

>  <URL> (1,362)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/07292114242D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,363)
1800

>  <Formula> (1,363)
C25H32O2

>  <MolWeight> (1,363)
364.52038

>  <Cat> (1,363)
S3671

>  <Name> (1,363)
Quinestrol

>  <Synonyms> (1,363)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (1,363)
Estrogen/progestogen Receptor

>  <Form> (1,363)
free base

>  <CAS> (1,363)
152-43-2

>  <URL> (1,363)
http://www.selleckchem.com/products/quinestrol.html

$$$$
S3725 ELR-510444.cdx
csChFnd80/07292114242D

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ELR-510444

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N/A

>  <Target> (1,364)
microtubule

>  <Form> (1,364)
free base

>  <CAS> (1,364)
1233948-35-0

>  <URL> (1,364)
http://www.selleckchem.com/products/elr-510444.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,365)
1805

>  <Formula> (1,365)
C9H12Cl2N4O2

>  <MolWeight> (1,365)
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>  <Cat> (1,365)
S3731

>  <Name> (1,365)
Tipiracil hydrochloride

>  <Synonyms> (1,365)
MA-1 hydrochloride

>  <Target> (1,365)
thymidine phosphorylase

>  <Form> (1,365)
hydrochloride

>  <CAS> (1,365)
183204-72-0

>  <URL> (1,365)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/07292114242D

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>  <Formula> (1,366)
C13H11NO3

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S3641

>  <Name> (1,366)
Osalmid

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
ribonucleotide reductase

>  <Form> (1,366)
free base

>  <CAS> (1,366)
526-18-1

>  <URL> (1,366)
http://www.selleckchem.com/products/osalmid.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/07292114242D

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C9H14N2O4S

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S3647

>  <Name> (1,367)
Mafenide Acetate

>  <Synonyms> (1,367)
N/A

>  <Target> (1,367)
carbonic anhydrase

>  <Form> (1,367)
acetate

>  <CAS> (1,367)
13009-99-9

>  <URL> (1,367)
http://www.selleckchem.com/products/mafenide-acetate.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,368)
1814

>  <Formula> (1,368)
C16H14N2O4

>  <MolWeight> (1,368)
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>  <Cat> (1,368)
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>  <Name> (1,368)
Amlexanox

>  <Synonyms> (1,368)
AA-673, CHX-3673

>  <Target> (1,368)
TBK1,IKK-¦Å

>  <Form> (1,368)
free base

>  <CAS> (1,368)
68302-57-8

>  <URL> (1,368)
http://www.selleckchem.com/products/amlexanox.html

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/07292114242D

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>  <Formula> (1,369)
C4H6N4O

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>  <Cat> (1,369)
S3651

>  <Name> (1,369)
4-Amino-5-imidazolecarboxamide

>  <Synonyms> (1,369)
N/A

>  <Target> (1,369)
Others

>  <Form> (1,369)
free base

>  <CAS> (1,369)
360-97-4

>  <URL> (1,369)
http://www.selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/07292114242D

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    2.2217    5.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1652    5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5070    3.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   12.7737    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
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  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
 16 20  1  0  0  0  0
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 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 19 24  1  0  0  0  0
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 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,370)
1817

>  <Formula> (1,370)
C19H28Cl2N6O6S2

>  <MolWeight> (1,370)
571.49822

>  <Cat> (1,370)
S3655

>  <Name> (1,370)
Cefepime Dihydrochloride Monohydrate

>  <Synonyms> (1,370)
N/A

>  <Target> (1,370)
Antifection

>  <Form> (1,370)
dihydrochloride hydrate

>  <CAS> (1,370)
123171-59-5

>  <URL> (1,370)
http://www.selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

$$$$
S3656 Piribedil.cdx
csChFnd80/07292114242D

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  5  9  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,371)
1818

>  <Formula> (1,371)
C16H18N4O2

>  <MolWeight> (1,371)
298.33972

>  <Cat> (1,371)
S3656

>  <Name> (1,371)
Piribedil

>  <Synonyms> (1,371)
Trivastal, Trivastan

>  <Target> (1,371)
D3 receptor,adrenoceptor ¦Á2,D2 receptor

>  <Form> (1,371)
free base

>  <CAS> (1,371)
622744

>  <URL> (1,371)
http://www.selleckchem.com/products/piribedil.html

$$$$
S3657 Promestriene.cdx
csChFnd80/07292114242D

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.6808    2.1088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4594    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9023    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4594    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    4.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1984    2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  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 14  1  1  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
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 13 18  1  1  0  0  0
 13 15  1  0  0  0  0
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 18 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
M  END
>  <Mol_ID> (1,372)
1819

>  <Formula> (1,372)
C22H32O2

>  <MolWeight> (1,372)
328.48828

>  <Cat> (1,372)
S3657

>  <Name> (1,372)
Promestriene

>  <Synonyms> (1,372)
3-propyl ethyl, 17B-methyl estradiol

>  <Target> (1,372)
Estrogen Receptor

>  <Form> (1,372)
free base

>  <CAS> (1,372)
39219-28-8

>  <URL> (1,372)
http://www.selleckchem.com/products/promestriene.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/07292114242D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 16  2  0  0  0  0
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 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,373)
1820

>  <Formula> (1,373)
C12H11N5O

>  <MolWeight> (1,373)
241.24864

>  <Cat> (1,373)
S3658

>  <Name> (1,373)
O6-Benzylguanine

>  <Synonyms> (1,373)
O6-BG

>  <Target> (1,373)
O6-alkylguanine DNA alkyltransferase

>  <Form> (1,373)
free base

>  <CAS> (1,373)
19916-73-5

>  <URL> (1,373)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/07292114242D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,374)
1821

>  <Formula> (1,374)
C23H31FO6

>  <MolWeight> (1,374)
422.4870432

>  <Cat> (1,374)
S3659

>  <Name> (1,374)
Fludrocortisone acetate

>  <Synonyms> (1,374)
9¦Á-fluorocortisol acetate

>  <Target> (1,374)
others

>  <Form> (1,374)
free base

>  <CAS> (1,374)
514-36-3

>  <URL> (1,374)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/07292114242D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,375)
1824

>  <Formula> (1,375)
C4H14Cl2N2S2

>  <MolWeight> (1,375)
225.20336

>  <Cat> (1,375)
S3695

>  <Name> (1,375)
Cystamine dihydrochloride

>  <Synonyms> (1,375)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride

>  <Target> (1,375)
Antifection

>  <Form> (1,375)
dihydrochloride

>  <CAS> (1,375)
56-17-7

>  <URL> (1,375)
http://www.selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3683 Methylmalonate.cdx
csChFnd80/07292114242D

  8  7  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 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
    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 O   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
  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
M  END
>  <Mol_ID> (1,376)
1826

>  <Formula> (1,376)
C4H6O4

>  <MolWeight> (1,376)
118.08804

>  <Cat> (1,376)
S3683

>  <Name> (1,376)
Methylmalonate

>  <Synonyms> (1,376)
Isosuccinic Acid, NSC 25201, MMA

>  <Target> (1,376)
Others

>  <Form> (1,376)
free base

>  <CAS> (1,376)
516-05-2

>  <URL> (1,376)
http://www.selleckchem.com/products/methylmalonate.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/07292114242D

 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> (1,377)
1827

>  <Formula> (1,377)
C19H18CaN2O9

>  <MolWeight> (1,377)
458.43222

>  <Cat> (1,377)
S3711

>  <Name> (1,377)
Carbasalate Calcium

>  <Synonyms> (1,377)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (1,377)
platelet aggregation

>  <Form> (1,377)
calcium salt

>  <CAS> (1,377)
5749-67-7

>  <URL> (1,377)
http://www.selleckchem.com/products/carbasalate-calcium.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/07292114242D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,378)
1828

>  <Formula> (1,378)
C7H22Cl3N3

>  <MolWeight> (1,378)
254.62868

>  <Cat> (1,378)
S3653

>  <Name> (1,378)
Spermidine trihydrochloride

>  <Synonyms> (1,378)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (1,378)
NMDAR,Autophagy

>  <Form> (1,378)
trihydrochloride

>  <CAS> (1,378)
334-50-9

>  <URL> (1,378)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/07292114242D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 Cl  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    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
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5533    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 12 14  2  0  0  0  0
 15 13  1  1  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
 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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 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
  3 27  1  0  0  0  0
  9 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
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 34  1  0  0  0  0
 26 39  2  0  0  0  0
 26 40  2  0  0  0  0
 26 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,379)
1831

>  <Formula> (1,379)
C29H24Cl2N2O7S

>  <MolWeight> (1,379)
615.48106

>  <Cat> (1,379)
S3714

>  <Name> (1,379)
Lifitegrast

>  <Synonyms> (1,379)
SAR1118

>  <Target> (1,379)
Integrin

>  <Form> (1,379)
free base

>  <CAS> (1,379)
1025967-78-5

>  <URL> (1,379)
http://www.selleckchem.com/products/lifitegrast.html

$$$$
S3718 Leuprolide Acetate.cdx
csChFnd80/07292114242D

 91 95  0  0  0  0  0  0  0  0999 V2000
   10.7290    3.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583    2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    4.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9738    3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6297    1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143    5.3173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9409    1.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0128    0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    1.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0244    4.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520    6.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,380)
1832

>  <Formula> (1,380)
C61H88N16O14

>  <MolWeight> (1,380)
1269.45022

>  <Cat> (1,380)
S3718

>  <Synonyms> (1,380)
Leuprorelin Acetate

>  <Target> (1,380)
GnRHR

>  <Form> (1,380)
acetate

>  <CAS> (1,380)
74381-53-6

>  <URL> (1,380)
http://www.selleckchem.com/products/leuprolide-acetate.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,381)
1837

>  <Formula> (1,381)
C49H54N8O8

>  <MolWeight> (1,381)
883.00186

>  <Cat> (1,381)
S3724

>  <Name> (1,381)
Velpatasvir

>  <Synonyms> (1,381)
GS-5816

>  <Target> (1,381)
NS5A

>  <Form> (1,381)
free base

>  <CAS> (1,381)
1377049-84-7

>  <URL> (1,381)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/07292114242D

 30 27  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6446    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6360    0.0749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    2.4212    4.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7840    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9977    6.3502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   18.3855    6.3438    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
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 10 12  2  0  0  0  0
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 13 15  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,382)
1839

>  <Formula> (1,382)
C17H17N3Na2O8

>  <MolWeight> (1,382)
437.31172

>  <Cat> (1,382)
S3745

>  <Name> (1,382)
Balsalazide disodium

>  <Synonyms> (1,382)
N/A

>  <Target> (1,382)
Immunology & Inflammation related

>  <Form> (1,382)
disodium salt dihydrate

>  <CAS> (1,382)
150399-21-6

>  <URL> (1,382)
http://www.selleckchem.com/products/balsalazide-disodium.html

$$$$
S3707 Ethopabate.cdx
csChFnd80/07292114242D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (1,383)
1844

>  <Formula> (1,383)
C12H15NO4

>  <MolWeight> (1,383)
237.2518

>  <Cat> (1,383)
S3707

>  <Name> (1,383)
Ethopabate

>  <Synonyms> (1,383)
Ethyl pabate

>  <Target> (1,383)
Antifection

>  <Form> (1,383)
free base

>  <CAS> (1,383)
21704

>  <URL> (1,383)
http://www.selleckchem.com/products/ethopabate.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/07292114242D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2150    0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6424    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    8.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9607    7.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    6.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9562    9.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   11.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9144    9.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6309   11.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    8.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170    7.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6079    8.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    9.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
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 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 29 30  1  0  0  0  0
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 12 23  1  0  0  0  0
 11 16  2  0  0  0  0
  5 10  2  0  0  0  0
 15 31  1  6  0  0  0
 12 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,384)
1848

>  <Formula> (1,384)
C27H40O3

>  <MolWeight> (1,384)
412.6047

>  <Cat> (1,384)
S3739

>  <Name> (1,384)
Calcipotriene

>  <Synonyms> (1,384)
Calcipotriol

>  <Target> (1,384)
Others

>  <Form> (1,384)
free base

>  <CAS> (1,384)
112965-21-6

>  <URL> (1,384)
http://www.selleckchem.com/products/calcipotriene.html

$$$$
S3685 4-Biphenylacetic acid.cdx
csChFnd80/07292114242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1003    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5003    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 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> (1,385)
1850

>  <Formula> (1,385)
C14H12O2

>  <MolWeight> (1,385)
212.24388

>  <Cat> (1,385)
S3685

>  <Name> (1,385)
4-Biphenylacetic acid

>  <Synonyms> (1,385)
BPA

>  <Target> (1,385)
Immunology & Inflammation related

>  <Form> (1,385)
free base

>  <CAS> (1,385)
5728-52-9

>  <URL> (1,385)
http://www.selleckchem.com/products/4-biphenylacetic-acid.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/07292114242D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,386)
1851

>  <Formula> (1,386)
C6H14ClNO5

>  <MolWeight> (1,386)
215.63206

>  <Cat> (1,386)
S3694

>  <Name> (1,386)
Glucosamine hydrochloride

>  <Synonyms> (1,386)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (1,386)
Others

>  <Form> (1,386)
hydrochloride

>  <CAS> (1,386)
66-84-2

>  <URL> (1,386)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
S3679 Flavanone.cdx
csChFnd80/07292114242D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,387)
1853

>  <Formula> (1,387)
C15H12O2

>  <MolWeight> (1,387)
224.25458

>  <Cat> (1,387)
S3679

>  <Name> (1,387)
Flavanone

>  <Synonyms> (1,387)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (1,387)
Others

>  <Form> (1,387)
free base

>  <CAS> (1,387)
487-26-3

>  <URL> (1,387)
http://www.selleckchem.com/products/flavanone.html

$$$$
Rotenone.cdx
csChFnd80/07292114242D

 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
    6.0580    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0762    9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232   10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  2 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
  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  9  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 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
 24 25  1  0  0  0  0
  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> (1,388)
1860

>  <Formula> (1,388)
C23H22O6

>  <MolWeight> (1,388)
394.41718

>  <Cat> (1,388)
S2348

>  <Name> (1,388)
Rotenone (Barbasco)

>  <Synonyms> (1,388)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (1,388)
Antifection

>  <Form> (1,388)
free base

>  <CAS> (1,388)
83-79-4

>  <URL> (1,388)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/07292114242D

 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> (1,389)
1861

>  <Formula> (1,389)
C13H14N2R2

>  <MolWeight> (1,389)
198.26366

>  <Cat> (1,389)
S3639

>  <Name> (1,389)
Tacrine hydrochloride hydrate

>  <Synonyms> (1,389)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (1,389)
cholinesterase

>  <Form> (1,389)
hydrochloride hydrate

>  <CAS> (1,389)
206658-92-6

>  <URL> (1,389)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/07292114242D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    6.1878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6899    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093    6.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    7.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9359    8.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   10.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    4.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    8.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 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> (1,390)
1862

>  <Formula> (1,390)
C40H54N4O10S

>  <MolWeight> (1,390)
782.94256

>  <Cat> (1,390)
S3751

>  <Name> (1,390)
Quinidine sulfate

>  <Synonyms> (1,390)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (1,390)
sodium channels

>  <Form> (1,390)
sulfate dihydrate

>  <CAS> (1,390)
6591-63-5

>  <URL> (1,390)
http://www.selleckchem.com/products/quinidine-sulfate.html

$$$$
Colchicine.cdx
csChFnd80/07292114242D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3289    2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  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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  7 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
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  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
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  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,391)
1865

>  <Formula> (1,391)
C22H25NO6

>  <MolWeight> (1,391)
399.437

>  <Cat> (1,391)
S2284

>  <Name> (1,391)
Colchicine

>  <Synonyms> (1,391)
Colchineos, Colchisol, Colcin

>  <Target> (1,391)
Microtubule Associated inhibitor 

>  <Form> (1,391)
free base

>  <CAS> (1,391)
64-86-8

>  <URL> (1,391)
http://www.selleckchem.com/products/colchicine.html

$$$$
Cinchonine.cdx
csChFnd80/07292114242D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,392)
1866

>  <Formula> (1,392)
C19H22N2O

>  <MolWeight> (1,392)
294.39078

>  <Cat> (1,392)
S2283

>  <Synonyms> (1,392)
N/A

>  <Target> (1,392)
Others

>  <Form> (1,392)
free base

>  <CAS> (1,392)
118-10-5

>  <URL> (1,392)
http://www.selleckchem.com/products/cinchonine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/07292114242D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,393)
1868

>  <Formula> (1,393)
C19H18N4O2S

>  <MolWeight> (1,393)
366.43682

>  <Cat> (1,393)
S3666

>  <Name> (1,393)
Ilaprazole

>  <Synonyms> (1,393)
IY-81149

>  <Target> (1,393)
Proton pump,TOPK 

>  <Form> (1,393)
free base

>  <CAS> (1,393)
172152-36-2

>  <URL> (1,393)
http://www.selleckchem.com/products/ilaprazole.html

$$$$
S3643 Amitraz.cdx
csChFnd80/07292114242D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    4.2252    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  1  0  0  0  0
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  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
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M  END
>  <Mol_ID> (1,394)
1870

>  <Formula> (1,394)
C19H23N3

>  <MolWeight> (1,394)
293.40602

>  <Cat> (1,394)
S3643

>  <Name> (1,394)
Amitraz

>  <Synonyms> (1,394)
NSC 324552

>  <Target> (1,394)
¦Á2 adrenergic receptor

>  <Form> (1,394)
free base

>  <CAS> (1,394)
33089-61-1

>  <URL> (1,394)
http://www.selleckchem.com/products/amitraz.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/07292114242D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,395)
1871

>  <Formula> (1,395)
C9H8O3

>  <MolWeight> (1,395)
164.15802

>  <Cat> (1,395)
S4759

>  <Name> (1,395)
p-Coumaric Acid

>  <Synonyms> (1,395)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (1,395)
Antifection

>  <Form> (1,395)
free base

>  <CAS> (1,395)
501-98-4

>  <URL> (1,395)
http://www.selleckchem.com/products/p-coumaric-acid.html

$$$$
S4758 Crocin.cdx
csChFnd80/07292114242D

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.2378   10.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2182    9.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   11.1579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0413    8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4433   12.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   10.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0980   12.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,396)
1873

>  <Formula> (1,396)
C44H64O24

>  <MolWeight> (1,396)
976.96456

>  <Cat> (1,396)
S4758

>  <Name> (1,396)
Crocin

>  <Synonyms> (1,396)
Alpha-Crocin, Gardenia Yellow

>  <Target> (1,396)
Others

>  <Form> (1,396)
free base

>  <CAS> (1,396)
42553-65-1

>  <URL> (1,396)
http://www.selleckchem.com/products/crocin.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,397)
1874

>  <Formula> (1,397)
C26H45NO6S

>  <MolWeight> (1,397)
499.7036

>  <Cat> (1,397)
S3654

>  <Name> (1,397)
Tauroursodeoxycholic Acid

>  <Synonyms> (1,397)
N/A

>  <Target> (1,397)
Others

>  <Form> (1,397)
free base

>  <CAS> (1,397)
14605-22-2

>  <URL> (1,397)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,398)
1875

>  <Formula> (1,398)
C19H16O4

>  <MolWeight> (1,398)
308.32794

>  <Cat> (1,398)
S3938

>  <Name> (1,398)
Bisdemethoxycurcumin

>  <Synonyms> (1,398)
N/A

>  <Target> (1,398)
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>  <Form> (1,398)
free base

>  <CAS> (1,398)
33171-05-0

>  <URL> (1,398)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/07292114242D

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    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,399)
1877

>  <Formula> (1,399)
C16H16O4

>  <MolWeight> (1,399)
272.29584

>  <Cat> (1,399)
S3940

>  <Name> (1,399)
3'-Hydroxypterostilbene

>  <Synonyms> (1,399)
3'-HPT

>  <Target> (1,399)
Others

>  <Form> (1,399)
free base

>  <CAS> (1,399)
475231-21-1

>  <URL> (1,399)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,400)
1878

>  <Formula> (1,400)
C15H12O4

>  <MolWeight> (1,400)
256.25338

>  <Cat> (1,400)
S3941

>  <Name> (1,400)
Pinocembrin

>  <Synonyms> (1,400)
Pinocembrin

>  <Target> (1,400)
Antifection

>  <Form> (1,400)
free base

>  <CAS> (1,400)
480-39-7

>  <URL> (1,400)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/07292114242D

 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
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    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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    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,401)
1879

>  <Formula> (1,401)
C16H14O4

>  <MolWeight> (1,401)
270.27996

>  <Cat> (1,401)
S3867

>  <Name> (1,401)
Cardamoni

>  <Synonyms> (1,401)
Alpinetin chalcone, cardamomin

>  <Target> (1,401)
NF-¦ÊB,Calcium Channel

>  <Form> (1,401)
free base

>  <CAS> (1,401)
 19309-14-9

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/07292114242D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,402)
1880

>  <Formula> (1,402)
C11H12O5

>  <MolWeight> (1,402)
224.20998

>  <Cat> (1,402)
S3981

>  <Name> (1,402)
Sinapinic Acid

>  <Synonyms> (1,402)
Sinapic acid

>  <Target> (1,402)
Others

>  <Form> (1,402)
free base

>  <CAS> (1,402)
530-59-6

>  <URL> (1,402)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4087    4.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9962    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1038    5.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
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  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,403)
1881

>  <Formula> (1,403)
C15H24O

>  <MolWeight> (1,403)
220.35046

>  <Cat> (1,403)
S3983

>  <Name> (1,403)
Caryophyllene oxide

>  <Synonyms> (1,403)
N/A

>  <Target> (1,403)
Others

>  <Form> (1,403)
free base

>  <CAS> (1,403)
1139-30-6

>  <URL> (1,403)
http://www.selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/07292114242D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    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
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    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  2  0  0  0  0
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  4  7  1  0  0  0  0
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 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> (1,404)
1882

>  <Formula> (1,404)
C18H22O4

>  <MolWeight> (1,404)
302.36488

>  <Cat> (1,404)
S3984

>  <Name> (1,404)
Nordihydroguaiaretic acid

>  <Synonyms> (1,404)
N/A

>  <Target> (1,404)
lipoxygenase

>  <Form> (1,404)
free base

>  <CAS> (1,404)
500-38-9

>  <URL> (1,404)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/07292114242D

 10 10  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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M  END
>  <Mol_ID> (1,405)
1884

>  <Formula> (1,405)
C8H12N2

>  <MolWeight> (1,405)
136.19428

>  <Cat> (1,405)
S3956

>  <Name> (1,405)
Tetramethylpyrazine

>  <Synonyms> (1,405)
ligustrazine

>  <Target> (1,405)
PDE

>  <Form> (1,405)
free base

>  <CAS> (1,405)
1124-11-4

>  <URL> (1,405)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,406)
1885

>  <Formula> (1,406)
C16H18ClNO3

>  <MolWeight> (1,406)
307.77202

>  <Cat> (1,406)
S3960

>  <Name> (1,406)
Higenamine hydrochloride

>  <Synonyms> (1,406)
Higenamine hydrochloride

>  <Target> (1,406)
¦Â2-adrenoceptor,¦Á1-adrenoceptor

>  <Form> (1,406)
hydrochloride

>  <CAS> (1,406)
11041-94-4

>  <URL> (1,406)
http://www.selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,407)
1888

>  <Formula> (1,407)
C63H98O29

>  <MolWeight> (1,407)
1319.43482

>  <Cat> (1,407)
S3814

>  <Name> (1,407)
Tubeimoside I

>  <Synonyms> (1,407)
Lobatoside H

>  <Target> (1,407)
Others

>  <Form> (1,407)
free base

>  <CAS> (1,407)
102040-03-9

>  <URL> (1,407)
http://www.selleckchem.com/products/tubeimoside-i.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,408)
1889

>  <Formula> (1,408)
C60H102O29

>  <MolWeight> (1,408)
1287.43448

>  <Cat> (1,408)
S3815

>  <Name> (1,408)
Mogroside V

>  <Synonyms> (1,408)
N/A

>  <Target> (1,408)
Others

>  <Form> (1,408)
free base

>  <CAS> (1,408)
88901-36-4

>  <URL> (1,408)
http://www.selleckchem.com/products/mogroside-v.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,409)
1890

>  <Formula> (1,409)
C13H13ClN2O

>  <MolWeight> (1,409)
248.70812

>  <Cat> (1,409)
S3817

>  <Name> (1,409)
Harmine hydrochloride

>  <Synonyms> (1,409)
telepathine hydrochloride

>  <Target> (1,409)
DYRK1A,MNB,DYRK1B,DYRK2

>  <Form> (1,409)
hydrochloride

>  <CAS> (1,409)
343-27-1

>  <URL> (1,409)
http://www.selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,410)
1891

>  <Formula> (1,410)
C19H20O5

>  <MolWeight> (1,410)
328.3591

>  <Cat> (1,410)
S3819

>  <Name> (1,410)
Decursinol angelate

>  <Synonyms> (1,410)
N/A

>  <Target> (1,410)
PKC

>  <Form> (1,410)
free base

>  <CAS> (1,410)
130848-06-5

>  <URL> (1,410)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,411)
1893

>  <Formula> (1,411)
C24H32O6

>  <MolWeight> (1,411)
416.50728

>  <Cat> (1,411)
S3822

>  <Name> (1,411)
Schisandrin A

>  <Synonyms> (1,411)
Deoxyschizandrin, Wuweizisu A

>  <Target> (1,411)
AdipoR2

>  <Form> (1,411)
free base

>  <CAS> (1,411)
61281-38-7

>  <URL> (1,411)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,412)
1894

>  <Formula> (1,412)
C24H32O7

>  <MolWeight> (1,412)
432.50668

>  <Cat> (1,412)
S3823

>  <Name> (1,412)
Schizandrol A

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
Others

>  <Form> (1,412)
free base

>  <CAS> (1,412)
7432-28-2

>  <URL> (1,412)
http://www.selleckchem.com/products/schizandrol-a.html

$$$$
S3825 Glycitin.cdx
csChFnd80/07292114242D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,413)
1896

>  <Formula> (1,413)
C22H22O10

>  <MolWeight> (1,413)
446.40408

>  <Cat> (1,413)
S3825

>  <Name> (1,413)
Glycitin

>  <Synonyms> (1,413)
Glycitein-7-¦Â-O-glucoside

>  <Target> (1,413)
Others

>  <Form> (1,413)
free base

>  <CAS> (1,413)
40246-10-4

>  <URL> (1,413)
http://www.selleckchem.com/products/glycitin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/07292114242D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,414)
1897

>  <Formula> (1,414)
C8H10O3

>  <MolWeight> (1,414)
154.1632

>  <Cat> (1,414)
S3826

>  <Name> (1,414)
Hydroxytyrosol

>  <Synonyms> (1,414)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (1,414)
Others

>  <Form> (1,414)
free base

>  <CAS> (1,414)
10597-60-1

>  <URL> (1,414)
http://www.selleckchem.com/products/hydroxytyrosol.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,415)
1900

>  <Formula> (1,415)
C15H20O2

>  <MolWeight> (1,415)
232.3181

>  <Cat> (1,415)
S3829

>  <Name> (1,415)
Isoalantolactone

>  <Synonyms> (1,415)
N/A

>  <Target> (1,415)
Others

>  <CAS> (1,415)
470-17-7

>  <URL> (1,415)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/07292114242D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    5.6000    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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 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
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 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,416)
1901

>  <Formula> (1,416)
C30H18O10

>  <MolWeight> (1,416)
538.45792

>  <Cat> (1,416)
S3833

>  <Name> (1,416)
Amentoflavone

>  <Synonyms> (1,416)
Didemethyl Ginkgetin

>  <Target> (1,416)
Others

>  <Form> (1,416)
free base

>  <CAS> (1,416)
1617-53-4

>  <URL> (1,416)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3835 Loganin.cdx
csChFnd80/07292114242D

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    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
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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 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  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
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 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
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M  END
>  <Mol_ID> (1,417)
1903

>  <Formula> (1,417)
C17H26O10

>  <MolWeight> (1,417)
390.38234

>  <Cat> (1,417)
S3835

>  <Name> (1,417)
Loganin

>  <Synonyms> (1,417)
Loganoside

>  <Target> (1,417)
AChE,BACE1,BChE

>  <Form> (1,417)
free base

>  <CAS> (1,417)
18524-94-2

>  <URL> (1,417)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/07292114242D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    6.0665    4.1939    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
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  8  9  1  0  0  0  0
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  3 11  2  0  0  0  0
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 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,418)
1904

>  <Formula> (1,418)
C17H26O4

>  <MolWeight> (1,418)
294.38594

>  <Cat> (1,418)
S3836

>  <Name> (1,418)
6-Gingerol

>  <Synonyms> (1,418)
CI-1011

>  <Target> (1,418)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (1,418)
free base

>  <CAS> (1,418)
23513-14-6

>  <URL> (1,418)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/07292114242D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  6  0  0  0
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  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
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  7 15  2  0  0  0  0
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  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
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 20 22  1  0  0  0  0
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M  END
>  <Mol_ID> (1,419)
1905

>  <Formula> (1,419)
C20H28O4

>  <MolWeight> (1,419)
332.43392

>  <Cat> (1,419)
S3838

>  <Name> (1,419)
Carnosic acid

>  <Synonyms> (1,419)
salvin

>  <Target> (1,419)
Others

>  <Form> (1,419)
free base

>  <CAS> (1,419)
639426

>  <URL> (1,419)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/07292114242D

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    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,420)
1906

>  <Formula> (1,420)
C27H30O10

>  <MolWeight> (1,420)
514.5211

>  <Cat> (1,420)
S3840

>  <Name> (1,420)
Baohuoside I

>  <Synonyms> (1,420)
Icariside II

>  <Target> (1,420)
ROS

>  <CAS> (1,420)
113558-15-9

>  <URL> (1,420)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/07292114242D

 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
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   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> (1,421)
1907

>  <Formula> (1,421)
C17H24O9

>  <MolWeight> (1,421)
372.36706

>  <Cat> (1,421)
S3841

>  <Name> (1,421)
Eleutheroside B

>  <Synonyms> (1,421)
syringin, Syringoside, Lilacin

>  <Target> (1,421)
Others

>  <Form> (1,421)
free base

>  <CAS> (1,421)
118-34-3

>  <URL> (1,421)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/07292114242D

 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> (1,422)
1908

>  <Formula> (1,422)
C21H20O12

>  <MolWeight> (1,422)
464.3763

>  <Cat> (1,422)
S3842

>  <Name> (1,422)
Isoquercitrin

>  <Synonyms> (1,422)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (1,422)
Wnt/¦Â-catenin

>  <Form> (1,422)
free base

>  <CAS> (1,422)
482-35-9

>  <URL> (1,422)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/07292114242D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
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 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
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 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
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 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
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 42 44  1  0  0  0  0
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  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (1,423)
1909

>  <Formula> (1,423)
C40H58O4

>  <MolWeight> (1,423)
602.88612

>  <Cat> (1,423)
S3957

>  <Name> (1,423)
Gamma-Oryzanol

>  <Synonyms> (1,423)
N/A

>  <Target> (1,423)
Others

>  <Form> (1,423)
free base

>  <CAS> (1,423)
11042-64-1

>  <URL> (1,423)
http://www.selleckchem.com/products/gamma-oryzanol.html

$$$$
S3968 Histamine.cdx
csChFnd80/07292114242D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,424)
1911

>  <Formula> (1,424)
C5H9N3

>  <MolWeight> (1,424)
111.14506

>  <Cat> (1,424)
S3968

>  <Name> (1,424)
Histamine

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
Histamine receptor

>  <Form> (1,424)
free base

>  <CAS> (1,424)
51-45-6

>  <URL> (1,424)
http://www.selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/07292114242D

 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> (1,425)
1912

>  <Formula> (1,425)
C19H17NaO6S

>  <MolWeight> (1,425)
396.38945

>  <Cat> (1,425)
S3766

>  <Name> (1,425)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (1,425)
N/A

>  <Target> (1,425)
CYP3A4

>  <Form> (1,425)
sodium salt

>  <CAS> (1,425)
69659-80-9

>  <URL> (1,425)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3769 Palmatine.cdx
csChFnd80/07292114242D

 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> (1,426)
1913

>  <Formula> (1,426)
C21H22NO4+

>  <MolWeight> (1,426)
352.40368

>  <Cat> (1,426)
S3769

>  <Name> (1,426)
Palmatine

>  <Synonyms> (1,426)
Berbericinine, Burasaine

>  <Target> (1,426)
AChE,BChE 

>  <Form> (1,426)
free base

>  <CAS> (1,426)
3486-67-7

>  <URL> (1,426)
http://www.selleckchem.com/products/palmatine.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/07292114242D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,427)
1914

>  <Formula> (1,427)
C7H13NO2

>  <MolWeight> (1,427)
143.18362

>  <Cat> (1,427)
S3771

>  <Name> (1,427)
Stachydrine

>  <Synonyms> (1,427)
	Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (1,427)
Others

>  <Form> (1,427)
inner salt

>  <CAS> (1,427)
471-87-4

>  <URL> (1,427)
http://www.selleckchem.com/products/stachydrine.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/07292114242D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   15.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   15.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   13.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    6.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922   10.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    5.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.4308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2709    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    6.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    6.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9488    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.6388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9960    0.6495    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,428)
1916

>  <Formula> (1,428)
C28H35KO10

>  <MolWeight> (1,428)
570.6698

>  <Cat> (1,428)
S3774

>  <Name> (1,428)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
Immunology & Inflammation

>  <Form> (1,428)
potassium salt

>  <CAS> (1,428)
76958-99-1

>  <URL> (1,428)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
Lappaconitine.cdx
csChFnd80/07292114242D

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    6.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338    8.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 11 34  1  1  0  0  0
 17 35  1  1  0  0  0
 32 36  2  0  0  0  0
  8 37  1  1  0  0  0
 17 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  1  0  0  0
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 38 45  1  1  0  0  0
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M  END
>  <Mol_ID> (1,429)
1918

>  <Formula> (1,429)
C32H44N2O8

>  <MolWeight> (1,429)
584.70036

>  <Cat> (1,429)
S2318

>  <Name> (1,429)
Lappaconitine

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
Sodium channel 

>  <Form> (1,429)
free base

>  <CAS> (1,429)
32854-75-4

>  <URL> (1,429)
http://www.selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/07292114242D

 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
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    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,430)
1919

>  <Formula> (1,430)
C8H8O4

>  <MolWeight> (1,430)
168.14672

>  <Cat> (1,430)
S3759

>  <Name> (1,430)
Norcantharidin

>  <Synonyms> (1,430)
Endothall anhydride

>  <Target> (1,430)
c-Met,EGFR

>  <Form> (1,430)
free base

>  <CAS> (1,430)
29745-04-8

>  <URL> (1,430)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/07292114242D

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    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,431)
1921

>  <Formula> (1,431)
C19H24ClNO4

>  <MolWeight> (1,431)
365.85116

>  <Cat> (1,431)
S3758

>  <Name> (1,431)
Sinomenine hydrochloride

>  <Synonyms> (1,431)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (1,431)
Immunology & Inflammation

>  <Form> (1,431)
hydrochloride

>  <CAS> (1,431)
6080-33-7

>  <URL> (1,431)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3760 Stachydrine hydrochloride.cdx
csChFnd80/07292114242D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.2655    1.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5723    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1871    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6199    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0619    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
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  4 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,432)
1922

>  <Formula> (1,432)
C7H14ClNO2

>  <MolWeight> (1,432)
179.64456

>  <Cat> (1,432)
S3760

>  <Name> (1,432)
Stachydrine hydrochloride

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
Others

>  <Form> (1,432)
chloride

>  <CAS> (1,432)
4136-37-2

>  <URL> (1,432)
http://www.selleckchem.com/products/stachydrine-hydrochloride.html

$$$$
S3784 Obacunone.cdx
csChFnd80/07292114242D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,433)
1927

>  <Formula> (1,433)
C26H30O7

>  <MolWeight> (1,433)
454.5122

>  <Cat> (1,433)
S3784

>  <Name> (1,433)
Obacunone

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
Nrf2,Aromatase

>  <Form> (1,433)
free base

>  <CAS> (1,433)
751-03-1

>  <URL> (1,433)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,434)
1928

>  <Formula> (1,434)
C20H20O4

>  <MolWeight> (1,434)
324.3704

>  <Cat> (1,434)
S3786

>  <Name> (1,434)
Glabridin

>  <Synonyms> (1,434)
Q-100692, KB-289522, LS-176045

>  <Target> (1,434)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (1,434)
free base

>  <CAS> (1,434)
59870-68-7

>  <URL> (1,434)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,435)
1929

>  <Formula> (1,435)
C24H28O11

>  <MolWeight> (1,435)
492.47252

>  <Cat> (1,435)
S3787

>  <Name> (1,435)
Picroside I

>  <Synonyms> (1,435)
6'-Cinnamoylcatalpol

>  <Target> (1,435)
Antifection

>  <Form> (1,435)
free base

>  <CAS> (1,435)
27409-30-9

>  <URL> (1,435)
http://www.selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,436)
1930

>  <Formula> (1,436)
C32H46O16

>  <MolWeight> (1,436)
686.69804

>  <Cat> (1,436)
S3780

>  <Name> (1,436)
Secoisolariciresinol diglucoside

>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
Others

>  <Form> (1,436)
free base

>  <CAS> (1,436)
148244-82-0

>  <URL> (1,436)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3911 Veratramine.cdx
csChFnd80/07292114242D

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    4.8426    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1178    7.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
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  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> (1,437)
1931

>  <Formula> (1,437)
C27H39NO2

>  <MolWeight> (1,437)
409.60406

>  <Cat> (1,437)
S3911

>  <Name> (1,437)
Veratramine

>  <Synonyms> (1,437)
NSC 17821, NSC 23880

>  <Target> (1,437)
Sodium Channel

>  <Form> (1,437)
free base

>  <CAS> (1,437)
60-70-8

>  <URL> (1,437)
http://www.selleckchem.com/products/veratramine.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/07292114242D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.0305    4.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6695    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6489    5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0518    6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    6.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8235    4.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    6.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  1  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
  1 24  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,438)
1932

>  <Formula> (1,438)
C18H21NO4

>  <MolWeight> (1,438)
315.36364

>  <Cat> (1,438)
S3912

>  <Name> (1,438)
Cephalotaxine

>  <Synonyms> (1,438)
N/A

>  <Target> (1,438)
Others

>  <Form> (1,438)
free base

>  <CAS> (1,438)
24316-19-6

>  <URL> (1,438)
http://www.selleckchem.com/products/cephalotaxine.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,439)
1934

>  <Formula> (1,439)
C15H12O4

>  <MolWeight> (1,439)
256.25338

>  <Cat> (1,439)
S3929

>  <Name> (1,439)
Liquiritigenin

>  <Synonyms> (1,439)
4',7-Dihydroxyflavanone

>  <Target> (1,439)
ER¦Â,VEGF

>  <Form> (1,439)
free base

>  <CAS> (1,439)
578-86-9

>  <URL> (1,439)
http://www.selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/07292114242D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    5.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0948    4.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    6.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3072    3.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5271    5.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,440)
1935

>  <Formula> (1,440)
C21H22O9

>  <MolWeight> (1,440)
418.39398

>  <Cat> (1,440)
S3930

>  <Name> (1,440)
Liquiritin

>  <Synonyms> (1,440)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (1,440)
Others

>  <Form> (1,440)
free base

>  <CAS> (1,440)
551-15-5

>  <URL> (1,440)
http://www.selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/07292114242D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7623    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,441)
1936

>  <Formula> (1,441)
C21H22O11

>  <MolWeight> (1,441)
450.39278

>  <Cat> (1,441)
S3932

>  <Name> (1,441)
Astilbin

>  <Synonyms> (1,441)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (1,441)
Immunology & Inflammation related

>  <Form> (1,441)
free base

>  <CAS> (1,441)
29838-67-3

>  <URL> (1,441)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/07292114242D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.7417    5.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    5.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5849    6.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    7.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    2.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    7.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.6064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4829    2.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163    7.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    9.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    1.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,442)
1940

>  <Formula> (1,442)
C10H12N4O4

>  <MolWeight> (1,442)
252.22668

>  <Cat> (1,442)
S3757

>  <Name> (1,442)
2'-Deoxyinosine

>  <Synonyms> (1,442)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (1,442)
Others

>  <Form> (1,442)
free base

>  <CAS> (1,442)
890-38-0

>  <URL> (1,442)
http://www.selleckchem.com/products/2-deoxyinosine.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/07292114242D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492    3.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2956    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1059    2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    3.4858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4826    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    4.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    2.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  1  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,443)
1941

>  <Formula> (1,443)
C30H48O4

>  <MolWeight> (1,443)
472.69972

>  <Cat> (1,443)
S3837

>  <Name> (1,443)
Echinocystic acid

>  <Synonyms> (1,443)
N/A

>  <Target> (1,443)
Immunology & Inflammation

>  <Form> (1,443)
free base

>  <CAS> (1,443)
510-30-5

>  <URL> (1,443)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3844 Rosavin.cdx
csChFnd80/07292114242D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2707    3.5034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4805    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    2.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0583    4.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    3.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4812    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    1.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    2.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8968    4.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8968    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1095    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    3.5067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    5.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3218    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.2031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4171    2.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5343    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7474    5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9595    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9556    6.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1675    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1684    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  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  1  0  0  0
  6  9  1  0  0  0  0
 12  8  1  1  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 12 15  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
 15 19  1  6  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,444)
1942

>  <Formula> (1,444)
C20H28O10

>  <MolWeight> (1,444)
428.43032

>  <Cat> (1,444)
S3844

>  <Name> (1,444)
Rosavin

>  <Synonyms> (1,444)
N/A

>  <Target> (1,444)
Others

>  <Form> (1,444)
free base

>  <CAS> (1,444)
84954-92-7

>  <URL> (1,444)
http://www.selleckchem.com/products/rosavin.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/07292114242D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
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 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,445)
1943

>  <Formula> (1,445)
C18H16O7

>  <MolWeight> (1,445)
344.31544

>  <Cat> (1,445)
S3846

>  <Name> (1,445)
Eupatilin

>  <Synonyms> (1,445)
NSC 122413

>  <Target> (1,445)
Others

>  <Form> (1,445)
free base

>  <CAS> (1,445)
22368-21-4

>  <URL> (1,445)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/07292114242D

  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> (1,446)
1949

>  <Formula> (1,446)
C3H6N2O2

>  <MolWeight> (1,446)
102.09194

>  <Cat> (1,446)
S3945

>  <Name> (1,446)
L-Cycloserine

>  <Synonyms> (1,446)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (1,446)
3-ketodihydrosphingosine synthetase

>  <Form> (1,446)
free base

>  <CAS> (1,446)
339-72-0

>  <URL> (1,446)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/07292114242D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4891    6.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    7.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2178   15.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   18.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    9.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
 16 20  1  1  0  0  0
 15 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (1,447)
1951

>  <Formula> (1,447)
C48H82O18

>  <MolWeight> (1,447)
947.15388

>  <Cat> (1,447)
S3811

>  <Name> (1,447)
Ginsenoside Re

>  <Synonyms> (1,447)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (1,447)
Others

>  <Form> (1,447)
free base

>  <CAS> (1,447)
52286-59-6

>  <URL> (1,447)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/07292114242D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8705    1.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374    2.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    3.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    4.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    4.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2831    4.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    5.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    7.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    7.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0330    6.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    8.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    7.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  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  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,448)
1952

>  <Formula> (1,448)
C16H23NO6

>  <MolWeight> (1,448)
325.35692

>  <Cat> (1,448)
S3812

>  <Name> (1,448)
Monocrotaline

>  <Synonyms> (1,448)
Crotaline

>  <Target> (1,448)
Others

>  <Form> (1,448)
free base

>  <CAS> (1,448)
315-22-0

>  <URL> (1,448)
http://www.selleckchem.com/products/monocrotaline.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/07292114242D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,449)
1953

>  <Formula> (1,449)
C6H6O3

>  <MolWeight> (1,449)
126.11004

>  <Cat> (1,449)
S3885

>  <Name> (1,449)
Pyrogallol

>  <Synonyms> (1,449)
1,2,3-trihydroxybenzene

>  <Target> (1,449)
ROS

>  <Form> (1,449)
free base

>  <CAS> (1,449)
87-66-1

>  <URL> (1,449)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/07292114242D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    3.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  1  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,450)
1955

>  <Formula> (1,450)
C6H14O6

>  <MolWeight> (1,450)
182.17176

>  <Cat> (1,450)
S3887

>  <Name> (1,450)
L-Rhamnose monohydrate

>  <Synonyms> (1,450)
6-deoxy-L-mannose monohydrate

>  <Target> (1,450)
Others

>  <Form> (1,450)
hydrate

>  <CAS> (1,450)
6155-35-7

>  <URL> (1,450)
http://www.selleckchem.com/products/l-rhamnose-monohydrate.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/07292114242D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6311    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3323    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,451)
1956

>  <Formula> (1,451)
C17H18O3

>  <MolWeight> (1,451)
270.32302

>  <Cat> (1,451)
S3888

>  <Name> (1,451)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (1,451)
MR-3

>  <Target> (1,451)
Others

>  <Form> (1,451)
free base

>  <CAS> (1,451)
22255-22-7

>  <URL> (1,451)
http://www.selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3889 Arteether.cdx
csChFnd80/07292114242D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5128    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6694    6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6024    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3499    9.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,452)
1957

>  <Formula> (1,452)
C17H28O5

>  <MolWeight> (1,452)
312.40122

>  <Cat> (1,452)
S3889

>  <Name> (1,452)
Arteether

>  <Synonyms> (1,452)
N/A

>  <Target> (1,452)
Others

>  <Form> (1,452)
free base

>  <CAS> (1,452)
75887-54-6

>  <URL> (1,452)
http://www.selleckchem.com/products/arteether.html

$$$$
S3890 Leonurine.cdx
csChFnd80/07292114242D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3471    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    4.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2119    4.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9223    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
 13  1  1  0  0  0  0
  2  8  2  0  0  0  0
  6  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
 15  3  1  0  0  0  0
  8  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 11  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  6  1  0  0  0  0
 11 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 21  1  0  0  0  0
 22 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,453)
1958

>  <Formula> (1,453)
C14H21N3O5

>  <MolWeight> (1,453)
311.33364

>  <Cat> (1,453)
S3890

>  <Name> (1,453)
Leonurine

>  <Synonyms> (1,453)
N/A

>  <Target> (1,453)
Others

>  <Form> (1,453)
free base

>  <CAS> (1,453)
24697-74-3

>  <URL> (1,453)
http://www.selleckchem.com/products/leonurine.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/07292114242D

 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> (1,454)
1959

>  <Formula> (1,454)
C11H6O3

>  <MolWeight> (1,454)
186.16354

>  <Cat> (1,454)
S3892

>  <Name> (1,454)
Isopsoralen

>  <Synonyms> (1,454)
angelicin

>  <Target> (1,454)
Immunology & Inflammation related

>  <Form> (1,454)
free base

>  <CAS> (1,454)
523-50-2

>  <URL> (1,454)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/07292114242D

 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
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  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  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
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  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> (1,455)
1961

>  <Formula> (1,455)
C15H22O2

>  <MolWeight> (1,455)
234.33398

>  <Cat> (1,455)
S3874

>  <Name> (1,455)
Curcumenol

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
NF-¦ÊB

>  <Form> (1,455)
free base

>  <CAS> (1,455)
19431-84-6

>  <URL> (1,455)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/07292114242D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,456)
1962

>  <Formula> (1,456)
C16H14O4

>  <MolWeight> (1,456)
270.27996

>  <Cat> (1,456)
S3875

>  <Name> (1,456)
Alpinetin

>  <Synonyms> (1,456)
N/A

>  <Target> (1,456)
Others

>  <Form> (1,456)
free base

>  <CAS> (1,456)
36052-37-6

>  <URL> (1,456)
http://www.selleckchem.com/products/alpinetin.html

$$$$
S3883 Protopine.cdx
csChFnd80/07292114242D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,457)
1966

>  <Formula> (1,457)
C20H19NO5

>  <MolWeight> (1,457)
353.36856

>  <Cat> (1,457)
S3883

>  <Name> (1,457)
Protopine

>  <Synonyms> (1,457)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (1,457)
Calcium channel/Histamine Receptor

>  <Form> (1,457)
free base

>  <CAS> (1,457)
130-86-9

>  <URL> (1,457)
http://www.selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/07292114242D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,458)
1967

>  <Formula> (1,458)
C20H20NO4+

>  <MolWeight> (1,458)
338.3771

>  <Cat> (1,458)
S3884

>  <Name> (1,458)
Jatrorrhizine

>  <Synonyms> (1,458)
neprotin, Yatrorizine

>  <Target> (1,458)
AChE

>  <Form> (1,458)
free base

>  <CAS> (1,458)
3621-38-3

>  <URL> (1,458)
http://www.selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/07292114242D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,459)
1968

>  <Formula> (1,459)
C16H18ClNO4

>  <MolWeight> (1,459)
323.77142

>  <Cat> (1,459)
S3800

>  <Name> (1,459)
Lycorine hydrochloride

>  <Synonyms> (1,459)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (1,459)
HCV proteases

>  <Form> (1,459)
hydrochloride

>  <CAS> (1,459)
2188-68-3

>  <URL> (1,459)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/07292114242D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,460)
1969

>  <Formula> (1,460)
C7H8ClNO2

>  <MolWeight> (1,460)
173.59692

>  <Cat> (1,460)
S3802

>  <Name> (1,460)
Trigonelline Hydrochloride

>  <Synonyms> (1,460)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (1,460)
Others

>  <Form> (1,460)
chloride

>  <CAS> (1,460)
6138-41-6

>  <URL> (1,460)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/07292114242D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,461)
1971

>  <Formula> (1,461)
C24H26O6

>  <MolWeight> (1,461)
410.45964

>  <Cat> (1,461)
S3804

>  <Name> (1,461)
Alpha-Mangostin

>  <Synonyms> (1,461)
N/A

>  <Target> (1,461)
Others

>  <Form> (1,461)
free base

>  <CAS> (1,461)
1551491

>  <URL> (1,461)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/07292114242D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,462)
1972

>  <Formula> (1,462)
C20H28O4

>  <MolWeight> (1,462)
332.43392

>  <Cat> (1,462)
S3807

>  <Name> (1,462)
Dehydroandrographolide

>  <Synonyms> (1,462)
N/A

>  <Target> (1,462)
Others

>  <Form> (1,462)
free base

>  <CAS> (1,462)
134418-28-3

>  <URL> (1,462)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/07292114242D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,463)
1973

>  <Formula> (1,463)
C19H18O11

>  <MolWeight> (1,463)
422.33962

>  <Cat> (1,463)
S3808

>  <Name> (1,463)
Mangiferin

>  <Synonyms> (1,463)
Alpizarin, Chinomin, Hedysarid

>  <Target> (1,463)
Others

>  <Form> (1,463)
free base

>  <CAS> (1,463)
4773-96-0

>  <URL> (1,463)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/07292114242D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    3.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    5.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    3.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    4.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    6.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142    3.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,464)
1974

>  <Formula> (1,464)
C16H14O4

>  <MolWeight> (1,464)
270.27996

>  <Cat> (1,464)
S3809

>  <Name> (1,464)
Imperatorin

>  <Synonyms> (1,464)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (1,464)
Calcium channel

>  <Form> (1,464)
free base

>  <CAS> (1,464)
482-44-0

>  <URL> (1,464)
http://www.selleckchem.com/products/imperatorin.html

$$$$
S3915 Gracillin.cdx
csChFnd80/07292114242D

 70 78  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.6800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    7.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,465)
1976

>  <Formula> (1,465)
C45H72O17

>  <MolWeight> (1,465)
885.04298

>  <Cat> (1,465)
S3915

>  <Name> (1,465)
Gracillin

>  <Synonyms> (1,465)
N/A

>  <Target> (1,465)
Others

>  <Form> (1,465)
free base

>  <CAS> (1,465)
19083-00-2

>  <URL> (1,465)
http://www.selleckchem.com/products/gracillin.html

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,466)
1977

>  <Formula> (1,466)
C65H106O32

>  <MolWeight> (1,466)
1399.51794

>  <Cat> (1,466)
S3916

>  <Name> (1,466)
Macranthoidin B

>  <Synonyms> (1,466)
 Macranthoiside I

>  <Target> (1,466)
Others

>  <Form> (1,466)
free base

>  <CAS> (1,466)
136849-88-2

>  <URL> (1,466)
http://www.selleckchem.com/products/macranthoidin-b.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/07292114242D

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   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (1,467)
1979

>  <Formula> (1,467)
C41H68O14

>  <MolWeight> (1,467)
784.97022

>  <Cat> (1,467)
S3901

>  <Name> (1,467)
Astragaloside IV

>  <Synonyms> (1,467)
AST-IV, AS-IV

>  <Target> (1,467)
Others

>  <Form> (1,467)
free base

>  <CAS> (1,467)
84687-43-4

>  <URL> (1,467)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/07292114242D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (1,468)
1980

>  <Formula> (1,468)
C15H26O

>  <MolWeight> (1,468)
222.36634

>  <Cat> (1,468)
S3778

>  <Name> (1,468)
Patchouli alcohol

>  <Synonyms> (1,468)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (1,468)
Immunology & Inflammation related

>  <Form> (1,468)
free base

>  <CAS> (1,468)
5986-55-0

>  <URL> (1,468)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/07292114242D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,469)
1983

>  <Formula> (1,469)
C8H8O5

>  <MolWeight> (1,469)
184.14612

>  <Cat> (1,469)
S3790

>  <Name> (1,469)
Methyl gallate

>  <Synonyms> (1,469)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (1,469)
Immunology & Inflammation related

>  <Form> (1,469)
free base

>  <CAS> (1,469)
99-24-1

>  <URL> (1,469)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3794 Palmitic acid.cdx
csChFnd80/07292114242D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,470)
1985

>  <Formula> (1,470)
C16H32O2

>  <MolWeight> (1,470)
256.42408

>  <Cat> (1,470)
S3794

>  <Name> (1,470)
Palmitic acid

>  <Synonyms> (1,470)
hexadecanoic acid, Cetylic acid

>  <Target> (1,470)
Others

>  <Form> (1,470)
free base

>  <CAS> (1,470)
21096

>  <URL> (1,470)
http://www.selleckchem.com/products/palmitic-acid.html

$$$$

csChFnd80/07292114242D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5667    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4445    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5667    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7333    2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2223    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    4.7334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    3.9112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4446    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0000    4.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0446    3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    5.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    5.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    4.7111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 17  1  6  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  5  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
  3 25  1  1  0  0  0
 19  4  1  0  0  0  0
 20  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  8  7  1  0  0  0  0
 15  7  2  0  0  0  0
 23  8  1  0  0  0  0
 13  9  1  0  0  0  0
 12 10  1  0  0  0  0
 10 21  1  1  0  0  0
 11 22  1  6  0  0  0
 11 13  1  0  0  0  0
 16 12  1  0  0  0  0
 18 12  2  0  0  0  0
 13 24  1  6  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,471)
1991

>  <Formula> (1,471)
C20H30O4

>  <MolWeight> (1,471)
334.4498

>  <Cat> (1,471)
S3921

>  <Name> (1,471)
Lathyrol

>  <Synonyms> (1,471)
N/A

>  <Target> (1,471)
Others

>  <Form> (1,471)
free base

>  <CAS> (1,471)
34420-19-4

>  <URL> (1,471)
http://www.selleckchem.com/products/lathyrol.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/07292114242D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,472)
1992

>  <Formula> (1,472)
C48H82O18

>  <MolWeight> (1,472)
947.15388

>  <Cat> (1,472)
S3931

>  <Name> (1,472)
Ginsenoside Rd

>  <Synonyms> (1,472)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (1,472)
Others

>  <Form> (1,472)
free base

>  <CAS> (1,472)
52705-93-8

>  <URL> (1,472)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,473)
1993

>  <Formula> (1,473)
C23H28O13

>  <MolWeight> (1,473)
512.46062

>  <Cat> (1,473)
S3765

>  <Name> (1,473)
Picroside II

>  <Synonyms> (1,473)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (1,473)
Immunology & Inflammation related

>  <Form> (1,473)
free base

>  <CAS> (1,473)
39012-20-9

>  <URL> (1,473)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S4754 Betulin.cdx
csChFnd80/07292114242D

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  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,474)
1994

>  <Formula> (1,474)
C30H50O2

>  <MolWeight> (1,474)
442.7168

>  <Cat> (1,474)
S4754

>  <Name> (1,474)
Betulin

>  <Synonyms> (1,474)
betulinol, betuline, betulinic alcohol

>  <Target> (1,474)
Others

>  <Form> (1,474)
free base

>  <CAS> (1,474)
473-98-3

>  <URL> (1,474)
http://www.selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/07292114242D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,475)
1995

>  <Formula> (1,475)
C22H18O10

>  <MolWeight> (1,475)
442.37232

>  <Cat> (1,475)
S3925

>  <Name> (1,475)
(-)-Epicatechin gallate

>  <Synonyms> (1,475)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (1,475)
Others

>  <Form> (1,475)
free base

>  <CAS> (1,475)
1257-08-5

>  <URL> (1,475)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/07292114242D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    8.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    7.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6220    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6209    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459    4.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2578    4.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0436    7.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    6.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 22  1  6  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 30 32  1  0  0  0  0
 32 35  1  1  0  0  0
 33 36  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,476)
1996

>  <Formula> (1,476)
C27H34O11

>  <MolWeight> (1,476)
534.55226

>  <Cat> (1,476)
S3926

>  <Name> (1,476)
Forsythin

>  <Synonyms> (1,476)
Phillyrin

>  <Target> (1,476)
Others

>  <Form> (1,476)
free base

>  <CAS> (1,476)
487-41-2

>  <URL> (1,476)
http://www.selleckchem.com/products/forsythin.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4764    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    1.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0546    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6873    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0546    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    6.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    4.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  2  0  0  0  0
 12  1  1  0  0  0  0
  4  2  1  0  0  0  0
 18  2  1  0  0  0  0
  3 10  1  1  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  4 15  1  6  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6 20  1  1  0  0  0
 11  6  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  1  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  6  0  0  0
 16 12  1  0  0  0  0
 17 12  2  0  0  0  0
 13 24  1  1  0  0  0
 21 15  2  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  0  0  0  0
  2 26  1  1  0  0  0
M  END
>  <Mol_ID> (1,477)
1997

>  <Formula> (1,477)
C16H22O10

>  <MolWeight> (1,477)
374.33988

>  <Cat> (1,477)
S3927

>  <Name> (1,477)
Swertiamarin

>  <Synonyms> (1,477)
Swertiamarin

>  <Target> (1,477)
Others

>  <Form> (1,477)
free base

>  <CAS> (1,477)
17388-39-5

>  <URL> (1,477)
http://www.selleckchem.com/products/swertiamarin.html

$$$$
S3928 Baccatin ¢ó.cdx
csChFnd80/07292114242D

 44 48  0  0  0  0  0  0  0  0999 V2000
    5.1610    6.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7007    6.2255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2418    5.2649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1078    7.3949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0303    7.6100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1437    6.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    4.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    5.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8271    3.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    7.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    8.2415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0315    9.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5644    7.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    8.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2441    4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2121    3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    7.2484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7046    9.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    9.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603    5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5809    3.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    6.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    4.9627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7903    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Synonyms> (1,478)
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>  <Target> (1,478)
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>  <Form> (1,478)
free base

>  <CAS> (1,478)
27548-93-2

>  <URL> (1,478)
http://www.selleckchem.com/products/Baccatin-iii.html

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>  <Mol_ID> (1,479)
1999

>  <Formula> (1,479)
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>  <MolWeight> (1,479)
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>  <Cat> (1,479)
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>  <Name> (1,479)
Nicergoline

>  <Synonyms> (1,479)
N/A

>  <Target> (1,479)
Androgen Receptor

>  <Form> (1,479)
free base

>  <CAS> (1,479)
27848-84-6

>  <URL> (1,479)
http://www.selleckchem.com/products/nicergoline.html

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>  <Mol_ID> (1,480)
2001

>  <Formula> (1,480)
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>  <MolWeight> (1,480)
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>  <Cat> (1,480)
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>  <Name> (1,480)
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>  <Synonyms> (1,480)
N/A

>  <Target> (1,480)
TGF-beta/Smad

>  <Form> (1,480)
Free Base

>  <CAS> (1,480)
700874-71-1 

>  <URL> (1,480)
http://www.selleckchem.com/products/ly2109761.html

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>  <Mol_ID> (1,481)
2002

>  <Formula> (1,481)
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>  <MolWeight> (1,481)
412.4190832

>  <Cat> (1,481)
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>  <Name> (1,481)
Capmatinib (INCB28060)

>  <Synonyms> (1,481)
N/A

>  <Target> (1,481)
c-Met 

>  <Form> (1,481)
Free Base

>  <CAS> (1,481)
1029712-80-8

>  <URL> (1,481)
http://www.selleckchem.com/products/incb28060.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,482)
2003

>  <Formula> (1,482)
C28H62Cl8N8

>  <MolWeight> (1,482)
794.46948

>  <Cat> (1,482)
S3013

>  <Name> (1,482)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (1,482)
AMD3100 

>  <Target> (1,482)
CXCR

>  <Form> (1,482)
Octahydrochloride 

>  <CAS> (1,482)
155148-31-5

>  <URL> (1,482)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Aloperine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,483)
2004

>  <Formula> (1,483)
C15H24N2

>  <MolWeight> (1,483)
232.36446

>  <Cat> (1,483)
S2420

>  <Name> (1,483)
Aloperine

>  <Synonyms> (1,483)
N/A 

>  <Target> (1,483)
Others

>  <Form> (1,483)
Free Base

>  <CAS> (1,483)
56293-29-9

>  <URL> (1,483)
http://www.selleckchem.com/products/aloperine.html

$$$$
LY364947.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,484)
2005

>  <Formula> (1,484)
C17H12N4

>  <MolWeight> (1,484)
272.30398

>  <Cat> (1,484)
S2805

>  <Name> (1,484)
LY364947

>  <Synonyms> (1,484)
N/A

>  <Target> (1,484)
TGF-beta/Smad

>  <Form> (1,484)
Free Base

>  <CAS> (1,484)
396129-53-6

>  <URL> (1,484)
http://www.selleckchem.com/products/ly364947.html

$$$$
Leucovorin Calcium.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,485)
2006

>  <Formula> (1,485)
C20H31CaN7O12

>  <MolWeight> (1,485)
601.57784

>  <Cat> (1,485)
S1236

>  <Name> (1,485)
Leucovorin Calcium Pentahydrate

>  <Synonyms> (1,485)
Calcium, Calcium Folinatc, Citrovorum Factor 

>  <Target> (1,485)
Others

>  <Form> (1,485)
Hydrate

>  <CAS> (1,485)
6035-45-6

>  <URL> (1,485)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

$$$$
Torin 1.cdx
csChFnd80/07292114242D

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    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  1 10  1  0  0  0  0
  5 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
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  2 15  2  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 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
 16 25  1  0  0  0  0
 20 25  1  0  0  0  0
 12 18  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
 26 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 32  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 39 42  1  0  0  0  0
 29 36  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,486)
2007

>  <Formula> (1,486)
C35H28F3N5O2

>  <MolWeight> (1,486)
607.6243296

>  <Cat> (1,486)
S2827

>  <Name> (1,486)
Torin 1

>  <Synonyms> (1,486)
N/A 

>  <Target> (1,486)
mTOR

>  <Form> (1,486)
Free Base

>  <CAS> (1,486)
1222998-36-8

>  <URL> (1,486)
http://www.selleckchem.com/products/torin-1.html

$$$$
Ibandronate sodium.cdx
csChFnd80/07292114242D

 21 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    5.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.5673    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    4.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939    6.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1862    6.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    3.0811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126    3.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    0.3646    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
  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
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,487)
2008

>  <Formula> (1,487)
C9H25NNaO8P2

>  <MolWeight> (1,487)
360.233992

>  <Cat> (1,487)
S3148

>  <Name> (1,487)
Ibandronate sodium

>  <Synonyms> (1,487)
N/A 

>  <Target> (1,487)
Others

>  <Form> (1,487)
Sodium

>  <CAS> (1,487)
138926-19-9

>  <URL> (1,487)
http://www.selleckchem.com/products/ibandronate-sodium.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/07292114242D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,488)
2009

>  <Formula> (1,488)
C6H15ClN4O2

>  <MolWeight> (1,488)
210.6619

>  <Cat> (1,488)
S3174

>  <Name> (1,488)
L-Arginine HCl

>  <Synonyms> (1,488)
N/A 

>  <Target> (1,488)
NOS

>  <Form> (1,488)
HCl

>  <CAS> (1,488)
1119-34-2

>  <URL> (1,488)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Palonosetron HCl.cdx
csChFnd80/07292114242D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1996    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    2.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1005    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    4.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    3.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0804    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    6.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17  2  1  1  0  0  0
  4 23  1  6  0  0  0
 17 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,489)
2011

>  <Formula> (1,489)
C19H25ClN2O

>  <MolWeight> (1,489)
332.8676

>  <Cat> (1,489)
S3050

>  <Name> (1,489)
Palonosetron HCl

>  <Synonyms> (1,489)
N/A 

>  <Target> (1,489)
5-HT Receptor

>  <Form> (1,489)
HCL

>  <CAS> (1,489)
135729-62-3

>  <URL> (1,489)
http://www.selleckchem.com/products/palonosetron-hcl.html

$$$$
TG 100713.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    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
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    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
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
  3 13  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,490)
2012

>  <Formula> (1,490)
C12H10N6O

>  <MolWeight> (1,490)
254.2474

>  <Cat> (1,490)
S2870

>  <Name> (1,490)
TG 100713

>  <Synonyms> (1,490)
N/A

>  <Target> (1,490)
PI3K

>  <Form> (1,490)
Free Base

>  <CAS> (1,490)
925705-73-3

>  <URL> (1,490)
http://www.selleckchem.com/products/tg-100713.html

$$$$
Solifenacin succinate.cdx
csChFnd80/07292114242D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,491)
2013

>  <Formula> (1,491)
C27H32N2O6

>  <MolWeight> (1,491)
480.55278

>  <Cat> (1,491)
S3048

>  <Name> (1,491)
Solifenacin succinate

>  <Synonyms> (1,491)
N/A

>  <Target> (1,491)
AChR

>  <Form> (1,491)
Succinate

>  <CAS> (1,491)
242478-38-2

>  <URL> (1,491)
http://www.selleckchem.com/products/solifenacin-succinate.html

$$$$
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>  <Mol_ID> (1,492)
2015

>  <Formula> (1,492)
C18H17ClN2O3S

>  <MolWeight> (1,492)
376.85718

>  <Cat> (1,492)
S7096

>  <Name> (1,492)
KY02111

>  <Synonyms> (1,492)
N/A

>  <Target> (1,492)
Wnt/beta-catenin

>  <Form> (1,492)
Free Base

>  <CAS> (1,492)
1118807-13-8

>  <URL> (1,492)
https://www.selleckchem.com/products/ky02111.html

$$$$
IPA-3.cdx
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>  <Mol_ID> (1,493)
2016

>  <Formula> (1,493)
C20H14O2S2

>  <MolWeight> (1,493)
350.45396

>  <Cat> (1,493)
S7093

>  <Name> (1,493)
IPA-3

>  <Synonyms> (1,493)
N/A

>  <Target> (1,493)
PAK

>  <Form> (1,493)
Free Base

>  <CAS> (1,493)
42521-82-4

>  <URL> (1,493)
https://www.selleckchem.com/products/ipa-3.html

$$$$
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csChFnd80/07292114242D

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>  <Mol_ID> (1,494)
2017

>  <Formula> (1,494)
C18H18N2O4

>  <MolWeight> (1,494)
326.34652

>  <Cat> (1,494)
S8043

>  <Name> (1,494)
Scriptaid 

>  <Synonyms> (1,494)
Scriptide, GCK 1026

>  <Target> (1,494)
HDAC

>  <Form> (1,494)
Free Base

>  <CAS> (1,494)
287383-59-9

>  <URL> (1,494)
https://www.selleckchem.com/products/scriptaid.html

$$$$
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194423-15-9

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N/A

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MMP

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Free Base

>  <CAS> (1,500)
142880-36-2

>  <URL> (1,500)
https://www.selleckchem.com/products/gm6001.html

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EPZ004777

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>  <Target> (1,501)
Histone Methyltransferase

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Free Base

>  <CAS> (1,501)
1338466-77-5

>  <URL> (1,501)
https://www.selleckchem.com/products/epz004777.html

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1149705-71-4

>  <URL> (1,502)
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> (1,503)
https://www.selleckchem.com/products/p276-00.html

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Src

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Free Base

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172889-26-8

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http://www.selleckchem.com/products/pp1.html

$$$$
CGK 733.cdx
csChFnd80/07292114242D

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C23H18Cl3FN4O3S

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CGK 733

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N/A

>  <Target> (1,505)
ATM/ATR

>  <Form> (1,505)
Free Base

>  <CAS> (1,505)
905973-89-9

>  <URL> (1,505)
http://www.selleckchem.com/products/cgk-733.html

$$$$
Amprolium HCl.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,506)
2030

>  <Formula> (1,506)
C14H20Cl2N4

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Amprolium HCl

>  <Synonyms> (1,506)
N/A

>  <Target> (1,506)
Vitamin

>  <Form> (1,506)
Hydrochloride

>  <CAS> (1,506)
137-88-2

>  <URL> (1,506)
http://www.selleckchem.com/products/amprolium-hcl.html

$$$$
LDK378.cdx
csChFnd80/07292114242D

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ALK

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Free Base

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1032900-25-6

>  <URL> (1,507)
http://www.selleckchem.com/products/ldk378.html

$$$$
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1231930-82-7

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TCID.cdx
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TCID

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DUB

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30675-13-9

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CDK

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220036-08-8

>  <URL> (1,510)
http://www.selleckchem.com/products/nu6027.html

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IU1.cdx
csChFnd80/07292114242D

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Proteasome

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314245-33-5

>  <URL> (1,511)
http://www.selleckchem.com/products/iu1.html

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304909-07-7

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 30 31  1  0  0  0  0
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A   39
3.5H2O
M  END
>  <Mol_ID> (1,513)
2038

>  <Formula> (1,513)
C18H16N8Na2O7RS3

>  <MolWeight> (1,513)
598.54358

>  <Cat> (1,513)
S4158

>  <Name> (1,513)
Ceftriaxone Sodium Trihydrate

>  <Synonyms> (1,513)
N/A

>  <Target> (1,513)
Antifection

>  <Form> (1,513)
Free Base

>  <CAS> (1,513)
104376-79-6

>  <URL> (1,513)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,514)
2039

>  <Formula> (1,514)
C18H32ClN3O8P2

>  <MolWeight> (1,514)
515.862502

>  <Cat> (1,514)
S4157

>  <Name> (1,514)
Chloroquine Phosphate

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
Others

>  <Form> (1,514)
Diphosphate

>  <CAS> (1,514)
50-63-5

>  <URL> (1,514)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
BAM 7.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,515)
2043

>  <Formula> (1,515)
C21H19N5O2S

>  <MolWeight> (1,515)
405.47286

>  <Cat> (1,515)
S7105

>  <Name> (1,515)
BAM7

>  <Synonyms> (1,515)
BAX Activator Molecule 7

>  <Target> (1,515)
Bcl-2

>  <Form> (1,515)
Free Base

>  <CAS> (1,515)
331244-89-4

>  <URL> (1,515)
http://www.selleckchem.com/products/bam7.html

$$$$
CNX-2006.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,516)
2044

>  <Formula> (1,516)
C26H27F4N7O2

>  <MolWeight> (1,516)
545.5318928

>  <Cat> (1,516)
S7206

>  <Name> (1,516)
CNX-2006

>  <Synonyms> (1,516)
N/A

>  <Target> (1,516)
EGFR

>  <Form> (1,516)
Free Base

>  <CAS> (1,516)
1375465-09-0

>  <URL> (1,516)
http://www.selleckchem.com/products/cnx-2006.html

$$$$
GZD824.cdx
csChFnd80/07292114242D

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GZD824 Dimesylate 

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N/A

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Bcr-Abl

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1421783-64-3

>  <URL> (1,517)
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Proteasome

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Free Base

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668467-91-2

>  <URL> (1,518)
http://www.selleckchem.com/products/ldn-57444.html

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N/A

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ROCK

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Free Base

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1342278-01-6

>  <URL> (1,519)
http://www.selleckchem.com/products/rki-1447.html

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Dehydrogenase

>  <Form> (1,520)
Free Base

>  <CAS> (1,520)
1355326-35-0

>  <URL> (1,520)
http://www.selleckchem.com/products/agi-5198.html

$$$$
untitled.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,521)
2049

>  <Formula> (1,521)
C24H25ClN6O

>  <MolWeight> (1,521)
448.9479

>  <Cat> (1,521)
S7106

>  <Name> (1,521)
AZD3463

>  <Synonyms> (1,521)
N/A

>  <Target> (1,521)
ALK

>  <Form> (1,521)
Free Base

>  <CAS> (1,521)
1356962-20-3

>  <URL> (1,521)
http://www.selleckchem.com/products/azd3463.html

$$$$
P005091(P5091) .cdx
csChFnd80/07292114242D

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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
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M  END
>  <Mol_ID> (1,522)
2050

>  <Formula> (1,522)
C12H7Cl2NO3S2

>  <MolWeight> (1,522)
348.22488

>  <Cat> (1,522)
S7132

>  <Name> (1,522)
P5091 (P005091)

>  <Synonyms> (1,522)
N/A

>  <Target> (1,522)
DUB

>  <Form> (1,522)
Free Base

>  <CAS> (1,522)
882257-11-6

>  <URL> (1,522)
http://www.selleckchem.com/products/p5091-p005091.html

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,523)
2052

>  <Formula> (1,523)
C21H44O3

>  <MolWeight> (1,523)
344.57226

>  <Cat> (1,523)
S3982

>  <Name> (1,523)
Batyl alcohol

>  <Synonyms> (1,523)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (1,523)
Immunology & Inflammation related

>  <Form> (1,523)
free base

>  <CAS> (1,523)
544-62-7

>  <URL> (1,523)
http://www.selleckchem.com/products/batyl-alcohol.html

$$$$
S3908 4'-Demethylpodophyllotoxin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,524)
2056

>  <Formula> (1,524)
C21H20O8

>  <MolWeight> (1,524)
400.3787

>  <Cat> (1,524)
S3908

>  <Name> (1,524)
4'-Demethylpodophyllotoxin

>  <Synonyms> (1,524)
N/A

>  <Target> (1,524)
Others

>  <Form> (1,524)
free base

>  <CAS> (1,524)
40505-27-9

>  <URL> (1,524)
http://www.selleckchem.com/products/4-demethylpodophyllotoxin.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,525)
2059

>  <Formula> (1,525)
C15H14O7

>  <MolWeight> (1,525)
306.26746

>  <Cat> (1,525)
S3922

>  <Name> (1,525)
(-)-epigallocatechin

>  <Synonyms> (1,525)
N/A

>  <Target> (1,525)
Others

>  <Form> (1,525)
free base

>  <CAS> (1,525)
970-74-1

>  <URL> (1,525)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,526)
2060

>  <Formula> (1,526)
C42H72O14

>  <MolWeight> (1,526)
801.01268

>  <Cat> (1,526)
S3923

>  <Name> (1,526)
Ginsenoside Rg1

>  <Synonyms> (1,526)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (1,526)
Others

>  <Form> (1,526)
free base

>  <CAS> (1,526)
22427-39-0

>  <URL> (1,526)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/07292114242D

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 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  6  0  0  0
 36 43  2  0  0  0  0
 44 37  1  1  0  0  0
 38 45  1  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  1  0  0  0
 39 45  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  1  0  0  0
 41 48  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (1,527)
2061

>  <Formula> (1,527)
C54H92O23

>  <MolWeight> (1,527)
1109.29448

>  <Cat> (1,527)
S3924

>  <Name> (1,527)
Ginsenoside Rb1

>  <Synonyms> (1,527)
Gypenoside ¢ó

>  <Target> (1,527)
Others

>  <Form> (1,527)
free base

>  <CAS> (1,527)
41753-43-9

>  <URL> (1,527)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/07292114242D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    8.3927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    9.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    4.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9 14  1  6  0  0  0
  7 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,528)
2062

>  <Formula> (1,528)
C21H20O8

>  <MolWeight> (1,528)
400.3787

>  <Cat> (1,528)
S2254

>  <Name> (1,528)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (1,528)
DMEP

>  <Target> (1,528)
Microtubule Associated

>  <Form> (1,528)
free base

>  <CAS> (1,528)
6559-91-7

>  <URL> (1,528)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3868 Harmine.cdx
csChFnd80/07292114242D

 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> (1,529)
2068

>  <Formula> (1,529)
C13H12N2O

>  <MolWeight> (1,529)
212.24718

>  <Cat> (1,529)
S3868

>  <Name> (1,529)
Harmine

>  <Synonyms> (1,529)
telepathine

>  <Target> (1,529)
PPAR¦Ã,MAO-A

>  <Form> (1,529)
free base

>  <CAS> (1,529)
442-51-3

>  <URL> (1,529)
http://www.selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/07292114242D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,530)
2069

>  <Formula> (1,530)
C8H8O4

>  <MolWeight> (1,530)
168.14672

>  <Cat> (1,530)
S3869

>  <Name> (1,530)
Methyl protocatechuate

>  <Synonyms> (1,530)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (1,530)
Others

>  <Form> (1,530)
free base

>  <CAS> (1,530)
2150-43-8

>  <URL> (1,530)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/07292114242D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,531)
2072

>  <Formula> (1,531)
C6H15NO9S

>  <MolWeight> (1,531)
277.2496

>  <Cat> (1,531)
S3850

>  <Name> (1,531)
Glucosamine sulfate

>  <Synonyms> (1,531)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (1,531)
Others

>  <Form> (1,531)
sulfate

>  <CAS> (1,531)
29031-19-4

>  <URL> (1,531)
http://www.selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3851 Camphor.cdx
csChFnd80/07292114242D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,532)
2073

>  <Formula> (1,532)
C10H16O

>  <MolWeight> (1,532)
152.23344

>  <Cat> (1,532)
S3851

>  <Name> (1,532)
Camphor

>  <Synonyms> (1,532)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (1,532)
Others

>  <Form> (1,532)
free base

>  <CAS> (1,532)
76-22-2

>  <URL> (1,532)
http://www.selleckchem.com/products/camphor.html

$$$$
S3856 Allantoin.cdx
csChFnd80/07292114242D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  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
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,533)
2076

>  <Formula> (1,533)
C4H6N4O3

>  <MolWeight> (1,533)
158.11544

>  <Cat> (1,533)
S3856

>  <Name> (1,533)
Allantoin

>  <Synonyms> (1,533)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (1,533)
Others

>  <Form> (1,533)
free base

>  <CAS> (1,533)
97-59-6

>  <URL> (1,533)
http://www.selleckchem.com/products/allantoin.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/07292114242D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,534)
2077

>  <Formula> (1,534)
C7H8O2

>  <MolWeight> (1,534)
124.13722

>  <Cat> (1,534)
S3857

>  <Name> (1,534)
4-Hydroxybenzyl alcohol

>  <Synonyms> (1,534)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (1,534)
Others

>  <Form> (1,534)
free base

>  <CAS> (1,534)
623-05-2

>  <URL> (1,534)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/07292114242D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2084    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6332    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8457    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,535)
2080

>  <Formula> (1,535)
C30H50O5

>  <MolWeight> (1,535)
490.715

>  <Cat> (1,535)
S3894

>  <Name> (1,535)
Cycloastragenol

>  <Synonyms> (1,535)
Cyclogalegigenin, Astramembrangenin

>  <Target> (1,535)
telomerase

>  <Form> (1,535)
free base

>  <CAS> (1,535)
84605-18-5

>  <URL> (1,535)
http://www.selleckchem.com/products/cycloastragenol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/07292114242D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,536)
2081

>  <Formula> (1,536)
C15H24N2O

>  <MolWeight> (1,536)
248.36386

>  <Cat> (1,536)
S3895

>  <Name> (1,536)
Sophoridine

>  <Synonyms> (1,536)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (1,536)
Others

>  <Form> (1,536)
free base

>  <CAS> (1,536)
6882-68-4

>  <URL> (1,536)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3896 DACH-BOC.cdx
csChFnd80/07292114242D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    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  1  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
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   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
    1.2126    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.0951    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
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  6  0  0  0
  7  3  1  0  0  0  0
  9  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  1  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,537)
2082

>  <Formula> (1,537)
C11H22N2O2

>  <MolWeight> (1,537)
214.30458

>  <Cat> (1,537)
S3896

>  <Name> (1,537)
(1R,2R)-trans-N-Boc-1,2-cyclohexanediamine

>  <Synonyms> (1,537)
N/A

>  <Target> (1,537)
Others

>  <Form> (1,537)
free base

>  <CAS> (1,537)
146504-07-6

>  <URL> (1,537)
http://www.selleckchem.com/products/1r-2r-trans-n-boc-1-2-cyclohexanediamine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,538)
2083

>  <Formula> (1,538)
C21H24O6

>  <MolWeight> (1,538)
372.41166

>  <Cat> (1,538)
S3897

>  <Name> (1,538)
(-)-Arctigenin

>  <Synonyms> (1,538)
N/A

>  <Target> (1,538)
Others

>  <Form> (1,538)
free base

>  <CAS> (1,538)
7770-78-7

>  <URL> (1,538)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/07292114242D

 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> (1,539)
2084

>  <Formula> (1,539)
C20H16N2O5

>  <MolWeight> (1,539)
364.35144

>  <Cat> (1,539)
S3898

>  <Name> (1,539)
Hydroxy Camptothecine

>  <Synonyms> (1,539)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (1,539)
DNA topoisomerase I

>  <Form> (1,539)
free base

>  <CAS> (1,539)
64439-81-2

>  <URL> (1,539)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/07292114242D

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    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,540)
2085

>  <Formula> (1,540)
C30H48O4

>  <MolWeight> (1,540)
472.69972

>  <Cat> (1,540)
S3899

>  <Name> (1,540)
Hederagenin

>  <Synonyms> (1,540)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (1,540)
Others

>  <Form> (1,540)
free base

>  <CAS> (1,540)
465-99-6

>  <URL> (1,540)
http://www.selleckchem.com/products/hederagenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/07292114242D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2865    4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0721    3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7153    5.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010    6.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2865    5.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576    4.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    2.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    7.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1261    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    6.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  1 27  1  6  0  0  0
  7  2  1  0  0  0  0
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  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
 18  3  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 11  1  1  0  0  0
 15  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  5 36  1  6  0  0  0
 17  6  1  0  0  0  0
  6 37  1  1  0  0  0
  7 35  1  6  0  0  0
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  8 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 34  1  6  0  0  0
 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 21 10  1  0  0  0  0
 10 22  1  6  0  0  0
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 28 11  1  0  0  0  0
 14 12  1  0  0  0  0
 20 13  1  0  0  0  0
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 19 17  1  0  0  0  0
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 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,541)
2086

>  <Formula> (1,541)
C30H46O3

>  <MolWeight> (1,541)
454.68444

>  <Cat> (1,541)
S3900

>  <Name> (1,541)
Betulonic acid

>  <Synonyms> (1,541)
Liquidambaric acid

>  <Target> (1,541)
Others

>  <Form> (1,541)
free base

>  <CAS> (1,541)
4481-62-3

>  <URL> (1,541)
http://www.selleckchem.com/products/betulonic-acid.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/07292114242D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,542)
2087

>  <Formula> (1,542)
C30H46O3

>  <MolWeight> (1,542)
454.68444

>  <Cat> (1,542)
S3902

>  <Name> (1,542)
Ursonic acid

>  <Synonyms> (1,542)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966

>  <Target> (1,542)
Others

>  <Form> (1,542)
free base

>  <CAS> (1,542)
6246-46-4

>  <URL> (1,542)
http://www.selleckchem.com/products/ursonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/07292114242D

 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
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 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> (1,543)
2088

>  <Formula> (1,543)
C16H17NO4

>  <MolWeight> (1,543)
287.31048

>  <Cat> (1,543)
S3903

>  <Name> (1,543)
Lycorine

>  <Synonyms> (1,543)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (1,543)
acetylcholinesterase 

>  <Form> (1,543)
free base

>  <CAS> (1,543)
476-28-8

>  <URL> (1,543)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/07292114242D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3211    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  2  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,544)
2089

>  <Formula> (1,544)
C16H14O4

>  <MolWeight> (1,544)
270.27996

>  <Cat> (1,544)
S3904

>  <Name> (1,544)
Isoimperatorin

>  <Synonyms> (1,544)
N/A

>  <Target> (1,544)
Others

>  <Form> (1,544)
free base

>  <CAS> (1,544)
482-45-1

>  <URL> (1,544)
http://www.selleckchem.com/products/isoimperatorin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/07292114242D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,545)
2090

>  <Formula> (1,545)
C20H30O3

>  <MolWeight> (1,545)
318.4504

>  <Cat> (1,545)
S3905

>  <Name> (1,545)
Iso-Steviol

>  <Synonyms> (1,545)
N/A

>  <Target> (1,545)
Others

>  <Form> (1,545)
free base

>  <CAS> (1,545)
27975-19-5

>  <URL> (1,545)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S3876 Indigo.cdx
csChFnd80/07292114242D

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    6.8022    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,546)
2091

>  <Formula> (1,546)
C16H10N2O2

>  <MolWeight> (1,546)
262.2628

>  <Cat> (1,546)
S3876

>  <Name> (1,546)
Indigo

>  <Synonyms> (1,546)
Indigotin

>  <Target> (1,546)
Others

>  <Form> (1,546)
free base

>  <CAS> (1,546)
482-89-3

>  <URL> (1,546)
http://www.selleckchem.com/products/indigo.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/07292114242D

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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,547)
2092

>  <Formula> (1,547)
C10H12O2

>  <MolWeight> (1,547)
164.20108

>  <Cat> (1,547)
S4761

>  <Name> (1,547)
Thymoquinone

>  <Synonyms> (1,547)
N/A

>  <Target> (1,547)
Others

>  <Form> (1,547)
free base

>  <CAS> (1,547)
490-91-5

>  <URL> (1,547)
http://www.selleckchem.com/products/thymoquinone.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/07292114242D

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    3.5873    2.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0610    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2715    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1853    2.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    3.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4338    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,548)
2094

>  <Formula> (1,548)
C22H22O11

>  <MolWeight> (1,548)
462.40348

>  <Cat> (1,548)
S3818

>  <Name> (1,548)
Tectoridin

>  <Synonyms> (1,548)
Shekanin

>  <Target> (1,548)
Others

>  <Form> (1,548)
free base

>  <CAS> (1,548)
611-40-5

>  <URL> (1,548)
http://www.selleckchem.com/products/tectoridin.html

$$$$
S4800 Daminozide.cdx
csChFnd80/07292114242D

 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> (1,549)
2098

>  <Formula> (1,549)
C6H12N2O3

>  <MolWeight> (1,549)
160.17108

>  <Cat> (1,549)
S4800

>  <Name> (1,549)
Daminozide

>  <Synonyms> (1,549)
Aminozide, Succinic Acid

>  <Target> (1,549)
PHF8,KDM2A 

>  <Form> (1,549)
free base

>  <CAS> (1,549)
1596-84-5

>  <URL> (1,549)
http://www.selleckchem.com/products/daminozide.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/07292114242D

 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> (1,550)
2100

>  <Formula> (1,550)
C15H14O4

>  <MolWeight> (1,550)
258.26926

>  <Cat> (1,550)
S4779

>  <Name> (1,550)
Menadiol Diacetate

>  <Synonyms> (1,550)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (1,550)
Others

>  <Form> (1,550)
free base

>  <CAS> (1,550)
573-20-6

>  <URL> (1,550)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/07292114242D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,551)
2102

>  <Formula> (1,551)
C10H12O4

>  <MolWeight> (1,551)
196.19988

>  <Cat> (1,551)
S4781

>  <Name> (1,551)
Xanthoxyline

>  <Synonyms> (1,551)
Brevifolin

>  <Target> (1,551)
Others

>  <Form> (1,551)
free base

>  <CAS> (1,551)
90-24-4

>  <URL> (1,551)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/07292114242D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,552)
2104

>  <Formula> (1,552)
C8H7NS

>  <MolWeight> (1,552)
149.21288

>  <Cat> (1,552)
S4783

>  <Name> (1,552)
Benzyl isothiocyanate

>  <Synonyms> (1,552)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (1,552)
Others

>  <Form> (1,552)
free base

>  <CAS> (1,552)
622-78-6

>  <URL> (1,552)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/07292114242D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    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  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
M  END
>  <Mol_ID> (1,553)
2106

>  <Formula> (1,553)
C6H6N2O2

>  <MolWeight> (1,553)
138.12404

>  <Cat> (1,553)
S4785

>  <Name> (1,553)
Nicotinamide N-oxide

>  <Synonyms> (1,553)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (1,553)
Others

>  <Form> (1,553)
free base

>  <CAS> (1,553)
1986-81-8

>  <URL> (1,553)
http://www.selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/07292114242D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    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
    7.2746    2.1000    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 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,554)
2107

>  <Formula> (1,554)
C10H12O5

>  <MolWeight> (1,554)
212.19928

>  <Cat> (1,554)
S4787

>  <Name> (1,554)
Methyl syringate

>  <Synonyms> (1,554)
Syringic Acid Methyl Ester

>  <Target> (1,554)
TRPA1 

>  <Form> (1,554)
free base

>  <CAS> (1,554)
884-35-5

>  <URL> (1,554)
http://www.selleckchem.com/products/methyl-syringate.html

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/07292114242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.1392    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    4.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4064    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    6.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
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 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  8 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,555)
2108

>  <Formula> (1,555)
C11H12N2O3

>  <MolWeight> (1,555)
220.22458

>  <Cat> (1,555)
S4769

>  <Name> (1,555)
L-5-Hydroxytryptophan

>  <Synonyms> (1,555)
L-oxitriptan

>  <Target> (1,555)
Others

>  <Form> (1,555)
free base

>  <CAS> (1,555)
895096

>  <URL> (1,555)
http://www.selleckchem.com/products/l-5-hydroxytryptophan.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/07292114242D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,556)
2109

>  <Formula> (1,556)
C10H12O2

>  <MolWeight> (1,556)
164.20108

>  <Cat> (1,556)
S4771

>  <Name> (1,556)
¦Â-thujaplicin

>  <Synonyms> (1,556)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (1,556)
Others

>  <Form> (1,556)
free base

>  <CAS> (1,556)
499-44-5

>  <URL> (1,556)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/07292114242D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,557)
2110

>  <Formula> (1,557)
C12H16O3

>  <MolWeight> (1,557)
208.25364

>  <Cat> (1,557)
S4772

>  <Name> (1,557)
alpha-Asarone

>  <Synonyms> (1,557)
trans-Asarone

>  <Target> (1,557)
Others

>  <Form> (1,557)
free base

>  <CAS> (1,557)
2883-98-9

>  <URL> (1,557)
http://www.selleckchem.com/products/alpha-asarone.html

$$$$
S4773 Adrenosterone.cdx
csChFnd80/07292114242D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8506    2.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6417    2.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0783    2.1813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8200    4.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    2.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0783    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    5.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    4.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6448    2.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    4.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322    5.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4341    3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    6.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0707    3.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  6  0  0  0
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 10 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,558)
2111

>  <Formula> (1,558)
C19H24O3

>  <MolWeight> (1,558)
300.39206

>  <Cat> (1,558)
S4773

>  <Name> (1,558)
Adrenosterone

>  <Synonyms> (1,558)
Reichstein's substance G, 11-ketoandrostenedione, 11-oxoandrostenedione

>  <Target> (1,558)
Others

>  <Form> (1,558)
free base

>  <CAS> (1,558)
382-45-6

>  <URL> (1,558)
http://www.selleckchem.com/products/adrenosterone.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/07292114242D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
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  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,559)
2115

>  <Formula> (1,559)
C11H8O3

>  <MolWeight> (1,559)
188.17942

>  <Cat> (1,559)
S4777

>  <Name> (1,559)
Plumbagin

>  <Synonyms> (1,559)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (1,559)
Others

>  <Form> (1,559)
free base

>  <CAS> (1,559)
481-42-5

>  <URL> (1,559)
http://www.selleckchem.com/products/plumbagin.html

$$$$
S3830 Protodioscin.cdx
csChFnd80/07292114242D

 78 86  0  0  0  0  0  0  0  0999 V2000
   14.9573    9.7720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9573    8.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3125   10.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6693   10.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6693    7.6840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3125    7.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1057    9.0881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1598   11.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4827    9.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8330   12.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1881    6.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6331    9.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2488    1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   12.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110   12.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663   13.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0423    6.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9195    8.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6693    8.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9343    8.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    6.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9447   11.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3893   12.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 77  1  1  0  0  0
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 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 39 46  1  0  0  0  0
 39 47  1  1  0  0  0
 40 48  1  1  0  0  0
 40 46  1  0  0  0  0
 42 49  1  6  0  0  0
 44 50  1  0  0  0  0
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 46 53  1  6  0  0  0
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 55 49  1  1  0  0  0
 50 56  1  0  0  0  0
 50 57  1  6  0  0  0
 51 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  6  0  0  0
 58 63  1  6  0  0  0
 58 61  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  6  0  0  0
 60 66  1  0  0  0  0
 61 67  1  1  0  0  0
 64 68  1  0  0  0  0
 64 69  1  6  0  0  0
 66 70  1  6  0  0  0
 66 68  1  0  0  0  0
 68 71  1  1  0  0  0
M  END
>  <Mol_ID> (1,560)
2117

>  <Formula> (1,560)
C51H84O22

>  <MolWeight> (1,560)
1049.19946

>  <Cat> (1,560)
S3830

>  <Name> (1,560)
Protodioscin

>  <Synonyms> (1,560)
Furostanol I

>  <Target> (1,560)
Androgen Receptor

>  <Form> (1,560)
free base

>  <CAS> (1,560)
55056-80-9

>  <URL> (1,560)
http://www.selleckchem.com/products/protodioscin.html

$$$$
S4794 Drostanolone Propionate.cdx
csChFnd80/07292114242D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0774    2.8011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8665    3.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2935    3.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0774    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    2.8011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8665    4.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    4.9092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6223    3.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    1.3958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4389    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    5.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4389    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.8011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0504    6.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4131    6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3597    5.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8306    8.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7296    6.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0774    4.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    2.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    6.3018    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
  2 26  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  6  0  0  0
 11 17  1  0  0  0  0
 14 18  1  1  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  6  0  0  0
 17 19  1  0  0  0  0
 18 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  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  7 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,561)
2118

>  <Formula> (1,561)
C23H36O3

>  <MolWeight> (1,561)
360.53014

>  <Cat> (1,561)
S4794

>  <Name> (1,561)
Drostanolone Propionate

>  <Synonyms> (1,561)
dromostanolone propionate, NSC-12198, Drostanolone 17¦Â-propionate

>  <Target> (1,561)
Androgen Receptor

>  <Form> (1,561)
free base

>  <CAS> (1,561)
521-12-0

>  <URL> (1,561)
http://www.selleckchem.com/products/drostanolone-propionate.html

$$$$
S4795 Trenbolone acetate.cdx
csChFnd80/07292114242D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.1999    2.8652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1999    4.2748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0152    2.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5865    2.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    4.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9968    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4222    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    5.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2962    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8426    7.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    0.7025    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
    7.1816    1.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152    3.4759    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 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 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5 10  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  2  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
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,562)
2119

>  <Formula> (1,562)
C20H24O3

>  <MolWeight> (1,562)
312.40276

>  <Cat> (1,562)
S4795

>  <Name> (1,562)
Trenbolone acetate

>  <Synonyms> (1,562)
RU-1697, Trenbolone 17¦Â-acetate

>  <Target> (1,562)
Androgen Receptor

>  <Form> (1,562)
free base

>  <CAS> (1,562)
10161-34-9

>  <URL> (1,562)
http://www.selleckchem.com/products/trenbolone-acetate.html

$$$$
S4807 Uracil 1-¦Â-D-arabinofuranoside.cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.9238    3.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9238    4.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    2.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7132    5.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    5.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6155    1.1328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    2.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    6.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    4.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    6.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    7.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    8.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,563)
2132

>  <Formula> (1,563)
C9H12N2O6

>  <MolWeight> (1,563)
244.20138

>  <Cat> (1,563)
S4807

>  <Name> (1,563)
Uracil 1-¦Â-D-arabinofuranoside

>  <Synonyms> (1,563)
Spongouridine, Arauridine, 1-beta-D-Arabinofuranosyluracil, Ara-U

>  <Target> (1,563)
Others

>  <Form> (1,563)
free base

>  <CAS> (1,563)
3083-77-0

>  <URL> (1,563)
http://www.selleckchem.com/products/uracil-1-beta-d-arabinofuranoside.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/07292114242D

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
    8.3891   13.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4853   14.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    8.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076    7.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1809   13.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,564)
2135

>  <Formula> (1,564)
C76H52O46

>  <MolWeight> (1,564)
1701.19848

>  <Cat> (1,564)
S3951

>  <Name> (1,564)
Tannic acid

>  <Synonyms> (1,564)
Gallotannic acid

>  <Target> (1,564)
CXCR4 

>  <Form> (1,564)
free base

>  <CAS> (1,564)
1401-55-4

>  <URL> (1,564)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,565)
2136

>  <Formula> (1,565)
C15H10O2

>  <MolWeight> (1,565)
222.2387

>  <Cat> (1,565)
S3967

>  <Name> (1,565)
Flavone

>  <Synonyms> (1,565)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (1,565)
Others

>  <Form> (1,565)
free base

>  <CAS> (1,565)
525-82-6

>  <URL> (1,565)
http://www.selleckchem.com/products/flavone.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,566)
2141

>  <Formula> (1,566)
C8H11NO3

>  <MolWeight> (1,566)
169.17784

>  <Cat> (1,566)
S3980

>  <Name> (1,566)
Pyridoxine

>  <Synonyms> (1,566)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (1,566)
Others

>  <Form> (1,566)
free base

>  <CAS> (1,566)
65-23-6

>  <URL> (1,566)
http://www.selleckchem.com/products/pyridoxine.html

$$$$
S5009 Brivudine.cdx
csChFnd80/07292114242D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    8.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,567)
2146

>  <Formula> (1,567)
C11H13BrN2O5

>  <MolWeight> (1,567)
333.13532

>  <Cat> (1,567)
S5009

>  <Name> (1,567)
Brivudine

>  <Synonyms> (1,567)
BVDU

>  <Target> (1,567)
Antifection

>  <Form> (1,567)
free base

>  <CAS> (1,567)
69304-47-8

>  <URL> (1,567)
http://www.selleckchem.com/products/brivudine.html

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/07292114242D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,568)
2149

>  <Formula> (1,568)
C11H12N2O2

>  <MolWeight> (1,568)
204.22518

>  <Cat> (1,568)
S3987

>  <Name> (1,568)
L-Tryptophan

>  <Synonyms> (1,568)
N/A

>  <Target> (1,568)
Others

>  <Form> (1,568)
free base

>  <CAS> (1,568)
73-22-3

>  <URL> (1,568)
http://www.selleckchem.com/products/l-tryptophan.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,569)
2150

>  <Formula> (1,569)
C9H10N4O4

>  <MolWeight> (1,569)
238.2001

>  <Cat> (1,569)
S3988

>  <Name> (1,569)
Theophylline-7-acetic acid

>  <Synonyms> (1,569)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (1,569)
adenosine receptor

>  <Form> (1,569)
free base

>  <CAS> (1,569)
652-37-9

>  <URL> (1,569)
http://www.selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/07292114242D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,570)
2157

>  <Formula> (1,570)
C8H14O2S2

>  <MolWeight> (1,570)
206.32556

>  <Cat> (1,570)
S3996

>  <Name> (1,570)
Thioctic acid

>  <Synonyms> (1,570)
DL-¦Á-Lipoic Acid

>  <Target> (1,570)
Others

>  <Form> (1,570)
free base

>  <CAS> (1,570)
1077-28-7

>  <URL> (1,570)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/07292114242D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (1,571)
2159

>  <Formula> (1,571)
C8H14O2S2

>  <MolWeight> (1,571)
206.32556

>  <Cat> (1,571)
S3998

>  <Name> (1,571)
(+)-¦Á-Lipoic acid

>  <Synonyms> (1,571)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (1,571)
Others

>  <Form> (1,571)
free base

>  <CAS> (1,571)
1200-22-2

>  <URL> (1,571)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4817 Atenolol.cdx
csChFnd80/07292114242D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    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
    6.0706    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  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
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,572)
2162

>  <Formula> (1,572)
C14H22N2O3

>  <MolWeight> (1,572)
266.33608

>  <Cat> (1,572)
S4817

>  <Name> (1,572)
Atenolol

>  <Synonyms> (1,572)
Tenormin, Normiten, Blokium

>  <Target> (1,572)
¦Â1 receptor,¦Â2 receptor

>  <Form> (1,572)
free base

>  <CAS> (1,572)
29122-68-7

>  <URL> (1,572)
http://www.selleckchem.com/products/atenolol.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/07292114242D

 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
   18.5444    3.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9760    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901    5.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   23.4025    7.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025    8.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    4.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8379    5.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8837    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5870    3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531    3.2610    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3294    5.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    2.4110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4484    2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902    3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    3.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2741    3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19  1  1  0  0  0  0
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 30 31  2  0  0  0  0
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M  END
>  <Mol_ID> (1,573)
2163

>  <Formula> (1,573)
C21H37ClN4O8S

>  <MolWeight> (1,573)
541.05848

>  <Cat> (1,573)
S4838

>  <Name> (1,573)
Acotiamide hydrochloride

>  <Synonyms> (1,573)
YM-443 HCl, Z-338 HCl

>  <Target> (1,573)
acetylcholinesterase

>  <Form> (1,573)
hydrochloride trihydrate

>  <CAS> (1,573)
773092-05-0

>  <URL> (1,573)
http://www.selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S5007 Delamanid.cdx
csChFnd80/07292114242D

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  8 32  1  0  0  0  0
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 30 35  1  0  0  0  0
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 35 36  2  0  0  0  0
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M  END
>  <Mol_ID> (1,574)
2167

>  <Formula> (1,574)
C25H25F3N4O6

>  <MolWeight> (1,574)
534.4844096

>  <Cat> (1,574)
S5007

>  <Name> (1,574)
Delamanid

>  <Synonyms> (1,574)
OPC-67683

>  <Target> (1,574)
Others

>  <Form> (1,574)
free base

>  <CAS> (1,574)
681492-22-8

>  <URL> (1,574)
http://www.selleckchem.com/products/delamanid.html

$$$$
S3879 kaempferide.cdx
csChFnd80/07292114242D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,575)
2169

>  <Formula> (1,575)
C16H12O6

>  <MolWeight> (1,575)
300.26288

>  <Cat> (1,575)
S3879

>  <Name> (1,575)
kaempferide

>  <Synonyms> (1,575)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (1,575)
Others

>  <Form> (1,575)
free base

>  <CAS> (1,575)
491-54-3
491-54-3

>  <URL> (1,575)
http://selleckchem.com/products/kaempferide.html

$$$$
S4980 Anamorelin.cdx
csChFnd80/07292114242D

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    4.8020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    7.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,576)
2171

>  <Formula> (1,576)
C31H42N6O3

>  <MolWeight> (1,576)
546.70358

>  <Cat> (1,576)
S4980

>  <Name> (1,576)
Anamorelin

>  <Synonyms> (1,576)
ONO-7643, RC-1291, ST-1291

>  <Target> (1,576)
Others

>  <Form> (1,576)
free base

>  <CAS> (1,576)
249921-19-5

>  <URL> (1,576)
http://selleckchem.com/products/anamorelin.html

$$$$
S4867 Propacetamol hydrochloride.cdx
csChFnd80/07292114242D

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    9.7212    3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116    1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1499    1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9413    3.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 13 19  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,577)
2175

>  <Formula> (1,577)
C14H21ClN2O3

>  <MolWeight> (1,577)
300.78114

>  <Cat> (1,577)
S4867

>  <Name> (1,577)
Propacetamol hydrochloride

>  <Synonyms> (1,577)
N/A

>  <Target> (1,577)
Others

>  <Form> (1,577)
hydrochloride 

>  <CAS> (1,577)
66532-86-3

>  <URL> (1,577)
http://selleckchem.com/products/propacetamol-hydrochloride.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/07292114242D

 46 48  0  0  0  0  0  0  0  0999 V2000
    8.3932    6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    4.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    4.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5215    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0003    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2428    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    9.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181   10.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3932    9.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5603   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   11.2339    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7686   11.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3437    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4182    3.4568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    2.9538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    0.1635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    1.5587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1361    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  2  0  0  0  0
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  5  9  1  0  0  0  0
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  8 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 28  1  0  0  0  0
 15 41  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,578)
2176

>  <Formula> (1,578)
C32H29F5N3NaO5

>  <MolWeight> (1,578)
653.571546

>  <Cat> (1,578)
S4896

>  <Name> (1,578)
Elagolix Sodium

>  <Synonyms> (1,578)
NBI-56418, ABT-620

>  <Target> (1,578)
Estrogen/progestogen Receptor

>  <CAS> (1,578)
832720-36-2

>  <URL> (1,578)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S4988 Tiamulin fumarate.cdx
csChFnd80/07292114242D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.2541    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    7.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    7.1656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    7.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1941    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    9.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    9.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2602    6.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3989    7.8823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0095    8.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8959    7.1749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7343    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5956    4.6990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9852    4.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0919    5.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1823    9.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5524    8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5517    7.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837    5.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313    5.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6735    6.9488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7043   10.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6360    9.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3039    4.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585    3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3066    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0258    7.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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 13 14  1  0  0  0  0
 10 13  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 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> (1,579)
2178

>  <Formula> (1,579)
C32H51NO8S

>  <MolWeight> (1,579)
609.81424

>  <Cat> (1,579)
S4988

>  <Name> (1,579)
Tiamulin fumarate

>  <Synonyms> (1,579)
N/A

>  <Target> (1,579)
Others

>  <Form> (1,579)
fumarate

>  <CAS> (1,579)
55297-96-6

>  <URL> (1,579)
http://selleckchem.com/products/tiamulin-fumarate.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/07292114242D

  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> (1,580)
2179

>  <Formula> (1,580)
C2H5NO3R

>  <MolWeight> (1,580)
91.066

>  <Cat> (1,580)
S4989

>  <Name> (1,580)
AOA hemihydrochloride

>  <Synonyms> (1,580)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (1,580)
Transferase

>  <Form> (1,580)
hemihydrochloride

>  <CAS> (1,580)
2921-14-4

>  <URL> (1,580)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/07292114242D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,581)
2180

>  <Formula> (1,581)
C10H14O2

>  <MolWeight> (1,581)
166.21696

>  <Cat> (1,581)
S4990

>  <Name> (1,581)
TBHQ

>  <Synonyms> (1,581)
Tert-butylhydroquinone

>  <Target> (1,581)
Nrf2

>  <Form> (1,581)
free base

>  <CAS> (1,581)
1948-33-0

>  <URL> (1,581)
http://selleckchem.com/products/tbhq.html

$$$$
S5023 Nadolol.cdx
csChFnd80/07292114242D

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    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> (1,582)
2181

>  <Formula> (1,582)
C17H27NO4

>  <MolWeight> (1,582)
309.40058

>  <Cat> (1,582)
S5023

>  <Name> (1,582)
Nadolol

>  <Synonyms> (1,582)
Corgard, Solgol, Anabet

>  <Target> (1,582)
Androgen Receptor

>  <Form> (1,582)
free base

>  <CAS> (1,582)
42200-33-9

>  <URL> (1,582)
http://selleckchem.com/products/nadolol.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/07292114242D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6274    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    4.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    0.7203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3279    0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    2.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5054    0.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3496    2.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8848    2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7177    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7294    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9350    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  6  0  0  0
 25 27  1  0  0  0  0
 27 30  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,583)
2182

>  <Formula> (1,583)
C21H20O10

>  <MolWeight> (1,583)
432.3775

>  <Cat> (1,583)
S3776

>  <Name> (1,583)
Sophoricoside

>  <Synonyms> (1,583)
N/A

>  <Target> (1,583)
Immunology & Inflammation related

>  <CAS> (1,583)
152-95-4

>  <URL> (1,583)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4834 Propantheline bromide.cdx
csChFnd80/07292114242D

 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
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    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> (1,584)
2183

>  <Formula> (1,584)
C23H30BrNO3

>  <MolWeight> (1,584)
448.3932

>  <Cat> (1,584)
S4834

>  <Name> (1,584)
Propantheline bromide

>  <Synonyms> (1,584)
Pro-Banthine, Neometantyl, Neopepulsan

>  <Target> (1,584)
AChR

>  <Form> (1,584)
bromide 

>  <CAS> (1,584)
50-34-0

>  <URL> (1,584)
http://selleckchem.com/products/propantheline-bromide.html

$$$$
S4878 Neticonazole Hydrochloride.cdx
csChFnd80/07292114242D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.0922    6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    6.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    4.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    4.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    4.2465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0855    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2980    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5104    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9353    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5  6  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
 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
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,585)
2185

>  <Formula> (1,585)
C17H23ClN2OS

>  <MolWeight> (1,585)
338.89532

>  <Cat> (1,585)
S4878

>  <Name> (1,585)
Neticonazole Hydrochloride

>  <Synonyms> (1,585)
N/A

>  <Target> (1,585)
Anti-infection

>  <Form> (1,585)
hydrochloride 

>  <CAS> (1,585)
130773-02-3

>  <URL> (1,585)
http://selleckchem.com/products/neticonazole-hydrochloride.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/07292114242D

 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
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  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> (1,586)
2188

>  <Formula> (1,586)
C12H10F3N3O4

>  <MolWeight> (1,586)
317.2207096

>  <Cat> (1,586)
S4836

>  <Name> (1,586)
Nilutamide

>  <Synonyms> (1,586)
RU23908

>  <Target> (1,586)
Androgen Receptor

>  <CAS> (1,586)
63612-50-0

>  <URL> (1,586)
http://selleckchem.com/products/nilutamide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7716    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    5.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  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
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,587)
2189

>  <Formula> (1,587)
C14H18N2O

>  <MolWeight> (1,587)
230.30552

>  <Cat> (1,587)
S4837

>  <Name> (1,587)
Ibudilast

>  <Synonyms> (1,587)
KC-404, AV411, MN166

>  <Target> (1,587)
PDE

>  <Form> (1,587)
free base

>  <CAS> (1,587)
50847-11-5

>  <URL> (1,587)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/07292114242D

 54 53  0  0  0  0  0  0  0  0999 V2000
   16.1687    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9563    7.0350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1687    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7439    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9563    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8060    7.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    7.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0185    6.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    4.0541    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    5.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    2.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    4.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9085    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4039    0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5401    2.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    6.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    7.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    0.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    7.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    8.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3087    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0963    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9460    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1585    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  6  0  0  0
 43 46  1  0  0  0  0
 43 47  1  6  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 46 50  1  0  0  0  0
 46 51  1  1  0  0  0
 48 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,588)
2191

>  <Formula> (1,588)
C28H54GdN5O20

>  <MolWeight> (1,588)
937.99986

>  <Cat> (1,588)
S4852

>  <Name> (1,588)
Gadopentetate Dimeglumine

>  <Synonyms> (1,588)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (1,588)
Others

>  <Form> (1,588)
dimeglumine salt

>  <CAS> (1,588)
86050-77-3

>  <URL> (1,588)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/07292114242D

 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
  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,589)
2192

>  <Formula> (1,589)
C9H13N3O

>  <MolWeight> (1,589)
179.21902

>  <Cat> (1,589)
S4856

>  <Name> (1,589)
Iproniazid

>  <Synonyms> (1,589)
Marsilid, Iprazid

>  <Target> (1,589)
MAO

>  <Form> (1,589)
free base

>  <CAS> (1,589)
54-92-2

>  <URL> (1,589)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4932 Proxyphylline.cdx
csChFnd80/07292114242D

 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
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,590)
2194

>  <Formula> (1,590)
C10H14N4O3

>  <MolWeight> (1,590)
238.24316

>  <Cat> (1,590)
S4932

>  <Name> (1,590)
Proxyphylline

>  <Synonyms> (1,590)
Monophylline, Spasmolysin

>  <Target> (1,590)
Adenosine Receptor

>  <Form> (1,590)
free base

>  <CAS> (1,590)
603-00-9

>  <URL> (1,590)
http://selleckchem.com/products/proxyphylline.html

$$$$
S5006 Teprenone.cdx
csChFnd80/07292114242D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,591)
2195

>  <Formula> (1,591)
C23H38O

>  <MolWeight> (1,591)
330.54722

>  <Cat> (1,591)
S5006

>  <Name> (1,591)
Teprenone

>  <Synonyms> (1,591)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,591)
Others

>  <CAS> (1,591)
6809-52-5

>  <URL> (1,591)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/07292114242D

 42 41  0  0  0  0  0  0  0  0999 V2000
   12.6204    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6204    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6825    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8950    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1074    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3198    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5323    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7447    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5945    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.4342    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 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
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  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 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 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,592)
2196

>  <Formula> (1,592)
C36H64Cl2N4

>  <MolWeight> (1,592)
623.82616

>  <Cat> (1,592)
S5012

>  <Name> (1,592)
Octenidine Dihydrochloride

>  <Synonyms> (1,592)
N/A

>  <Target> (1,592)
Anti-infection

>  <CAS> (1,592)
70775-75-6

>  <URL> (1,592)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/07292114242D

 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
    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.7222   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 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> (1,593)
2199

>  <Formula> (1,593)
C21H27Cl3N2O3

>  <MolWeight> (1,593)
461.80968

>  <Cat> (1,593)
S4849

>  <Name> (1,593)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,593)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,593)
Histamine Receptor

>  <Form> (1,593)
dihydrochloride 

>  <CAS> (1,593)
130018-87-0

>  <URL> (1,593)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4892 Phenibut.cdx
csChFnd80/07292114242D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    4.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,594)
2208

>  <Formula> (1,594)
C10H13NO2

>  <MolWeight> (1,594)
179.21572

>  <Cat> (1,594)
S4892

>  <Name> (1,594)
Phenibut

>  <Synonyms> (1,594)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid

>  <Target> (1,594)
GABA Receptor

>  <Form> (1,594)
free base

>  <CAS> (1,594)
1078-21-3

>  <URL> (1,594)
http://selleckchem.com/products/phenibut.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/07292114242D

  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 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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,595)
2211

>  <Formula> (1,595)
C4H4O4

>  <MolWeight> (1,595)
116.07216

>  <Cat> (1,595)
S4952

>  <Name> (1,595)
Fumaric acid

>  <Synonyms> (1,595)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic aci

>  <Target> (1,595)
Others

>  <Form> (1,595)
free base

>  <CAS> (1,595)
110-17-8

>  <URL> (1,595)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/07292114242D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,596)
2212

>  <Formula> (1,596)
C18H16O7

>  <MolWeight> (1,596)
344.31544

>  <Cat> (1,596)
S4953

>  <Name> (1,596)
Usnic acid

>  <Synonyms> (1,596)
Usniacin

>  <Target> (1,596)
Others

>  <Form> (1,596)
free base

>  <CAS> (1,596)
125-46-2

>  <URL> (1,596)
http://selleckchem.com/products/usnic-acid.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/07292114242D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,597)
2221

>  <Formula> (1,597)
C15H15NO3

>  <MolWeight> (1,597)
257.2845

>  <Cat> (1,597)
S4832

>  <Name> (1,597)
Tolmetin

>  <Synonyms> (1,597)
Tolectin

>  <Target> (1,597)
Immunology & Inflammation related

>  <Form> (1,597)
free base

>  <CAS> (1,597)
26171-23-3

>  <URL> (1,597)
http://selleckchem.com/products/tolmetin.html

$$$$
S4835 Aceclofenac.cdx
csChFnd80/07292114242D

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    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
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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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    6.0622    0.0000    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
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,598)
2222

>  <Formula> (1,598)
C16H13Cl2NO4

>  <MolWeight> (1,598)
354.18472

>  <Cat> (1,598)
S4835

>  <Name> (1,598)
Aceclofenac

>  <Synonyms> (1,598)
Preservex, Airtal

>  <Target> (1,598)
Immunology & Inflammation related

>  <Form> (1,598)
free base

>  <CAS> (1,598)
89796-99-6

>  <URL> (1,598)
http://selleckchem.com/products/aceclofenac.html

$$$$
S4861 Oxindole.cdx
csChFnd80/07292114242D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0031    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,599)
2225

>  <Formula> (1,599)
C8H7NO

>  <MolWeight> (1,599)
133.14728

>  <Cat> (1,599)
S4861

>  <Name> (1,599)
Oxindole

>  <Synonyms> (1,599)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (1,599)
Others

>  <Form> (1,599)
free base

>  <CAS> (1,599)
59-48-3

>  <URL> (1,599)
http://selleckchem.com/products/oxindole.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.6240    2.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9861    3.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
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>  <Mol_ID> (1,600)
2231

>  <Formula> (1,600)
C7H16N4O4S2

>  <MolWeight> (1,600)
284.35634

>  <Cat> (1,600)
S4885

>  <Name> (1,600)
Taurolidine

>  <Synonyms> (1,600)
Taurolin, Tauroline, Tauroflex

>  <Target> (1,600)
Anti-infection

>  <Form> (1,600)
free base

>  <CAS> (1,600)
19388-87-5

>  <URL> (1,600)
http://selleckchem.com/products/taurolidine.html

$$$$
S4887 Nikethamide.cdx
csChFnd80/07292114242D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7001    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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M  END
>  <Mol_ID> (1,601)
2233

>  <Formula> (1,601)
C10H14N2O

>  <MolWeight> (1,601)
178.23096

>  <Cat> (1,601)
S4887

>  <Name> (1,601)
Nikethamide

>  <Synonyms> (1,601)
Corvin, Anacardone

>  <Target> (1,601)
Others

>  <Form> (1,601)
free base

>  <CAS> (1,601)
59-26-7

>  <URL> (1,601)
http://selleckchem.com/products/nikethamide.html

$$$$
S4938 Cedrol.cdx
csChFnd80/07292114242D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,602)
2240

>  <Formula> (1,602)
C15H26O

>  <MolWeight> (1,602)
222.36634

>  <Cat> (1,602)
S4938

>  <Name> (1,602)
Cedrol

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
P450 (e.g. CYP17)

>  <Form> (1,602)
free base

>  <CAS> (1,602)
77-53-2

>  <URL> (1,602)
http://selleckchem.com/products/cedrol.html

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/07292114242D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0811    2.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,603)
2244

>  <Formula> (1,603)
C26H43NO6

>  <MolWeight> (1,603)
465.62272

>  <Cat> (1,603)
S4958

>  <Name> (1,603)
Glycocholic acid

>  <Synonyms> (1,603)
cholylglycine, Glycocholate

>  <Target> (1,603)
Others

>  <Form> (1,603)
free base

>  <CAS> (1,603)
475-31-0

>  <URL> (1,603)
http://selleckchem.com/products/glycocholic-acid.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,604)
2250

>  <Formula> (1,604)
C10H8O4

>  <MolWeight> (1,604)
192.16812

>  <Cat> (1,604)
S4966

>  <Name> (1,604)
4-Methylesculetin

>  <Synonyms> (1,604)
N/A

>  <Target> (1,604)
Immunology & Inflammation related

>  <Form> (1,604)
free base

>  <CAS> (1,604)
529-84-0

>  <URL> (1,604)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,605)
2252

>  <Formula> (1,605)
C27H31N7OS

>  <MolWeight> (1,605)
501.64634

>  <Cat> (1,605)
S4975

>  <Name> (1,605)
Fimasartan

>  <Synonyms> (1,605)
Kanarb

>  <Target> (1,605)
RAAS

>  <Form> (1,605)
free base

>  <CAS> (1,605)
247257-48-3

>  <URL> (1,605)
http://selleckchem.com/products/fimasartan.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,606)
2253

>  <Formula> (1,606)
C34H38N3O7P

>  <MolWeight> (1,606)
631.655181

>  <Cat> (1,606)
S4977

>  <Name> (1,606)
Efonidipine

>  <Synonyms> (1,606)
NZ-105

>  <Target> (1,606)
Calcium Channel

>  <Form> (1,606)
free base

>  <CAS> (1,606)
111011-63-3

>  <URL> (1,606)
http://selleckchem.com/products/efonidipine.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/07292114242D

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    7.3465   11.0407    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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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,607)
2259

>  <Formula> (1,607)
C25H36Cl2N2O3

>  <MolWeight> (1,607)
483.47094

>  <Cat> (1,607)
S5020

>  <Name> (1,607)
Tilorone dihydrochloride

>  <Synonyms> (1,607)
N/A

>  <Target> (1,607)
Anti-infection

>  <Form> (1,607)
dihydrochloride 

>  <CAS> (1,607)
27591-69-1

>  <URL> (1,607)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/07292114242D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (1,608)
2260

>  <Formula> (1,608)
C18H27NO3

>  <MolWeight> (1,608)
305.41188

>  <Cat> (1,608)
S1990

>  <Name> (1,608)
Capsaicin

>  <Synonyms> (1,608)
Qutenza, Vanilloid

>  <Target> (1,608)
Others

>  <CAS> (1,608)
404-86-4

>  <URL> (1,608)
http://www.selleckchem.com/products/Capsaicin(Qutenza).html

$$$$
S4976 Sulfalene(SMPZ).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,609)
2263

>  <Formula> (1,609)
C11H12N4O3S

>  <MolWeight> (1,609)
280.30298

>  <Cat> (1,609)
S4976

>  <Name> (1,609)
Sulfalene(SMPZ)

>  <Synonyms> (1,609)
Butadiene sulfone, 3-Sulfolene

>  <Target> (1,609)
Others

>  <Form> (1,609)
free base

>  <CAS> (1,609)
152-47-6

>  <URL> (1,609)
http://selleckchem.com/products/sulfalene-smpz.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/07292114242D

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    4.2241    6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4620    4.4015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2858    3.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    3.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,610)
2266

>  <Formula> (1,610)
C52H78N10O17

>  <MolWeight> (1,610)
1115.23252

>  <Cat> (1,610)
S5016

>  <Name> (1,610)
Isoprinosine

>  <Synonyms> (1,610)
inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (1,610)
Anti-infection,Immunology & Inflammation rel

>  <Form> (1,610)
salt

>  <CAS> (1,610)
36703-88-5

>  <URL> (1,610)
http://selleckchem.com/products/isoprinosine.html

$$$$
Sodium valproate.cdx
csChFnd80/07292114242D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,611)
2267

>  <Formula> (1,611)
C8H15NaO2

>  <MolWeight> (1,611)
166.19327

>  <Cat> (1,611)
S1168

>  <Name> (1,611)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (1,611)
N/A 

>  <Target> (1,611)
GABA Receptor, HDAC

>  <CAS> (1,611)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (1,611)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S3882 Brassinolide.cdx
csChFnd80/07292114242D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.1425    3.5986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3698    4.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9212    4.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5715    2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    5.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8244    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    3.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9212    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1425    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8244    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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  8 11  1  0  0  0  0
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 20 25  1  6  0  0  0
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 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
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 26 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,612)
2269

>  <Formula> (1,612)
C28H48O6

>  <MolWeight> (1,612)
480.67712

>  <Cat> (1,612)
S3882

>  <Name> (1,612)
Brassinolide

>  <Synonyms> (1,612)
N/A

>  <Target> (1,612)
Others

>  <Form> (1,612)
free base

>  <CAS> (1,612)
72962-43-7

>  <URL> (1,612)
http://selleckchem.com/products/brassinolide.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/07292114242D

 68 74  0  0  0  0  0  0  0  0999 V2000
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    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,613)
2270

>  <Formula> (1,613)
C47H80O18

>  <MolWeight> (1,613)
933.1273

>  <Cat> (1,613)
S3785

>  <Name> (1,613)
Notoginsenoside R1

>  <Synonyms> (1,613)
Sanchinoside R1

>  <Target> (1,613)
Others

>  <Form> (1,613)
free base

>  <CAS> (1,613)
80418-24-2

>  <URL> (1,613)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,614)
2271

>  <Formula> (1,614)
C7H6O3

>  <MolWeight> (1,614)
138.12074

>  <Cat> (1,614)
S3952

>  <Name> (1,614)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (1,614)
protocatechuic aldehyde

>  <Target> (1,614)
Others

>  <Form> (1,614)
free base

>  <CAS> (1,614)
139-85-5

>  <URL> (1,614)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3970 Vindoline.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,615)
2274

>  <Formula> (1,615)
C25H32N2O6

>  <MolWeight> (1,615)
456.53138

>  <Cat> (1,615)
S3970

>  <Name> (1,615)
Vindoline

>  <Synonyms> (1,615)
N/A

>  <Target> (1,615)
Microtubule Associated

>  <Form> (1,615)
free base

>  <CAS> (1,615)
2182-14-1

>  <URL> (1,615)
http://selleckchem.com/products/vindoline.html

$$$$
GW 5074.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,616)
2279

>  <Formula> (1,616)
C15H8Br2INO2

>  <MolWeight> (1,616)
520.94199

>  <Cat> (1,616)
S2872

>  <Name> (1,616)
GW5074

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
Raf

>  <Form> (1,616)
free base

>  <CAS> (1,616)
220904-83-6

>  <URL> (1,616)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,617)
2280

>  <Formula> (1,617)
C20H28O2

>  <MolWeight> (1,617)
300.43512

>  <Cat> (1,617)
S1379

>  <Name> (1,617)
Isotretinoin 

>  <Synonyms> (1,617)
13-cis retinoic acid

>  <Target> (1,617)
hydroxylase

>  <Form> (1,617)
free base

>  <CAS> (1,617)
4759-48-2

>  <URL> (1,617)
http://www.selleckchem.com/products/Isotretinoin.html

$$$$
Ulipristal acetate.cdx
csChFnd80/07292114242D

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 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,618)
2281

>  <Formula> (1,618)
C30H37NO4

>  <MolWeight> (1,618)
475.61908

>  <Cat> (1,618)
S3081

>  <Name> (1,618)
Ulipristal acetate

>  <Synonyms> (1,618)
CDB-2914

>  <Target> (1,618)
Estrogen/progestogen Receptor

>  <CAS> (1,618)
126784-99-4

>  <URL> (1,618)
http://selleckchem.com/products/ulipristal.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/07292114242D

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 39 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,619)
2283

>  <Formula> (1,619)
C29H36O15

>  <MolWeight> (1,619)
624.58714

>  <Cat> (1,619)
S2323

>  <Name> (1,619)
Methyl-Hesperidin

>  <Form> (1,619)
free base

>  <CAS> (1,619)
 11013-97-1

$$$$
SNS-314 Mesylate.cdx
csChFnd80/07292114242D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.1148    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,620)
2284

>  <Formula> (1,620)
C19H19ClN6O4S3

>  <MolWeight> (1,620)
527.03996

>  <Cat> (1,620)
S1154

>  <Name> (1,620)
SNS-314 Mesylate

>  <Synonyms> (1,620)
N/A

>  <Target> (1,620)
Aurora Kinase

>  <Form> (1,620)
Mesylate

>  <CAS> (1,620)
1146618-41-8

>  <URL> (1,620)
http://www.selleckchem.com/products/SNS-314.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/07292114242D

 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
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 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,621)
2285

>  <Formula> (1,621)
C18H21N5O2

>  <MolWeight> (1,621)
339.39164

>  <Cat> (1,621)
S2868

>  <Name> (1,621)
Alogliptin£¨SYR-322£©

>  <Synonyms> (1,621)
N/A

>  <Target> (1,621)
DPP-4

>  <Form> (1,621)
Free Base

>  <CAS> (1,621)
850649-61-5

>  <URL> (1,621)
http://www.selleckchem.com/products/alogliptin-syr-322.html

$$$$
Propranolol HCl.cdx
csChFnd80/07292114242D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,622)
2286

>  <Formula> (1,622)
C16H22ClNO2

>  <MolWeight> (1,622)
295.80438

>  <Cat> (1,622)
S4076

>  <Name> (1,622)
Propranolol HCl

>  <Synonyms> (1,622)
N/A

>  <Target> (1,622)
Adrenergic Receptor

>  <Form> (1,622)
Hydrochloride

>  <CAS> (1,622)
318-98-9

>  <URL> (1,622)
http://www.selleckchem.com/products/propranolol-hcl.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,623)
2287

>  <Formula> (1,623)
C15H14O6

>  <MolWeight> (1,623)
290.26806

>  <Cat> (1,623)
S4722

>  <Name> (1,623)
(+)-Catechin

>  <Synonyms> (1,623)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (1,623)
Others

>  <Form> (1,623)
Free Base

>  <CAS> (1,623)
154-23-4

>  <URL> (1,623)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,624)
2288

>  <Formula> (1,624)
C21H18O12

>  <MolWeight> (1,624)
462.36042

>  <Cat> (1,624)
S3810

>  <Name> (1,624)
Scutellarin

>  <Synonyms> (1,624)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (1,624)
Others

>  <Form> (1,624)
free base

>  <CAS> (1,624)
27740-01-8

>  <URL> (1,624)
http://www.selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,625)
2289

>  <Formula> (1,625)
C24H25ClFN5O3

>  <MolWeight> (1,625)
485.9384032

>  <Cat> (1,625)
S1019

>  <Name> (1,625)
CI-1033 (Canertinib)

>  <Synonyms> (1,625)
PD-183805 

>  <Target> (1,625)
EGFR, HER2

>  <Form> (1,625)
Free Base

>  <CAS> (1,625)
267243-28-7

>  <URL> (1,625)
http://www.selleckchem.com/products/CI-1033(Canertinib).html

$$$$
untitled.cdx
csChFnd80/07292114242D

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Flt

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387867-13-2

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S1046

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Vandetanib (ZD6474)

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N/A

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VEGFR

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Free Base

>  <CAS> (1,627)
443913-73-3

>  <URL> (1,627)
http://www.selleckchem.com/products/Vandetanib.html

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Enrofloxacin.cdx
csChFnd80/07292114242D

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S3059

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Enrofloxacin

>  <Synonyms> (1,628)
N/A

>  <Target> (1,628)
Antifection

>  <Form> (1,628)
Free Base

>  <CAS> (1,628)
93106-60-6

>  <URL> (1,628)
http://www.selleckchem.com/products/enrofloxacin.html

$$$$
(R)-baclofen.cdx
csChFnd80/07292114242D

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(R)-baclofen

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GABA Receptor

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Free Base

>  <CAS> (1,629)
69308-37-8

>  <URL> (1,629)
http://www.selleckchem.com/products/r-baclofen.html

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2296

>  <Formula> (1,630)
C21H46NO4P

>  <MolWeight> (1,630)
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>  <Cat> (1,630)
S3056

>  <Name> (1,630)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (1,630)
N/A

>  <Target> (1,630)
Akt

>  <Form> (1,630)
Free Base

>  <CAS> (1,630)
58066-85-6

>  <URL> (1,630)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/07292114242D

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C7H16ClN5O4

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L-NAME HCl

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NOS

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51298-62-5

>  <URL> (1,631)
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$$$$
Alogliptin(SYR-322).cdx
csChFnd80/07292114242D

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C18H21N5O2

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339.39164

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S5365

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Alogliptin

>  <CAS> (1,632)
850649-61-5

$$$$
NU7026.cdx
csChFnd80/07292114242D

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2301

>  <Formula> (1,633)
C17H15NO3

>  <MolWeight> (1,633)
281.3059

>  <Cat> (1,633)
S2893

>  <Name> (1,633)
NU7026

>  <Synonyms> (1,633)
N/A

>  <Target> (1,633)
DNA-PK

>  <Form> (1,633)
Free Base

>  <CAS> (1,633)
154447-35-5

>  <URL> (1,633)
http://www.selleckchem.com/products/nu7026.html

$$$$
Mozavaptan.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,634)
2304

>  <Formula> (1,634)
C27H29N3O2

>  <MolWeight> (1,634)
427.53806

>  <Cat> (1,634)
S2920

>  <Name> (1,634)
Mozavaptan

>  <Synonyms> (1,634)
N/A

>  <Target> (1,634)
Others

>  <Form> (1,634)
Free Base

>  <CAS> (1,634)
137975-06-5

>  <URL> (1,634)
http://www.selleckchem.com/products/mozavaptan.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/07292114242D

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2305

>  <Formula> (1,635)
C19H22ClN5O4

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419.86208

>  <Cat> (1,635)
S1424

>  <Name> (1,635)
Prazosin HCl

>  <Synonyms> (1,635)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (1,635)
Others

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Hydrochloride

>  <CAS> (1,635)
19237-84-4

>  <URL> (1,635)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/07292114242D

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2306

>  <Formula> (1,636)
C5H11NO2S

>  <MolWeight> (1,636)
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>  <Cat> (1,636)
S1853

>  <Name> (1,636)
Penicillamine (Cuprimine)

>  <Synonyms> (1,636)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (1,636)
Others

>  <Form> (1,636)
Free Base

>  <CAS> (1,636)
52-67-5

>  <URL> (1,636)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,637)
2307

>  <Formula> (1,637)
C20H18ClF2N3O3

>  <MolWeight> (1,637)
421.8250264

>  <Cat> (1,637)
S1977

>  <Name> (1,637)
Sarafloxacin HCl

>  <Synonyms> (1,637)
N/A

>  <Target> (1,637)
Antifection

>  <Form> (1,637)
Hydrochloride

>  <CAS> (1,637)
91296-87-6

>  <URL> (1,637)
http://www.selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/07292114242D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,638)
2308

>  <Formula> (1,638)
C21H31N3O5

>  <MolWeight> (1,638)
405.48794

>  <Cat> (1,638)
S2076

>  <Name> (1,638)
Lisinopril (Zestril)

>  <Synonyms> (1,638)
Prinivil

>  <Target> (1,638)
RAAS

>  <Form> (1,638)
Free Base

>  <CAS> (1,638)
83915-83-7

>  <URL> (1,638)
http://www.selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/07292114242D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,639)
2309

>  <Formula> (1,639)
C30H45NNaO7P

>  <MolWeight> (1,639)
585.644331

>  <Cat> (1,639)
S2095

>  <Name> (1,639)
Fosinopril sodium (Monopril)

>  <Synonyms> (1,639)
N/A

>  <Target> (1,639)
RAAS

>  <Form> (1,639)
Sodium Salt

>  <CAS> (1,639)
88889-14-9

>  <URL> (1,639)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Vinpocetine.cdx
csChFnd80/07292114242D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,640)
2310

>  <Formula> (1,640)
C22H26N2O2

>  <MolWeight> (1,640)
350.45404

>  <Cat> (1,640)
S2110

>  <Name> (1,640)
Vinpocetine (Cavinton)

>  <Synonyms> (1,640)
N/A

>  <Target> (1,640)
Sodium Channel

>  <Form> (1,640)
Free Base

>  <CAS> (1,640)
42971-09-5

>  <URL> (1,640)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Dichlorphenamide.cdx
csChFnd80/07292114242D

 16 16  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,641)
2311

>  <Formula> (1,641)
C6H6Cl2N2O4S2

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305.15884

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>  <Name> (1,641)
Dichlorphenamide (Diclofenamide)

>  <Synonyms> (1,641)
Diclofenamide

>  <Target> (1,641)
Others

>  <Form> (1,641)
Free Base

>  <CAS> (1,641)
120-97-8

>  <URL> (1,641)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/07292114242D

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C11H6F3NO2S

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S8005

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SMI-4a

>  <Synonyms> (1,642)
N/A

>  <Target> (1,642)
Pim

>  <Form> (1,642)
Free Base

>  <CAS> (1,642)
438190-29-5

>  <URL> (1,642)
http://www.selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,643)
2317

>  <Formula> (1,643)
C18H16N4O3S

>  <MolWeight> (1,643)
368.40964

>  <Cat> (1,643)
S8007

>  <Name> (1,643)
VE-821

>  <Synonyms> (1,643)
N/A

>  <Target> (1,643)
ATM/ATR

>  <Form> (1,643)
Free Base

>  <CAS> (1,643)
1232410-49-9

>  <URL> (1,643)
http://www.selleckchem.com/products/ve-821.html

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,644)
2318

>  <Formula> (1,644)
C11H11N3O2S

>  <MolWeight> (1,644)
249.28894

>  <Cat> (1,644)
S1617

>  <Name> (1,644)
Sulfapyridine (Dagenan)

>  <Synonyms> (1,644)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (1,644)
Antifection

>  <Form> (1,644)
Free Base

>  <CAS> (1,644)
144-83-2

>  <URL> (1,644)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

$$$$
GSK2636771.cdx
csChFnd80/07292114242D

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>  <Formula> (1,645)
C22H22F3N3O3

>  <MolWeight> (1,645)
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>  <Cat> (1,645)
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>  <Name> (1,645)
GSK2636771

>  <Synonyms> (1,645)
N/A

>  <Target> (1,645)
PI3K

>  <Form> (1,645)
Free Base

>  <CAS> (1,645)
1372540-25-4

>  <URL> (1,645)
http://www.selleckchem.com/products/gsk2636771.html

$$$$
ACY-1215.cdx
csChFnd80/07292114242D

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   13.3073    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    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
  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
 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
 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
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,646)
2321

>  <Formula> (1,646)
C24H27N5O3

>  <MolWeight> (1,646)
433.50288

>  <Cat> (1,646)
S8001

>  <Name> (1,646)
ACY-1215

>  <Synonyms> (1,646)
N/A

>  <Target> (1,646)
HDAC

>  <Form> (1,646)
Free Base

>  <CAS> (1,646)
1316214-52-4

>  <URL> (1,646)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/07292114242D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  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
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 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
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,647)
2322

>  <Formula> (1,647)
C18H16ClN3O2

>  <MolWeight> (1,647)
341.79154

>  <Cat> (1,647)
S8003

>  <Name> (1,647)
PQ 401

>  <Synonyms> (1,647)
N/A

>  <Target> (1,647)
IGF-1R

>  <Form> (1,647)
Free Base

>  <CAS> (1,647)
196868-63-0

>  <URL> (1,647)
http://www.selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/07292114242D

 26 27  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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    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
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 N   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
    9.7121    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 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
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 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 15  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,648)
2323

>  <Formula> (1,648)
C20H23N3O2S

>  <MolWeight> (1,648)
369.48052

>  <Cat> (1,648)
S8000

>  <Name> (1,648)
Tenovin-1

>  <Synonyms> (1,648)
N/A

>  <Target> (1,648)
p53

>  <Form> (1,648)
Free Base

>  <CAS> (1,648)
380315-80-0

>  <URL> (1,648)
http://www.selleckchem.com/products/tenovin-1.html

$$$$
AG 18.cdx
csChFnd80/07292114242D

 14 14  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    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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   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
    0.0000    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  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  3  0  0  0  0
  9 13  3  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,649)
2324

>  <Formula> (1,649)
C10H6N2O2

>  <MolWeight> (1,649)
186.16684

>  <Cat> (1,649)
S8009

>  <Name> (1,649)
AG 18 (Tyrphostin 23)

>  <Synonyms> (1,649)
RG-50810

>  <Target> (1,649)
EGFR

>  <Form> (1,649)
Free Base

>  <CAS> (1,649)
118409-57-7

>  <URL> (1,649)
http://www.selleckchem.com/products/ag-18-tyrphostin-23.html

$$$$

csChFnd80/07292114242D

 37 40  0  0  0  0  0  0  0  0999 V2000
    8.2594    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.7702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.8147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  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
  5  9  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
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 11  1  0  0  0  0
  4  7  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  1  0  0  0  0
 31 34  1  0  0  0  0
 36 37  1  0  0  0  0
 30 36  1  0  0  0  0
 19 23  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,650)
2325

>  <Formula> (1,650)
C24H22F3N5O5

>  <MolWeight> (1,650)
517.4571896

>  <Cat> (1,650)
S8015

>  <Name> (1,650)
CEP-32496

>  <Synonyms> (1,650)
N/A

>  <Target> (1,650)
Raf

>  <Form> (1,650)
Free Base

>  <CAS> (1,650)
1188910-76-0

>  <URL> (1,650)
http://www.selleckchem.com/products/cep-32496.html

$$$$
GW 9508.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.9000    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
   16.9741    6.3000    0.0000 O   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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Potassium Channel

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1260141-27-2

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http://www.selleckchem.com/products/tak-438.html

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1197958-12-5

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CXCR

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110078-46-1

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HCl

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1177865-17-6

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TWT-8152

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Histamine Receptor

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100299-08-9

>  <URL> (1,661)
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IPI-145.cdx
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PI3K

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1201438-56-3

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1048371-03-4

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TNF-alpha

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4311-88-0

>  <URL> (1,664)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
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csChFnd80/07292114242D

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>  <Formula> (1,665)
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D-Bicuculline

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GABA Receptor

>  <Form> (1,665)
Free Base

>  <CAS> (1,665)
485-49-4

>  <URL> (1,665)
http://www.selleckchem.com/products/bicuculline.html

$$$$
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csChFnd80/07292114242D

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>  <Mol_ID> (1,666)
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>  <Formula> (1,666)
C45H50ClN7O7S

>  <MolWeight> (1,666)
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>  <Name> (1,666)
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>  <Synonyms> (1,666)
N/A

>  <Target> (1,666)
Bcl-2

>  <Form> (1,666)
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>  <CAS> (1,666)
1257044-40-8

>  <URL> (1,666)
http://www.selleckchem.com/products/abt-199.html

$$$$
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Birinapant (TL32711)

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N/A

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Caspase

>  <Form> (1,667)
Free Base

>  <CAS> (1,667)
1260251-31-7

>  <URL> (1,667)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/07292114242D

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>  <Cat> (1,668)
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>  <Name> (1,668)
IWR-1-endo

>  <Synonyms> (1,668)
IWR-1

>  <Target> (1,668)
Wnt/beta-catenin

>  <Form> (1,668)
Free Base

>  <CAS> (1,668)
1127442-82-3

>  <URL> (1,668)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/07292114242D

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>  <Formula> (1,669)
C25H32N4O7S

>  <MolWeight> (1,669)
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>  <Cat> (1,669)
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>  <Name> (1,669)
Oprozomib (ONX 0912)

>  <Synonyms> (1,669)
N/A

>  <Target> (1,669)
Proteasome

>  <Form> (1,669)
Free Base

>  <CAS> (1,669)
935888-69-0

>  <URL> (1,669)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/07292114242D

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 46 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,674)
2355

>  <Formula> (1,674)
C38H38N4O6

>  <MolWeight> (1,674)
646.73152

>  <Cat> (1,674)
S8028

>  <Name> (1,674)
Tariquidar

>  <Synonyms> (1,674)
N/A

>  <Target> (1,674)
P-gp

>  <Form> (1,674)
Free Base

>  <CAS> (1,674)
206873-63-4

>  <URL> (1,674)
http://www.selleckchem.com/products/tariquidar.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/07292114242D

 16 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1123    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    0.2066    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    9.9897    2.6944    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,675)
2357

>  <Formula> (1,675)
C12H30Br2N2

>  <MolWeight> (1,675)
362.188

>  <Cat> (1,675)
S4069

>  <Name> (1,675)
Hexamethonium Dibromide

>  <Synonyms> (1,675)
N/A

>  <Target> (1,675)
AChR

>  <Form> (1,675)
Dibromide

>  <CAS> (1,675)
55-97-0

>  <URL> (1,675)
http://www.selleckchem.com/products/hexamethonium-bromide.html

$$$$
GW2580.cdx
csChFnd80/07292114242D

 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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   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
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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
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,676)
2358

>  <Formula> (1,676)
C20H22N4O3

>  <MolWeight> (1,676)
366.41368

>  <Cat> (1,676)
S8042

>  <Name> (1,676)
GW2580

>  <Synonyms> (1,676)
N/A

>  <Target> (1,676)
CSF-1R

>  <Form> (1,676)
Free Base

>  <CAS> (1,676)
870483-87-7

>  <URL> (1,676)
http://www.selleckchem.com/products/gw2580.html

$$$$
Flavoxate HCL.cdx
csChFnd80/07292114242D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.3783    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6379   12.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
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 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,677)
2359

>  <Formula> (1,677)
C24H26ClNO4

>  <MolWeight> (1,677)
427.92054

>  <Cat> (1,677)
S4027

>  <Name> (1,677)
Flavoxate HCl

>  <Synonyms> (1,677)
N/A

>  <Target> (1,677)
AChR

>  <Form> (1,677)
hydrochloride

>  <CAS> (1,677)
3717-88-2

>  <URL> (1,677)
http://www.selleckchem.com/products/flavoxate-hcl.html

$$$$
Butein.cdx
csChFnd80/07292114242D

 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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    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,678)
2360

>  <Formula> (1,678)
C15H12O5

>  <MolWeight> (1,678)
272.25278

>  <Cat> (1,678)
S8036

>  <Name> (1,678)
Butein

>  <Synonyms> (1,678)
N/A

>  <Target> (1,678)
EGFR

>  <Form> (1,678)
Free Base

>  <CAS> (1,678)
487-52-5

>  <URL> (1,678)
https://www.selleckchem.com/products/butein.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/07292114242D

 24 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  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
    1.9124    0.1876    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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,679)
2362

>  <Formula> (1,679)
C14H34Cl2N2O6

>  <MolWeight> (1,679)
397.33556

>  <Cat> (1,679)
S4121

>  <Name> (1,679)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (1,679)
Suxamethonium Chloride Dihydrate

>  <Target> (1,679)
AChR

>  <Form> (1,679)
Chloride

>  <CAS> (1,679)
6101-15-1

>  <URL> (1,679)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/07292114242D

 37 36  0  0  0  0  0  0  0  0999 V2000
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Terbutaline Sulfate

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Adrenergic Receptor

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Sulfate

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23031-32-5 

>  <URL> (1,680)
https://www.selleckchem.com/products/terbutaline-sulfate.html

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AMG-517.cdx
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TRPV

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Free Base

>  <CAS> (1,681)
659730-32-2

>  <URL> (1,681)
https://www.selleckchem.com/products/amg-517.html

$$$$
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Endothelin Receptor

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441798-33-0

>  <URL> (1,682)
https://www.selleckchem.com/products/macitentan.html

$$$$
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654065

>  <URL> (1,683)
https://www.selleckchem.com/products/zebularine.html

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188591-46-0

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ATPase

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856925-71-8

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1207360-89-1

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1174043-16-3

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Erlotinib(OSI-744)

>  <Synonyms> (1,692)
(CP358774, NSC 718781) HCl

>  <Target> (1,692)
EGFR

>  <Form> (1,692)
Hydrochloride

>  <CAS> (1,692)
183319-69-9

>  <URL> (1,692)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$

csChFnd80/07292114242D

 33 33  0  0  0  0  0  0  0  0999 V2000
   17.8867   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3115   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364   -6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.6742   -4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   -4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4618   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
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 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
 23 27  1  0  0  0  0
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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> (1,693)
2377

>  <Formula> (1,693)
C20H19N5Na2O6

>  <MolWeight> (1,693)
471.3743

>  <Cat> (1,693)
S1135

>  <Name> (1,693)
Pemetrexed

>  <Synonyms> (1,693)
LY-231514

>  <Target> (1,693)
DHFR, DNA/RNA Synthesis

>  <Form> (1,693)
Disodium salt

>  <CAS> (1,693)
150399-23-8

>  <URL> (1,693)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/07292114242D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    5.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661    5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    3.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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
    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,694)
2378

>  <Formula> (1,694)
C9H12ClF2N3O4

>  <MolWeight> (1,694)
299.6590864

>  <Cat> (1,694)
S1149

>  <Name> (1,694)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (1,694)
Gemzar

>  <Target> (1,694)
DNA/RNA Synthesis

>  <Form> (1,694)
Hydrochloride

>  <CAS> (1,694)
122111-03-9

>  <URL> (1,694)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/07292114242D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  6  1  2  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> (1,695)
2379

>  <Formula> (1,695)
C16H15BrClN5O4S

>  <MolWeight> (1,695)
488.7434

>  <Cat> (1,695)
S1205

>  <Name> (1,695)
PIK-75 

>  <Synonyms> (1,695)
N/A

>  <Target> (1,695)
PI3K, DNA-PK

>  <Form> (1,695)
Hydrochloride

>  <CAS> (1,695)
372196-77-5

>  <URL> (1,695)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/07292114242D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6764    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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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,696)
2380

>  <Formula> (1,696)
C14H16N4

>  <MolWeight> (1,696)
240.30364

>  <Cat> (1,696)
S1211

>  <Name> (1,696)
Imiquimod

>  <Synonyms> (1,696)
Aldara

>  <Target> (1,696)
Immunology & Inflammation related

>  <Form> (1,696)
Free Base

>  <CAS> (1,696)
99011-02-6

>  <URL> (1,696)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/07292114242D

102106  0  0  0  0  0  0  0  0999 V2000
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   11.9710    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    6.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9710    8.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,697)
2381

>  <Formula> (1,697)
C55H85N17O25S4

>  <MolWeight> (1,697)
1512.6223

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S1214

>  <Name> (1,697)
Bleomycin sulfate

>  <Synonyms> (1,697)
Blenoxane

>  <Target> (1,697)
DNA/RNA Synthesis

>  <Form> (1,697)
Sulfate

>  <CAS> (1,697)
9041-93-4

>  <URL> (1,697)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
Carboplatin.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,698)
2382

>  <Formula> (1,698)
C6H12N2O4Pt

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S1215

>  <Name> (1,698)
Carboplatin

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Paraplatin

>  <Target> (1,698)
DNA/RNA Synthesis

>  <Form> (1,698)
Free Base

>  <CAS> (1,698)
41575-94-4

>  <URL> (1,698)
http://www.selleckchem.com/products/Carboplatin.html

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,699)
2383

>  <Formula> (1,699)
C8H14N2O4Pt

>  <MolWeight> (1,699)
397.28576

>  <Cat> (1,699)
S1224

>  <Name> (1,699)
Oxaliplatin (Eloxatin)

>  <Synonyms> (1,699)
Eloxatin

>  <Target> (1,699)
DNA/RNA Synthesis 

>  <Form> (1,699)
Free Base

>  <CAS> (1,699)
61825-94-3

>  <URL> (1,699)
http://www.selleckchem.com/products/Eloxatin.html

$$$$
S1037.cdx
csChFnd80/07292114242D

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  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
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 19 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,700)
2384

>  <Formula> (1,700)
C25H52NO4P

>  <MolWeight> (1,700)
461.658441

>  <Cat> (1,700)
S1037

>  <Name> (1,700)
Perifosine (KRX-0401)

>  <Synonyms> (1,700)
NSC639966

>  <Target> (1,700)
Akt

>  <Form> (1,700)
Free Base

>  <CAS> (1,700)
157716-52-4

>  <URL> (1,700)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/07292114242D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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  3 18  1  6  0  0  0
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M  END
>  <Mol_ID> (1,701)
2385

>  <Formula> (1,701)
C20H16N2O4

>  <MolWeight> (1,701)
348.35204

>  <Cat> (1,701)
S1288

>  <Name> (1,701)
Camptothecin

>  <Synonyms> (1,701)
N/A

>  <Target> (1,701)
Topoisomerase

>  <Form> (1,701)
Free Base

>  <CAS> (1,701)
2114454

>  <URL> (1,701)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Oxibendazole.cdx
csChFnd80/07292114242D

 18 19  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
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    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 O   0  0  0  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
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   11.5073    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  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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  1 10  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,702)
2386

>  <Formula> (1,702)
C12H15N3O3

>  <MolWeight> (1,702)
249.2658

>  <Cat> (1,702)
S1851

>  <Name> (1,702)
Oxibendazole

>  <Synonyms> (1,702)
N/A

>  <Target> (1,702)
Others

>  <Form> (1,702)
Free Base

>  <CAS> (1,702)
20559-55-1

>  <URL> (1,702)
http://www.selleckchem.com/products/oxibendazole.html

$$$$
Danofloxacin mesylate.cdx
csChFnd80/07292114242D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.2474    5.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    4.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4600    7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7386    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  2  0  0  0  0
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M  END
>  <Mol_ID> (1,703)
2389

>  <Formula> (1,703)
C20H24FN3O6S

>  <MolWeight> (1,703)
453.4844632

>  <Cat> (1,703)
S3058

>  <Name> (1,703)
Danofloxacin Mesylate

>  <Synonyms> (1,703)
N/A

>  <Target> (1,703)
Antifection

>  <Form> (1,703)
Mesylate

>  <CAS> (1,703)
119478-55-6

>  <URL> (1,703)
http://www.selleckchem.com/products/danofloxacin-mesylate.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/07292114242D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,704)
2390

>  <Formula> (1,704)
C3H9NNa2O7P2

>  <MolWeight> (1,704)
279.033122

>  <Cat> (1,704)
S1311

>  <Name> (1,704)
Pamidronate Disodium

>  <Synonyms> (1,704)
Aredia

>  <Target> (1,704)
Others

>  <Form> (1,704)
Disodium salt

>  <CAS> (1,704)
57248-88-1

>  <URL> (1,704)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Ellagic acid.cdx
csChFnd80/07292114242D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 20  1  0  0  0  0
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M  END
>  <Mol_ID> (1,705)
2391

>  <Formula> (1,705)
C14H6O8

>  <MolWeight> (1,705)
302.19264

>  <Cat> (1,705)
S1327

>  <Name> (1,705)
Ellagic acid

>  <Synonyms> (1,705)
N/A

>  <Target> (1,705)
Topoisomerases

>  <Form> (1,705)
Free Base

>  <CAS> (1,705)
476-66-4

>  <URL> (1,705)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/07292114242D

 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> (1,706)
2393

>  <Formula> (1,706)
C17H22BrNO3

>  <MolWeight> (1,706)
368.26548

>  <Cat> (1,706)
S1339

>  <Name> (1,706)
Galanthamine hydrobromide

>  <Synonyms> (1,706)
Reminyl

>  <Target> (1,706)
AChR
mAChRs

>  <Form> (1,706)
Hydrobromide

>  <CAS> (1,706)
19453

>  <URL> (1,706)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/07292114242D

 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> (1,707)
2394

>  <Formula> (1,707)
C18H25ClN4O

>  <MolWeight> (1,707)
348.8703

>  <Cat> (1,707)
S1345

>  <Name> (1,707)
Granisetron HCl

>  <Synonyms> (1,707)
Kytril

>  <Target> (1,707)
5-HT Receptor

>  <Form> (1,707)
Hydrochloride

>  <CAS> (1,707)
107007-99-8

>  <URL> (1,707)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Ketoconazole.cdx
csChFnd80/07292114242D

 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
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,708)
2395

>  <Formula> (1,708)
C26H28Cl2N4O4

>  <MolWeight> (1,708)
531.43092

>  <Cat> (1,708)
S1353

>  <Name> (1,708)
Ketoconazole

>  <Synonyms> (1,708)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (1,708)
P450

>  <Form> (1,708)
Free Base

>  <CAS> (1,708)
65277-42-1

>  <URL> (1,708)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/07292114242D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,709)
2396

>  <Formula> (1,709)
C18H11N3O2S

>  <MolWeight> (1,709)
333.36384

>  <Cat> (1,709)
S1360

>  <Name> (1,709)
GSK1059615

>  <Synonyms> (1,709)
N/A

>  <Target> (1,709)
PI3K, mTOR

>  <Form> (1,709)
Free Base

>  <CAS> (1,709)
958852-01-2

>  <URL> (1,709)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/07292114242D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  6  0  0  0
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  8 13  1  0  0  0  0
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  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,710)
2398

>  <Formula> (1,710)
C10H17ClN2O4S3

>  <MolWeight> (1,710)
360.90098

>  <Cat> (1,710)
S1375

>  <Name> (1,710)
Dorzolamide HCL

>  <Synonyms> (1,710)
Trusopt, Cosopt

>  <Target> (1,710)
Carbonic Anhydrase

>  <Form> (1,710)
Hydrochloride

>  <CAS> (1,710)
130693-82-2

>  <URL> (1,710)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Varenicline tartrate.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,711)
2402

>  <Formula> (1,711)
C17H19N3O6

>  <MolWeight> (1,711)
361.34926

>  <Cat> (1,711)
S1440

>  <Name> (1,711)
Varenicline tartrate

>  <Synonyms> (1,711)
Chantix, Champix

>  <Target> (1,711)
AChR

>  <Form> (1,711)
Tartrate

>  <CAS> (1,711)
375815-87-5

>  <URL> (1,711)
http://www.selleckchem.com/products/Varenicline-tartrate.html

$$$$
Marbofloxacin.cdx
csChFnd80/07292114242D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,712)
2403

>  <Formula> (1,712)
C17H19FN4O4

>  <MolWeight> (1,712)
362.3555632

>  <Cat> (1,712)
S1464

>  <Name> (1,712)
Marbofloxacin

>  <Synonyms> (1,712)
Marbocyl, Zeniquin

>  <Target> (1,712)
Topoisomerase

>  <Form> (1,712)
Free Base

>  <CAS> (1,712)
115550-35-1

>  <URL> (1,712)
http://www.selleckchem.com/products/Marbofloxacin.html

$$$$
LY2228820.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,713)
2404

>  <Formula> (1,713)
C26H37FN6O6S2

>  <MolWeight> (1,713)
612.7369832

>  <Cat> (1,713)
S1494

>  <Name> (1,713)
LY2228820

>  <Synonyms> (1,713)
N/A

>  <Target> (1,713)
p38 MAPK

>  <Form> (1,713)
Dimesylate

>  <CAS> (1,713)
862507-23-1

>  <URL> (1,713)
http://www.selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,714)
2405

>  <Formula> (1,714)
C23H43N3O5

>  <MolWeight> (1,714)
441.60462

>  <Cat> (1,714)
S1506

>  <Name> (1,714)
Perindopril Erbumine (Aceon)

>  <Synonyms> (1,714)
Perindopril, Coversyl

>  <Target> (1,714)
RAAS

>  <Form> (1,714)
t-Butylamine

>  <CAS> (1,714)
107133-36-8

>  <URL> (1,714)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,715)
2406

>  <Formula> (1,715)
C25H28N6O

>  <MolWeight> (1,715)
428.52942

>  <Cat> (1,715)
S1507

>  <Name> (1,715)
Irbesartan (Avapro)

>  <Synonyms> (1,715)
BMS-186295, SR-47436                                                                          

>  <Target> (1,715)
RAAS

>  <Form> (1,715)
Free Base

>  <CAS> (1,715)
138402-11-6

>  <URL> (1,715)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/07292114242D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,716)
2407

>  <Formula> (1,716)
C16H18FN3O3

>  <MolWeight> (1,716)
319.3308232

>  <Cat> (1,716)
S1509

>  <Name> (1,716)
Norfloxacin (Norxacin)

>  <Synonyms> (1,716)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (1,716)
Others

>  <Form> (1,716)
Free Base

>  <CAS> (1,716)
70458-96-7

>  <URL> (1,716)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,717)
2408

>  <Formula> (1,717)
C8H14N3O6P

>  <MolWeight> (1,717)
279.187021

>  <Cat> (1,717)
S1516

>  <Name> (1,717)
Cidofovir (Vistide)

>  <Synonyms> (1,717)
Vistide

>  <Target> (1,717)
Others

>  <Form> (1,717)
Free Base

>  <CAS> (1,717)
113852-37-2

>  <URL> (1,717)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/07292114242D

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 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,718)
2409

>  <Formula> (1,718)
C19H32N2O4

>  <MolWeight> (1,718)
352.46838

>  <Cat> (1,718)
S1518

>  <Name> (1,718)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (1,718)
NeoProfen

>  <Target> (1,718)
COX

>  <Form> (1,718)
Lysine

>  <CAS> (1,718)
57469-77-9

>  <URL> (1,718)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
CCT129202.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,719)
2410

>  <Formula> (1,719)
C23H25ClN8OS

>  <MolWeight> (1,719)
497.0156

>  <Cat> (1,719)
S1519

>  <Name> (1,719)
CCT129202

>  <Synonyms> (1,719)
N/A

>  <Target> (1,719)
Aurora Kinase

>  <Form> (1,719)
Free Base

>  <CAS> (1,719)
942947-93-5

>  <URL> (1,719)
http://www.selleckchem.com/products/CCT129202.html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/07292114242D

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    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> (1,720)
2411

>  <Formula> (1,720)
C16H22ClN3

>  <MolWeight> (1,720)
291.81898

>  <Cat> (1,720)
S3146

>  <Name> (1,720)
Tripelennamine HCl

>  <Synonyms> (1,720)
N/A 

>  <Target> (1,720)
Histamine Receptor

>  <Form> (1,720)
HCl

>  <CAS> (1,720)
154-69-8

>  <URL> (1,720)
http://www.selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/07292114242D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,721)
2414

>  <Formula> (1,721)
C23H27FN4O2

>  <MolWeight> (1,721)
410.4844832

>  <Cat> (1,721)
S1615

>  <Name> (1,721)
Risperidone (Risperdal)

>  <Synonyms> (1,721)
R 64 766, Risperdal

>  <Target> (1,721)
5-HT Receptor

>  <Form> (1,721)
Free Base

>  <CAS> (1,721)
106266-06-2

>  <URL> (1,721)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

$$$$

csChFnd80/07292114242D

 18 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,722)
2415

>  <Formula> (1,722)
C4H18NNaO10P2

>  <MolWeight> (1,722)
325.123712

>  <Cat> (1,722)
S1624

>  <Name> (1,722)
Alendronate sodium trihydrate

>  <Synonyms> (1,722)
N/A

>  <Target> (1,722)
Others

>  <Form> (1,722)
Sodium Salt

>  <CAS> (1,722)
121268-17-5

>  <URL> (1,722)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/07292114242D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,723)
2417

>  <Formula> (1,723)
C10H13NO4

>  <MolWeight> (1,723)
211.21452

>  <Cat> (1,723)
S1642

>  <Name> (1,723)
Methyldopa (Aldomet)

>  <Synonyms> (1,723)
Aldoril 

>  <Target> (1,723)
Others

>  <Form> (1,723)
Free Base

>  <CAS> (1,723)
555-30-6

>  <URL> (1,723)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,724)
2418

>  <Formula> (1,724)
C9H13N3O5

>  <MolWeight> (1,724)
243.21662

>  <Cat> (1,724)
S1648

>  <Name> (1,724)
Cytarabine

>  <Synonyms> (1,724)
N/A 

>  <Target> (1,724)
Others

>  <Form> (1,724)
Free Base

>  <CAS> (1,724)
147-94-4

>  <URL> (1,724)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/07292114242D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 N   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    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
    3.6205    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 O   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
    0.0000    6.2976    0.0000 C   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
    5.3411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    8.2076    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
  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
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,725)
2419

>  <Formula> (1,725)
C16H20N4O3S

>  <MolWeight> (1,725)
348.42

>  <Cat> (1,725)
S1698

>  <Name> (1,725)
Torsemide (Demadex)

>  <Synonyms> (1,725)
Demadex

>  <Target> (1,725)
Others

>  <Form> (1,725)
Free Base

>  <CAS> (1,725)
56211-40-6

>  <URL> (1,725)
http://www.selleckchem.com/products/Torsemide(Demadex).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/07292114242D

 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> (1,726)
2420

>  <Formula> (1,726)
C24H30O6

>  <MolWeight> (1,726)
414.4914

>  <Cat> (1,726)
S1707

>  <Name> (1,726)
Eplerenone

>  <Synonyms> (1,726)
Inspra

>  <Target> (1,726)
Glucocorticoid Receptor

>  <Form> (1,726)
Free Base

>  <CAS> (1,726)
107724-20-9

>  <URL> (1,726)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

$$$$
SOLATENE (beta carotene).cdx
csChFnd80/07292114242D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2571    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    5.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0647    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7671    5.9431    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  1  1  0  0  0  0
  6  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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 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 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
 12 34  1  0  0  0  0
 16 35  1  0  0  0  0
 21 36  1  0  0  0  0
 25 37  1  0  0  0  0
 29 38  1  0  0  0  0
 33 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,727)
2421

>  <Formula> (1,727)
C40H56

>  <MolWeight> (1,727)
536.87264

>  <Cat> (1,727)
S1767

>  <Name> (1,727)
Beta Carotene

>  <Synonyms> (1,727)
¦Â,¦Â-Carotene, Provitamin A, Solatene, ¦Â-Carotene 

>  <Target> (1,727)
Others

>  <Form> (1,727)
Free Base

>  <CAS> (1,727)
7235-40-7

>  <URL> (1,727)
http://www.selleckchem.com/products/Beta-Carotene.html

$$$$
Deferiprone.cdx
csChFnd80/07292114242D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,728)
2422

>  <Formula> (1,728)
C7H9NO2

>  <MolWeight> (1,728)
139.15186

>  <Cat> (1,728)
S4067

>  <Name> (1,728)
Deferiprone

>  <Synonyms> (1,728)
N/A

>  <Target> (1,728)
Others

>  <Form> (1,728)
Free Base

>  <CAS> (1,728)
30652-11-0

>  <URL> (1,728)
http://www.selleckchem.com/products/deferiprone.html

$$$$
Sodium butyrate.cdx
csChFnd80/07292114242D

  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> (1,729)
2425

>  <Formula> (1,729)
C4H7NaO2

>  <MolWeight> (1,729)
110.08695

>  <Cat> (1,729)
S1999

>  <Name> (1,729)
Sodium butyrate

>  <Synonyms> (1,729)
Butyric acid sodium salt

>  <Target> (1,729)
HDAC

>  <Form> (1,729)
Sodium Salt

>  <CAS> (1,729)
156-54-7

>  <URL> (1,729)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Sodium orthovanadate.cdx
csChFnd80/07292114242D

  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> (1,730)
2426

>  <Formula> (1,730)
Na3O4V

>  <MolWeight> (1,730)
183.90841

>  <Cat> (1,730)
S2000

>  <Name> (1,730)
Sodium orthovanadate

>  <Synonyms> (1,730)
N/A

>  <Target> (1,730)
ATPase

>  <Form> (1,730)
Sodium Salt

>  <CAS> (1,730)
13721-39-6

>  <URL> (1,730)
http://www.selleckchem.com/products/Sodium-orthovanadate.html

$$$$
Taurine.cdx
csChFnd80/07292114242D

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C2H7NO3S

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S2008

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Taurine

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2-Aminoethanesulfonic acid

>  <Target> (1,731)
Others

>  <Form> (1,731)
Free Base

>  <CAS> (1,731)
107-35-7

>  <URL> (1,731)
http://www.selleckchem.com/products/Taurine.html

$$$$
Rheochrysidin.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,732)
2428

>  <Formula> (1,732)
C16H12O5

>  <MolWeight> (1,732)
284.26348

>  <Cat> (1,732)
S2395

>  <Name> (1,732)
Rheochrysidin (Physcione)

>  <Synonyms> (1,732)
Physcion, Physcione, Parietin, Emodin 3-methyl ether, NSC 251670 

>  <Target> (1,732)
Others

>  <Form> (1,732)
Free Base

>  <CAS> (1,732)
521-61-9

>  <URL> (1,732)
http://www.selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Fudosteine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,733)
2429

>  <Formula> (1,733)
C6H13NO3S

>  <MolWeight> (1,733)
179.23732

>  <Cat> (1,733)
S2129

>  <Name> (1,733)
Fudosteine

>  <Synonyms> (1,733)
N/A

>  <Target> (1,733)
Others

>  <Form> (1,733)
Free Base

>  <CAS> (1,733)
13189-98-5

>  <URL> (1,733)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,734)
2430

>  <Formula> (1,734)
C9H17NO2

>  <MolWeight> (1,734)
171.23678

>  <Cat> (1,734)
S2133

>  <Name> (1,734)
Gabapentin (Neurontin)

>  <Synonyms> (1,734)
Fanatrex, Gabarone, Neurontin

>  <Target> (1,734)
GABA Receptor

>  <Form> (1,734)
Free Base

>  <CAS> (1,734)
60142-96-3

>  <URL> (1,734)
http://www.selleckchem.com/products/Gabapentin(Neurontin).html

$$$$
Neratinib.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,735)
2432

>  <Formula> (1,735)
C30H29ClN6O3

>  <MolWeight> (1,735)
557.04266

>  <Cat> (1,735)
S2150

>  <Name> (1,735)
Neratinib (HKI-272)

>  <Synonyms> (1,735)
N/A 

>  <Target> (1,735)
HER2, EGFR

>  <Form> (1,735)
Free Base

>  <CAS> (1,735)
698387-09-6

>  <URL> (1,735)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

$$$$
R 788.cdx
csChFnd80/07292114242D

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 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,736)
2433

>  <Formula> (1,736)
C23H24FN6Na2O9P

>  <MolWeight> (1,736)
624.4231642

>  <Cat> (1,736)
S2206

>  <Name> (1,736)
R935788 (Fostamatinib disodium)

>  <Synonyms> (1,736)
N/A 

>  <Target> (1,736)
Syk

>  <Form> (1,736)
Sodium Salt

>  <CAS> (1,736)
1025687-58-4

>  <URL> (1,736)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,737)
2434

>  <Formula> (1,737)
C15H18N2O

>  <MolWeight> (1,737)
242.31622

>  <Cat> (1,737)
S2251

>  <Name> (1,737)
(-)-Huperzine A (HupA)

>  <Synonyms> (1,737)
N/A

>  <Target> (1,737)
AChR & GluR

>  <Form> (1,737)
Free Base

>  <CAS> (1,737)
102518-79-6

>  <URL> (1,737)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Diosmin.cdx
csChFnd80/07292114242D

 43 47  0  0  0  0  0  0  0  0999 V2000
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    3.6289    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9488    1.4000    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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 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  6  0  0  0
 20 23  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
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 40 35  1  0  0  0  0
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M  END
>  <Mol_ID> (1,738)
2435

>  <Formula> (1,738)
C28H32O15

>  <MolWeight> (1,738)
608.54468

>  <Cat> (1,738)
S2292

>  <Name> (1,738)
Diosmin

>  <Synonyms> (1,738)
N/A

>  <Target> (1,738)
Others

>  <Form> (1,738)
Free Base

>  <CAS> (1,738)
520-27-4

>  <URL> (1,738)
http://www.selleckchem.com/products/Diosmin.html

$$$$
Donepezil HCl.cdx
csChFnd80/07292114242D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,739)
2436

>  <Formula> (1,739)
C24H30ClNO3

>  <MolWeight> (1,739)
415.9529

>  <Cat> (1,739)
S2462

>  <Name> (1,739)
Donepezil HCl (Aricept)

>  <Synonyms> (1,739)
N/A 

>  <Target> (1,739)
AChR

>  <Form> (1,739)
Hydrochloride

>  <CAS> (1,739)
120011-70-3

>  <URL> (1,739)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Itraconazole.cdx
csChFnd80/07292114242D

 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
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   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
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    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
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 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> (1,740)
2437

>  <Formula> (1,740)
C35H38Cl2N8O4

>  <MolWeight> (1,740)
705.63342

>  <Cat> (1,740)
S2476

>  <Name> (1,740)
Itraconazole (Sporanox)

>  <Synonyms> (1,740)
Sporanox

>  <Target> (1,740)
P450 (e.g. CYP17)

>  <Form> (1,740)
Free Base

>  <CAS> (1,740)
84625-61-6

>  <URL> (1,740)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Neostigmine bromide.cdx
csChFnd80/07292114242D

 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> (1,741)
2438

>  <Formula> (1,741)
C12H19BrN2O2

>  <MolWeight> (1,741)
303.19546

>  <Cat> (1,741)
S2490

>  <Name> (1,741)
Neostigmine bromide (Prostigmin)

>  <Synonyms> (1,741)
Prostigmin, Vagostigmin

>  <Target> (1,741)
AChR

>  <Form> (1,741)
Bromide

>  <CAS> (1,741)
114-80-7

>  <URL> (1,741)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/07292114242D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,742)
2439

>  <Formula> (1,742)
C13H23NO7S

>  <MolWeight> (1,742)
337.38922

>  <Cat> (1,742)
S2507

>  <Name> (1,742)
Salbutamol sulfate (Albuterol)

>  <Synonyms> (1,742)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,742)
Adrenergic Receptor

>  <Form> (1,742)
Sulfate

>  <CAS> (1,742)
51022-70-9

>  <URL> (1,742)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/07292114242D

 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
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   10.9119    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (1,743)
2440

>  <Formula> (1,743)
C22H23ClN2O8

>  <MolWeight> (1,743)
478.87962

>  <Cat> (1,743)
S2527

>  <Name> (1,743)
Methacycline hydrochloride (Physiomycine)

>  <Synonyms> (1,743)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline 

>  <Target> (1,743)
Antifection

>  <Form> (1,743)
Hydrochloride 

>  <CAS> (1,743)
3963-95-9

>  <URL> (1,743)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/07292114242D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5990    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5990    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6443    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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7-Aminocephalosporanic acid

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7-ACA 

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Others

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Free Base

>  <CAS> (1,744)
957-68-6

>  <URL> (1,744)
http://www.selleckchem.com/products/7-Aminocephalosporanic-acid.html

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2444

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C15H9FN2O3

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N/A 

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CFTR

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Free Base

>  <CAS> (1,745)
775304-57-9

>  <URL> (1,745)
http://www.selleckchem.com/products/PTC124.html

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untitled.cdx
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C19H12F4N4O2

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S6005

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VX-702

>  <Synonyms> (1,746)
N/A

>  <Target> (1,746)
p38 MAPK 

>  <Form> (1,746)
Free Base

>  <CAS> (1,746)
745833-23-2

>  <URL> (1,746)
http://www.selleckchem.com/products/VX-702.html

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Lomefloxacin hydrochloride.cdx
csChFnd80/07292114242D

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>  <Formula> (1,747)
C17H20ClF2N3O3

>  <MolWeight> (1,747)
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S2539

>  <Name> (1,747)
Lomefloxacin hydrochloride (Maxaquin)

>  <Synonyms> (1,747)
Maxaquin, Okacyn, Uniquin

>  <Target> (1,747)
Antifection

>  <Form> (1,747)
Hydrochloride 

>  <CAS> (1,747)
98079-52-8

>  <URL> (1,747)
http://www.selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/07292114242D

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Hydralazine hydrochloride

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Apresoline

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Others

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Hydrochloride

>  <CAS> (1,748)
304-20-1

>  <URL> (1,748)
http://www.selleckchem.com/products/Hydralazine-hydrochloride.html

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PK-1587.cdx
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1197160-78-3

>  <URL> (1,749)
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Hedgehog, Smoothened

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1258861-20-9

>  <URL> (1,750)
http://www.selleckchem.com/products/ly2940680.html

$$$$
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Free Base

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503468-95-9 

>  <URL> (1,751)
http://www.selleckchem.com/products/nu7441.html

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SCH 900776.cdx
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CHK

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891494-63-6

>  <URL> (1,752)
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    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 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
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,753)
2458

>  <Formula> (1,753)
C25H29Cl3N2

>  <MolWeight> (1,753)
463.87016

>  <Cat> (1,753)
S1986

>  <Name> (1,753)
Meclizine dihydrochloride

>  <Synonyms> (1,753)
N/A

>  <Target> (1,753)
Others

>  <Form> (1,753)
Dihydrochloride

>  <CAS> (1,753)
1104-22-9

>  <URL> (1,753)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/07292114242D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,754)
2459

>  <Formula> (1,754)
C12H20ClN3O

>  <MolWeight> (1,754)
257.7597

>  <Cat> (1,754)
S1995

>  <Name> (1,754)
Procarbazine hydrochloride (Matulane)

>  <Synonyms> (1,754)
N/A 

>  <Target> (1,754)
DNA/RNA

>  <Form> (1,754)
Hydrochloride

>  <CAS> (1,754)
366-70-1

>  <URL> (1,754)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    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  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
  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  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
M  END
>  <Mol_ID> (1,755)
2460

>  <Formula> (1,755)
C14H15Cl2NS

>  <MolWeight> (1,755)
300.2466

>  <Cat> (1,755)
S1984

>  <Name> (1,755)
Ticlopidine hydrochloride

>  <Synonyms> (1,755)
N/A

>  <Target> (1,755)
P2 Receptor

>  <Form> (1,755)
Hydrochloride

>  <CAS> (1,755)
53885-35-1

>  <URL> (1,755)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    3.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    0.8817    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
  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
 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 17  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
M  END
>  <Mol_ID> (1,756)
2461

>  <Formula> (1,756)
C19H23Cl2N5O

>  <MolWeight> (1,756)
408.32482

>  <Cat> (1,756)
S2582

>  <Name> (1,756)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (1,756)
N/A 

>  <Target> (1,756)
5-HT Receptor

>  <Form> (1,756)
Hydrochloride

>  <CAS> (1,756)
25332-39-2 

>  <URL> (1,756)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/07292114242D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   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
    9.6869    5.5927    0.0000 O   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
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    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    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    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    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  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
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 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
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 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 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,757)
2462

>  <Formula> (1,757)
C23H14Na2O11

>  <MolWeight> (1,757)
512.3302

>  <Cat> (1,757)
S1911

>  <Name> (1,757)
Disodium Cromoglycate

>  <Synonyms> (1,757)
Gynazole

>  <Target> (1,757)
Calcium Channel

>  <Form> (1,757)
Disodium Salt

>  <CAS> (1,757)
15826-37-6

>  <URL> (1,757)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Tranexamic acid.cdx
csChFnd80/07292114242D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   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
    1.2124    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    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
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 O   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
  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  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,758)
2464

>  <Formula> (1,758)
C8H15NO2

>  <MolWeight> (1,758)
157.2102

>  <Cat> (1,758)
S1875

>  <Name> (1,758)
Tranexamic acid (Transamin)

>  <Synonyms> (1,758)
Cyklokapron 

>  <Form> (1,758)
Free Base

>  <CAS> (1,758)
1197-18-8

>  <URL> (1,758)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

$$$$
Flubendazole.cdx
csChFnd80/07292114242D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  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
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 19 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
M  END
>  <Mol_ID> (1,759)
2465

>  <Formula> (1,759)
C16H12FN3O3

>  <MolWeight> (1,759)
313.2831832

>  <Cat> (1,759)
S1837

>  <Name> (1,759)
Flubendazole (Flutelmium)

>  <Synonyms> (1,759)
N/A 

>  <Target> (1,759)
Others

>  <Form> (1,759)
Free Base

>  <CAS> (1,759)
31430-15-6

>  <URL> (1,759)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/07292114242D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0034    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0034    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6407    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8531    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0655    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2738    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5527    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4895    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895    4.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4201    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8428    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7445    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3119    7.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    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  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  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
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,760)
2468

>  <Formula> (1,760)
C18H34ClN2O8PS

>  <MolWeight> (1,760)
504.962921

>  <Cat> (1,760)
S2048

>  <Name> (1,760)
Clindamycin phosphate

>  <Synonyms> (1,760)
N/A

>  <Target> (1,760)
Antifection

>  <Form> (1,760)
Free Base

>  <CAS> (1,760)
24729-96-2

>  <URL> (1,760)
http://www.selleckchem.com/products/clindamycin-phosphate.html

$$$$
Etidronate.cdx
csChFnd80/07292114242D

 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
    1.2855    3.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    4.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    1.6783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    3.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  1  3  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,761)
2469

>  <Formula> (1,761)
C2H8O7P2

>  <MolWeight> (1,761)
206.028242

>  <Cat> (1,761)
S1857

>  <Name> (1,761)
Etidronate (Didronel)

>  <Synonyms> (1,761)
N/A 

>  <Target> (1,761)
phosphatase

>  <Form> (1,761)
Free Base

>  <CAS> (1,761)
2809-21-4

>  <URL> (1,761)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
Lornoxicam.cdx
csChFnd80/07292114242D

 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
    6.0538    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    2.6124    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 15 21  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,762)
2470

>  <Formula> (1,762)
C13H10ClN3O4S2

>  <MolWeight> (1,762)
371.8192

>  <Cat> (1,762)
S2047

>  <Name> (1,762)
Lornoxicam (Xefo)

>  <Synonyms> (1,762)
N/A 

>  <Target> (1,762)
COX

>  <Form> (1,762)
Free Base

>  <CAS> (1,762)
70374-39-9

>  <URL> (1,762)
http://www.selleckchem.com/products/lornoxicam-xefo.html

$$$$
CCT137690.cdx
csChFnd80/07292114242D

 36 41  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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 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (1,768)
2480

>  <Formula> (1,768)
C23H47N5O18S

>  <MolWeight> (1,768)
713.70698

>  <Cat> (1,768)
S4183

>  <Name> (1,768)
Paromomycin Sulfate

>  <Synonyms> (1,768)
N/A

>  <Target> (1,768)
Antifection

>  <Form> (1,768)
Sulfate

>  <CAS> (1,768)
1263-89-4

>  <URL> (1,768)
http://www.selleckchem.com/products/paromomycin-sulfate.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,769)
2481

>  <Formula> (1,769)
C26H24N6O4S

>  <MolWeight> (1,769)
516.57156

>  <Cat> (1,769)
S4236

>  <Name> (1,769)
Proflavine Hemisulfate

>  <Synonyms> (1,769)
N/A

>  <Target> (1,769)
Antifection

>  <Form> (1,769)
Sulfate

>  <CAS> (1,769)
1811-28-5

>  <URL> (1,769)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/07292114242D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  1  1  0  0  0  0
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M  END
>  <Mol_ID> (1,770)
2482

>  <Formula> (1,770)
C6H10NaO6

>  <MolWeight> (1,770)
201.12977

>  <Cat> (1,770)
S4245

>  <Name> (1,770)
Sodium ascorbate

>  <Synonyms> (1,770)
N/A

>  <Target> (1,770)
Vitamin

>  <Form> (1,770)
Sodium Salt

>  <CAS> (1,770)
134-03-2

>  <URL> (1,770)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Clodronate disodium.cdx
csChFnd80/07292114242D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,771)
2484

>  <Formula> (1,771)
CH2Cl2Na2O6P2

>  <MolWeight> (1,771)
288.856042

>  <Cat> (1,771)
S4108

>  <Name> (1,771)
Clodronate Disodium

>  <Synonyms> (1,771)
N/A

>  <Target> (1,771)
Others

>  <Form> (1,771)
Disodium salt

>  <CAS> (1,771)
22560-50-5, 10596-23-3(free base)

>  <URL> (1,771)
http://www.selleckchem.com/products/clodronate-disodium.html

$$$$
DBeQ.cdx
csChFnd80/07292114242D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  1  0  0  0  0
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 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,772)
2486

>  <Formula> (1,772)
C22H20N4

>  <MolWeight> (1,772)
340.421

>  <Cat> (1,772)
S7199

>  <Name> (1,772)
DBeQ

>  <Synonyms> (1,772)
N/A

>  <Target> (1,772)
p97

>  <Form> (1,772)
Free Base

>  <CAS> (1,772)
177355-84-9

>  <URL> (1,772)
http://www.selleckchem.com/products/dbeq.html

$$$$
GDC-0152.cdx
csChFnd80/07292114242D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   12.8169    9.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1756    7.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    8.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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IAP

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873652-48-3

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Cysteine Protease

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66701-25-5

>  <URL> (1,774)
http://www.selleckchem.com/products/e-64.html

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E1 Activating

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418805-02-4

>  <URL> (1,775)
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1450655-76-1

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1227163-84-9

>  <URL> (1,781)
http://www.selleckchem.com/products/azd3839.html

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>  <CAS> (1,782)
1234480-84-2

>  <URL> (1,782)
http://www.selleckchem.com/products/lrrk2-in-1.html

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LM-3632.cdx
csChFnd80/07292114242D

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>  <URL> (1,783)
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$$$$
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>  <Formula> (1,784)
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S7669

>  <Name> (1,784)
NPS-1034

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
c-Met

>  <Form> (1,784)
Free Base

>  <CAS> (1,784)
1221713-92-3

>  <URL> (1,784)
http://www.selleckchem.com/products/nps-1034.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,785)
2501

>  <Formula> (1,785)
C16H31N2O8P

>  <MolWeight> (1,785)
410.399701

>  <Cat> (1,785)
S2597

>  <Name> (1,785)
Oseltamivir Phosphate

>  <Synonyms> (1,785)
N/A

>  <Target> (1,785)
Antifection

>  <Form> (1,785)
Phosphate salt

>  <CAS> (1,785)
204255-11-8

>  <URL> (1,785)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
S4117.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,786)
2502

>  <Formula> (1,786)
C5H15N3O8P2

>  <MolWeight> (1,786)
307.135422

>  <Cat> (1,786)
S4117

>  <Name> (1,786)
Histamine Phosphate

>  <Synonyms> (1,786)
N/A

>  <Target> (1,786)
Histamine Receptor

>  <Form> (1,786)
Free Base

>  <CAS> (1,786)
51-74-1

>  <URL> (1,786)
http://www.selleckchem.com/products/histamine-phosphate.html

$$$$
AMI-1.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,787)
2504

>  <Formula> (1,787)
C21H14N2Na2O9S2

>  <MolWeight> (1,787)
548.4534

>  <Cat> (1,787)
S7884

>  <Name> (1,787)
AMI-1

>  <Synonyms> (1,787)
N/A

>  <Target> (1,787)
Histone Methyltransferase

>  <Form> (1,787)
disodium salt

>  <CAS> (1,787)
20324-87-2

>  <URL> (1,787)
http://www.selleckchem.com/products/ami-1.html

$$$$
GDC0623.cdx
csChFnd80/07292114242D

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>  <Formula> (1,792)
C24H25F2N3O4

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457.4698064

>  <Cat> (1,792)
S7694

>  <Name> (1,792)
AZD8186

>  <Synonyms> (1,792)
N/A

>  <Target> (1,792)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (1,792)
Free Base

>  <CAS> (1,792)
1627494-13-6

>  <URL> (1,792)
http://www.selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/07292114242D

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M  CFW  16 BOND_GSTEREO 5
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M  END
>  <Mol_ID> (1,793)
2510

>  <Formula> (1,793)
C18H23N5NaO8P

>  <MolWeight> (1,793)
491.367451

>  <Cat> (1,793)
S7858

>  <Name> (1,793)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (1,793)
dbcAMP

>  <Target> (1,793)
PKA

>  <Form> (1,793)
sodium salt

>  <CAS> (1,793)
16980-89-5

>  <URL> (1,793)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
UM171.cdx
csChFnd80/07292114242D

 34 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,794)
2511

>  <Formula> (1,794)
C25H27N9

>  <MolWeight> (1,794)
453.54218

>  <Cat> (1,794)
S7608

>  <Name> (1,794)
UM171

>  <Synonyms> (1,794)
N/A

>  <Target> (1,794)
Others

>  <Form> (1,794)
Free Base

>  <CAS> (1,794)
1448724-09-1

>  <URL> (1,794)
http://www.selleckchem.com/products/um171.html

$$$$
Pyrilamine Maleate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,795)
2512

>  <Formula> (1,795)
C21H27N3O5

>  <MolWeight> (1,795)
401.45618

>  <Cat> (1,795)
S4382

>  <Name> (1,795)
Pyrilamine maleate

>  <Synonyms> (1,795)
Mepyramine Maleate

>  <Target> (1,795)
Others

>  <Form> (1,795)
maleate

>  <CAS> (1,795)
59-33-6

>  <URL> (1,795)
http://www.selleckchem.com/products/pyrila

$$$$
RTA 408.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,796)
2513

>  <Formula> (1,796)
C33H44F2N2O3

>  <MolWeight> (1,796)
554.7108664

>  <Cat> (1,796)
S7672

>  <Name> (1,796)
Omaveloxolone (RTA-408)

>  <Synonyms> (1,796)
N/A

>  <Target> (1,796)
NF-¦ÊB

>  <Form> (1,796)
Free Base

>  <CAS> (1,796)
1474034-05-3

>  <URL> (1,796)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/07292114242D

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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,797)
2514

>  <Formula> (1,797)
C10H10BrN5NaO6P

>  <MolWeight> (1,797)
430.083831

>  <Cat> (1,797)
S7857

>  <Name> (1,797)
8-Bromo-cAMP

>  <Synonyms> (1,797)
N/A

>  <Target> (1,797)
PKA

>  <Form> (1,797)
sodium salt

>  <CAS> (1,797)
76939-46-3

>  <URL> (1,797)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,798)
2515

>  <Formula> (1,798)
C11H13BrFN7O4S

>  <MolWeight> (1,798)
438.2328232

>  <Cat> (1,798)
S7910

>  <Name> (1,798)
Epacadostat (INCB024360)

>  <Synonyms> (1,798)
N/A

>  <Target> (1,798)
IDO

>  <Form> (1,798)
Free Base

>  <CAS> (1,798)
1204669-58-8

>  <URL> (1,798)
http://www.selleckchem.com/products/epacadostat-incb024360.html

$$$$
BLU9931.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,799)
2516

>  <Formula> (1,799)
C26H22Cl2N4O3

>  <MolWeight> (1,799)
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>  <Cat> (1,799)
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>  <Name> (1,799)
BLU9931

>  <Synonyms> (1,799)
N/A

>  <Target> (1,799)
FGFR

>  <Form> (1,799)
Free Base

>  <CAS> (1,799)
1538604-68-0

>  <URL> (1,799)
http://www.selleckchem.com/products/blu9931.html

$$$$
TP-0903.cdx
csChFnd80/07292114242D

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1609960-30-6

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1346572-63-1

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M  END
>  <Mol_ID> (1,804)
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C28H32O6

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464.55008

>  <Cat> (1,804)
S7259

>  <Name> (1,804)
FLLL32

>  <Synonyms> (1,804)
N/A

>  <Target> (1,804)
JAK

>  <Form> (1,804)
Free Base

>  <CAS> (1,804)
1226895-15-3

>  <URL> (1,804)
http://www.selleckchem.com/products/flll32.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,805)
2524

>  <Formula> (1,805)
C9H11BrN2O5

>  <MolWeight> (1,805)
307.09804

>  <Cat> (1,805)
S7918

>  <Name> (1,805)
Bromodeoxyuridine (BrdU)

>  <Synonyms> (1,805)
N/A

>  <Target> (1,805)
DNA/RNA Synthesis

>  <Form> (1,805)
Free Base

>  <CAS> (1,805)
59-14-3

>  <URL> (1,805)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,806)
2525

>  <Formula> (1,806)
C5H6Na2O5

>  <MolWeight> (1,806)
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>  <Cat> (1,806)
S7873

>  <Name> (1,806)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (1,806)
N/A

>  <Target> (1,806)
Others

>  <Form> (1,806)
disodium salt

>  <CAS> (1,806)
103404-90-6

>  <URL> (1,806)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,807)
2526

>  <Formula> (1,807)
C26H44NNaO6S

>  <MolWeight> (1,807)
521.68543

>  <Cat> (1,807)
S7896

>  <Name> (1,807)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (1,807)
N/A

>  <Target> (1,807)
Antifection

>  <Form> (1,807)
sodium salt

>  <CAS> (1,807)
35807-85-3

>  <URL> (1,807)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,808)
2527

>  <Formula> (1,808)
C24H28N8O2

>  <MolWeight> (1,808)
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>  <Cat> (1,808)
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>  <Name> (1,808)
GDC-0032

>  <Synonyms> (1,808)
RG7604

>  <Target> (1,808)
PI3K

>  <Form> (1,808)
Free Base

>  <CAS> (1,808)
1282512-48-4

>  <URL> (1,808)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
CPI-360.cdx
csChFnd80/07292114242D

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M  END
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CPI-360

>  <Synonyms> (1,809)
N/A

>  <Target> (1,809)
Histone Methyltransferase

>  <Form> (1,809)
Free Base

>  <CAS> (1,809)
1802175-06-9

>  <URL> (1,809)
http://www.selleckchem.com/products/cpi-360.html

$$$$
ONO-4059.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,810)
2529

>  <Formula> (1,810)
C25H24N6O3

>  <MolWeight> (1,810)
456.49646

>  <Cat> (1,810)
S7877

>  <Name> (1,810)
ONO-4059

>  <Synonyms> (1,810)
ONO-WG-307

>  <Target> (1,810)
BTK

>  <Form> (1,810)
Free Base

>  <CAS> (1,810)
1351635-67-0

>  <URL> (1,810)
http://www.selleckchem.com/products/ono-4059.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,811)
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>  <Formula> (1,811)
C11H10N2O2S

>  <MolWeight> (1,811)
234.2743

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S7914

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Isoxazole 9 (ISX-9)

>  <Synonyms> (1,811)
N/A

>  <Target> (1,811)
Others

>  <Form> (1,811)
Free Base

>  <CAS> (1,811)
832115-62-5

>  <URL> (1,811)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Oleuropein.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,812)
2531

>  <Formula> (1,812)
C25H32O13

>  <MolWeight> (1,812)
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>  <Cat> (1,812)
S7867

>  <Name> (1,812)
Oleuropein

>  <Synonyms> (1,812)
N/A

>  <Target> (1,812)
ROS

>  <Form> (1,812)
Free Base

>  <CAS> (1,812)
32619-42-4

>  <URL> (1,812)
http://www.selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/07292114242D

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  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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 30 31  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
 32 35  1  1  0  0  0
 29 36  1  6  0  0  0
 36 37  1  0  0  0  0
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 38 39  2  0  0  0  0
 40 38  1  1  0  0  0
 40 41  1  0  0  0  0
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 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
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M  END
>  <Mol_ID> (1,813)
2532

>  <Formula> (1,813)
C39H67N5O7

>  <MolWeight> (1,813)
717.97858

>  <Cat> (1,813)
S7721

>  <Name> (1,813)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (1,813)
N/A

>  <Target> (1,813)
Microtubule Associated

>  <Form> (1,813)
Free Base

>  <CAS> (1,813)
474645-27-7

>  <URL> (1,813)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Dp44mT.cdx
csChFnd80/07292114242D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  7  9  1  0  0  0  0
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 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  2  0  0  0  0
M  CFW   7 B_NG_STER 1
M  END
>  <Mol_ID> (1,814)
2533

>  <Formula> (1,814)
C14H15N5S

>  <MolWeight> (1,814)
285.3674

>  <Cat> (1,814)
S7909

>  <Name> (1,814)
Dp44mT

>  <Synonyms> (1,814)
N/A

>  <Target> (1,814)
Others

>  <Form> (1,814)
Free Base

>  <CAS> (1,814)
152095-12-0

>  <URL> (1,814)
http://www.selleckchem.com/products/dp44mt.html

$$$$
Vidofludimus .cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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M  END
>  <Mol_ID> (1,815)
2534

>  <Formula> (1,815)
C20H18FNO4

>  <MolWeight> (1,815)
355.3596232

>  <Cat> (1,815)
S7262

>  <Name> (1,815)
Vidofludimus

>  <Synonyms> (1,815)
SC12267, 4SC-101

>  <Target> (1,815)
Dehydrogenase

>  <Form> (1,815)
Free Base

>  <CAS> (1,815)
717824-30-1

>  <URL> (1,815)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
PF-03084014.cdx
csChFnd80/07292114242D

 35 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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 29 33  1  0  0  0  0
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M  END
>  <Mol_ID> (1,816)
2535

>  <Formula> (1,816)
C27H41F2N5O

>  <MolWeight> (1,816)
489.6441464

>  <Cat> (1,816)
S8018

>  <Name> (1,816)
PF-03084014 (PF-3084014)

>  <Synonyms> (1,816)
N/A

>  <Target> (1,816)
Gamma-secretase

>  <Form> (1,816)
Free Base

>  <CAS> (1,816)
1290543-63-3

>  <URL> (1,816)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/07292114242D

 31 33  0  0  0  0  0  0  0  0999 V2000
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1675203-84-5

>  <URL> (1,817)
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csChFnd80/07292114242D

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Tiplaxtinin (PAI-039)

>  <Synonyms> (1,818)
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>  <Target> (1,818)
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Free Base

>  <CAS> (1,818)
393105-53-8

>  <URL> (1,818)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

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csChFnd80/07292114242D

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1619994-68-1

>  <URL> (1,819)
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   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.9087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,839)
2560

>  <Formula> (1,839)
C21H25ClN2O2

>  <MolWeight> (1,839)
372.8884

>  <Cat> (1,839)
S8483

>  <Name> (1,839)
CBL0137(CBL-0137)

>  <Synonyms> (1,839)
CBLC137, Curaxin 137

>  <Target> (1,839)
FACT,p53,NF-¦ÊB 

>  <Form> (1,839)
hydrochloride

>  <CAS> (1,839)
1197397-89-9

>  <URL> (1,839)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/07292114242D

  1  0  0  0  0  0  0  0  0  0999 V2000
   15.0250  -12.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,840)
2561

>  <Formula> (1,840)
R

>  <Cat> (1,840)
S5104

>  <Name> (1,840)
Tea polyphenol

>  <Synonyms> (1,840)
N/A

>  <Target> (1,840)
Others

>  <CAS> (1,840)
84650-60-2

>  <URL> (1,840)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5120 Elemicin.cdx
csChFnd80/07292114242D

 15 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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 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
    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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    0.0000    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
  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
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,841)
2562

>  <Formula> (1,841)
C12H16O3

>  <MolWeight> (1,841)
208.25364

>  <Cat> (1,841)
S5120

>  <Name> (1,841)
Elemicin

>  <Synonyms> (1,841)
3,4,5-trimethoxyallylbenzene

>  <Target> (1,841)
Others

>  <Form> (1,841)
free base

>  <CAS> (1,841)
487-11-6

>  <URL> (1,841)
http://www.selleckchem.com/products/elemicin.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/07292114242D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7580    2.4144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3263    3.7523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    7.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,842)
2564

>  <Formula> (1,842)
C13H22O3

>  <MolWeight> (1,842)
226.31198

>  <Cat> (1,842)
S5139

>  <Name> (1,842)
Methyl Dihydrojasmonate

>  <Synonyms> (1,842)
Hedione, Kharismal

>  <Target> (1,842)
Others

>  <Form> (1,842)
free base

>  <CAS> (1,842)
24851-98-7

>  <URL> (1,842)
http://www.selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5138 Citral.cdx
csChFnd80/07292114242D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,843)
2565

>  <Formula> (1,843)
C10H16O

>  <MolWeight> (1,843)
152.23344

>  <Cat> (1,843)
S5138

>  <Name> (1,843)
Citral

>  <Synonyms> (1,843)
Geranialdehyde

>  <Target> (1,843)
Others

>  <Form> (1,843)
free base

>  <CAS> (1,843)
5392-40-5

>  <URL> (1,843)
http://www.selleckchem.com/products/citral.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/07292114242D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,844)
2566

>  <Formula> (1,844)
C8H16O2

>  <MolWeight> (1,844)
144.21144

>  <Cat> (1,844)
S3944

>  <Name> (1,844)
Valproic acid

>  <Synonyms> (1,844)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (1,844)
HDAC1

>  <Form> (1,844)
free base

>  <CAS> (1,844)
99-66-1

>  <URL> (1,844)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S5119 Olivetol.cdx
csChFnd80/07292114242D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0401    3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    4.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,845)
2571

>  <Formula> (1,845)
C11H16O2

>  <MolWeight> (1,845)
180.24354

>  <Cat> (1,845)
S5119

>  <Name> (1,845)
Olivetol

>  <Synonyms> (1,845)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (1,845)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (1,845)
free base

>  <CAS> (1,845)
500-66-3

>  <URL> (1,845)
http://www.selleckchem.com/products/olivetol.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/07292114242D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6601    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0841    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    7.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,846)
2576

>  <Formula> (1,846)
C19H21NO2

>  <MolWeight> (1,846)
295.37554

>  <Cat> (1,846)
S3821

>  <Name> (1,846)
Nuciferine

>  <Synonyms> (1,846)
Sanjoinine E, (-)-Nuciferine, VLT 049|

>  <Target> (1,846)
Others

>  <Form> (1,846)
free base

>  <CAS> (1,846)
475-83-2

>  <URL> (1,846)
http://www.selleckchem.com/products/nuciferine.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/07292114242D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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>  <Formula> (1,847)
C5H11NO2Se

>  <MolWeight> (1,847)
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>  <Cat> (1,847)
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>  <Name> (1,847)
L-SelenoMethionine

>  <Synonyms> (1,847)
N/A

>  <Target> (1,847)
ROS

>  <Form> (1,847)
free base

>  <CAS> (1,847)
3211-76-5

>  <URL> (1,847)
http://www.selleckchem.com/products/l-selenomethionine.html

$$$$
ONC212.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,848)
2578

>  <Formula> (1,848)
C24H23F3N4O

>  <MolWeight> (1,848)
440.4608296

>  <Cat> (1,848)
S8673

>  <Name> (1,848)
ONC212

>  <Synonyms> (1,848)
N/A

>  <Target> (1,848)
Others

>  <Form> (1,848)
free base

>  <CAS> (1,848)
1807861-48-8

>  <URL> (1,848)
http://www.selleckchem.com/products/onc212.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,849)
2579

>  <Formula> (1,849)
C54H83NaO23

>  <MolWeight> (1,849)
1123.21279

>  <Cat> (1,849)
S3770

>  <Name> (1,849)
Sodium Aescinate

>  <Synonyms> (1,849)
Escin sodium salt

>  <Target> (1,849)
Others

>  <Form> (1,849)
sodium salt

>  <CAS> (1,849)
20977-05-3

>  <URL> (1,849)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,850)
2581

>  <Formula> (1,850)
C10H14O

>  <MolWeight> (1,850)
150.21756

>  <Cat> (1,850)
S3788

>  <Name> (1,850)
Carvacrol

>  <Synonyms> (1,850)
cymophenol

>  <Target> (1,850)
Others

>  <Form> (1,850)
free base

>  <CAS> (1,850)
499-75-2

>  <URL> (1,850)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3779 cis-Anethol.cdx
csChFnd80/07292114242D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8516    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,851)
2582

>  <Formula> (1,851)
C10H12O

>  <MolWeight> (1,851)
148.20168

>  <Cat> (1,851)
S3779

>  <Name> (1,851)
cis-Anethole

>  <Synonyms> (1,851)
(Z)-Anethole, Cis-p-Propenylanisole, Cis-p-Anethole

>  <Target> (1,851)
Others

>  <Form> (1,851)
free base

>  <CAS> (1,851)
104-46-1

>  <URL> (1,851)
http://www.selleckchem.com/products/cis-anethole.html

$$$$
S3752 isoleucine.cdx
csChFnd80/07292114242D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,852)
2583

>  <Formula> (1,852)
C6H13NO2

>  <MolWeight> (1,852)
131.17292

>  <Cat> (1,852)
S3752

>  <Name> (1,852)
isoleucine

>  <Synonyms> (1,852)
Ile

>  <Target> (1,852)
Others

>  <Form> (1,852)
free base

>  <CAS> (1,852)
73-32-5

>  <URL> (1,852)
http://www.selleckchem.com/products/isoleucine.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/07292114242D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,853)
2585

>  <Formula> (1,853)
C10H16O

>  <MolWeight> (1,853)
152.23344

>  <Cat> (1,853)
S3853

>  <Name> (1,853)
Perillyl alcohol

>  <Synonyms> (1,853)
Perilla alcohol, Isocarveol

>  <Target> (1,853)
Others

>  <Form> (1,853)
free base

>  <CAS> (1,853)
536-59-4

>  <URL> (1,853)
http://www.selleckchem.com/products/perillyl-alcohol.html

$$$$
S3871 Muscone.cdx
csChFnd80/07292114242D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,854)
2587

>  <Formula> (1,854)
C16H30O

>  <MolWeight> (1,854)
238.4088

>  <Cat> (1,854)
S3871

>  <Name> (1,854)
Muscone

>  <Synonyms> (1,854)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (1,854)
Immunology & Inflammation

>  <Form> (1,854)
free base

>  <CAS> (1,854)
541-91-3

>  <URL> (1,854)
http://www.selleckchem.com/products/muscone.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/07292114242D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,855)
2590

>  <Formula> (1,855)
C12H20O2

>  <MolWeight> (1,855)
196.286

>  <Cat> (1,855)
S3893

>  <Name> (1,855)
Bornyl acetate

>  <Synonyms> (1,855)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (1,855)
Immunology & Inflammation

>  <Form> (1,855)
free base

>  <CAS> (1,855)
76-49-3

>  <URL> (1,855)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/07292114242D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0618    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6372    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  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
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,856)
2591

>  <Formula> (1,856)
C5H10N2O3

>  <MolWeight> (1,856)
146.1445

>  <Cat> (1,856)
S3963

>  <Name> (1,856)
DL-Glutamine

>  <Synonyms> (1,856)
Glutamin, 2-amino-4-carbamoylbutanoic acid

>  <Target> (1,856)
Others

>  <Form> (1,856)
free base

>  <CAS> (1,856)
1825942

>  <URL> (1,856)
http://www.selleckchem.com/products/dl-glutamine.html

$$$$
S3891 Vincamine.cdx
csChFnd80/07292114242D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    5.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,857)
2592

>  <Formula> (1,857)
C21H26N2O3

>  <MolWeight> (1,857)
354.44274

>  <Cat> (1,857)
S3891

>  <Name> (1,857)
Vincamine

>  <Synonyms> (1,857)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (1,857)
Others

>  <Form> (1,857)
free base

>  <CAS> (1,857)
1617-90-9

>  <URL> (1,857)
http://www.selleckchem.com/products/vincamine.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/07292114242D

 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
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   11.2823    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2685    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
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  6  1  1  0  0  0  0
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  1 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,858)
2593

>  <Formula> (1,858)
C17H15N9

>  <MolWeight> (1,858)
345.3613

>  <Cat> (1,858)
S7674

>  <Name> (1,858)
Savolitinib(AZD6094, HMPL-504)

>  <Synonyms> (1,858)
Volitinib

>  <Target> (1,858)
MET

>  <Form> (1,858)
free base

>  <CAS> (1,858)
1313725-88-0

>  <URL> (1,858)
http://www.selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/07292114242D

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   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,859)
2594

>  <Formula> (1,859)
C14H27NaO5S

>  <MolWeight> (1,859)
330.41595

>  <Cat> (1,859)
S3801

>  <Name> (1,859)
Sodium Houttuyfonate

>  <Synonyms> (1,859)
N/A

>  <Target> (1,859)
Antifection

>  <Form> (1,859)
sodium salt

>  <CAS> (1,859)
1847-58-1

>  <URL> (1,859)
http://www.selleckchem.com/products/sodium-houttuyfonate.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,860)
2595

>  <Formula> (1,860)
C18H24O

>  <MolWeight> (1,860)
256.38256

>  <Cat> (1,860)
S3813

>  <Name> (1,860)
Bakuchiol

>  <Synonyms> (1,860)
(S)-(+)-Bakuchiol

>  <Target> (1,860)
Immunology & Inflammation related

>  <Form> (1,860)
free base

>  <CAS> (1,860)
10309-37-2

>  <URL> (1,860)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
WT161.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,861)
2596

>  <Formula> (1,861)
C27H30N4O3

>  <MolWeight> (1,861)
458.5521

>  <Cat> (1,861)
S8495

>  <Name> (1,861)
WT161

>  <Synonyms> (1,861)
N/A

>  <Target> (1,861)
HDAC1,2,6

>  <Form> (1,861)
free base

>  <CAS> (1,861)
1206731-57-8

>  <URL> (1,861)
http://www.selleckchem.com/products/wt161.html

$$$$
BTSA1.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,862)
2597

>  <Formula> (1,862)
C21H14N6OS2

>  <MolWeight> (1,862)
430.50546

>  <Cat> (1,862)
S8650

>  <Name> (1,862)
BTSA1

>  <Synonyms> (1,862)
N/A

>  <Target> (1,862)
Bax

>  <Form> (1,862)
free base

>  <CAS> (1,862)
314761-14-3

>  <URL> (1,862)
http://www.selleckchem.com/products/btsa1.html

$$$$
tetramisole hydrochloride.cdx
csChFnd80/07292114242D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8230    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3088    2.2805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7088    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8088    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,863)
2600

>  <Formula> (1,863)
C11H13ClN2S

>  <MolWeight> (1,863)
240.75232

>  <Cat> (1,863)
S4094

>  <Name> (1,863)
Tetramisole HCl

>  <Synonyms> (1,863)
N/A

>  <Target> (1,863)
Antifection

>  <Form> (1,863)
Hydrochloride

>  <CAS> (1,863)
5086-74-8, 5036-02-2(free base)

>  <URL> (1,863)
http://www.selleckchem.com/products/tetramisole-hcl.html

$$$$
Vitamin A palmitate.cdx
csChFnd80/07292114242D

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5142    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,864)
2601

>  <Formula> (1,864)
C36H60O2

>  <MolWeight> (1,864)
524.8604

>  <Cat> (1,864)
S4126

>  <Name> (1,864)
Vitamin A Palmitate

>  <Synonyms> (1,864)
N/A

>  <Target> (1,864)
Others

>  <Form> (1,864)
Free Base

>  <CAS> (1,864)
79-81-2 

>  <URL> (1,864)
http://www.selleckchem.com/products/vitamin-a-palmitate.html

$$$$
Bromosporine.cdx
csChFnd80/07292114242D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5275    8.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 16  2  0  0  0  0
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 17 23  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (1,865)
2602

>  <Formula> (1,865)
C17H20N6O4S

>  <MolWeight> (1,865)
404.4435

>  <Cat> (1,865)
S7233

>  <Name> (1,865)
Bromosporine

>  <Synonyms> (1,865)
N/A

>  <Target> (1,865)
Epigenetic Reader Domain

>  <Form> (1,865)
Free Base

>  <URL> (1,865)
http://www.selleckchem.com/products/bromosporine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/07292114242D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2501    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2501    2.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    4.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0757    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4924    5.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 18  1  0  0  0  0
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 10 35  1  6  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
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 19 22  1  0  0  0  0
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 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 27  1  0  0  0  0
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 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 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
M  END
>  <Mol_ID> (1,866)
2604

>  <Formula> (1,866)
C23H28ClN3O7

>  <MolWeight> (1,866)
493.93732

>  <Cat> (1,866)
S4226

>  <Name> (1,866)
Minocycline HCl

>  <Synonyms> (1,866)
N/A

>  <Target> (1,866)
Antifectio

>  <Form> (1,866)
Hydrochloride

>  <CAS> (1,866)
13614-98-7

>  <URL> (1,866)
http://www.selleckchem.com/products/minocycline-hcl.html

$$$$
NSC 405020.cdx
csChFnd80/07292114242D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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71555-25-4

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csChFnd80/07292114242D

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>  <Mol_ID> (1,872)
2610

>  <Formula> (1,872)
C32H37N5O3

>  <MolWeight> (1,872)
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>  <Cat> (1,872)
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>  <Name> (1,872)
EPZ005687

>  <Synonyms> (1,872)
N/A

>  <Target> (1,872)
Histone Methyltransferase

>  <Form> (1,872)
Free Base

>  <CAS> (1,872)
1396772-26-1

>  <URL> (1,872)
http://www.selleckchem.com/products/epz005687.html

$$$$
AZD3514.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,873)
2611

>  <Formula> (1,873)
C25H32F3N7O2

>  <MolWeight> (1,873)
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>  <Cat> (1,873)
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>  <Name> (1,873)
AZD3514

>  <Synonyms> (1,873)
N/A

>  <Target> (1,873)
Androgen Receptor

>  <Form> (1,873)
Free Base

>  <CAS> (1,873)
1240299-33-5

>  <URL> (1,873)
http://www.selleckchem.com/products/azd3514.html

$$$$
PD123319.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,874)
2612

>  <Formula> (1,874)
C31H32N4O3

>  <MolWeight> (1,874)
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>  <Cat> (1,874)
S7098

>  <Name> (1,874)
PD123319

>  <Synonyms> (1,874)
N/A

>  <Target> (1,874)
RAAS

>  <Form> (1,874)
Free Base

>  <CAS> (1,874)
130663-39-7

>  <URL> (1,874)
http://www.selleckchem.com/products/pd123319.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,875)
2613

>  <Formula> (1,875)
C15H11ClN2OS

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302.77864

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SKI II

>  <Synonyms> (1,875)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (1,875)
S1P Receptor

>  <Form> (1,875)
Free Base

>  <CAS> (1,875)
312636-16-1

>  <URL> (1,875)
http://www.selleckchem.com/products/ski-ii.html

$$$$
GW501516.cds
csChFnd80/07292114242D

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>  <Mol_ID> (1,876)
2614

>  <Formula> (1,876)
C21H18F3NO3S2

>  <MolWeight> (1,876)
453.4977296

>  <Cat> (1,876)
S5615

>  <Name> (1,876)
GW501516

>  <Synonyms> (1,876)
N/A

>  <Target> (1,876)
PPAR¦Ä

>  <Form> (1,876)
free base

>  <CAS> (1,876)
317318-70-0

>  <URL> (1,876)
http://selleckchem.com/products/.html

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,877)
2615

>  <Formula> (1,877)
C16H17N3O4S

>  <MolWeight> (1,877)
347.38888

>  <Cat> (1,877)
S1502

>  <Name> (1,877)
Cephalexin (Cefalexin)

>  <Synonyms> (1,877)
Cefalexin, Alcephin, Cefablan, keflex,Cefadin, Tepaxin

>  <Target> (1,877)
Antifection

>  <Form> (1,877)
Free Base

>  <CAS> (1,877)
15686-71-2

>  <URL> (1,877)
http://www.selleckchem.com/products/Cephalexin-(Cefalexin).html

$$$$
purmorphamine.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,878)
2616

>  <Formula> (1,878)
C31H32N6O2

>  <MolWeight> (1,878)
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>  <Cat> (1,878)
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>  <Name> (1,878)
Purmorphamine

>  <Synonyms> (1,878)
N/A

>  <Target> (1,878)
Hedgehog/Smoothened

>  <Form> (1,878)
Free Base

>  <CAS> (1,878)
483367-10-8

>  <URL> (1,878)
http://www.selleckchem.com/products/purmorphamine.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,879)
2617

>  <Formula> (1,879)
C17H15BrF2N4O3

>  <MolWeight> (1,879)
441.2268064

>  <Cat> (1,879)
S7007

>  <Name> (1,879)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Synonyms> (1,879)
N/A

>  <Target> (1,879)
MEK

>  <Form> (1,879)
Free Base

>  <CAS> (1,879)
606143-89-9

>  <URL> (1,879)
http://www.selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
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M  END
>  <Mol_ID> (1,884)
2622

>  <Formula> (1,884)
C24H26N4O

>  <MolWeight> (1,884)
386.48944

>  <Cat> (1,884)
S7127

>  <Name> (1,884)
TIC10 analogue

>  <Synonyms> (1,884)
TRAIL-inducing Compound 10

>  <Target> (1,884)
Akt

>  <Form> (1,884)
Free Base

>  <CAS> (1,884)
41276-02-2

>  <URL> (1,884)
http://www.selleckchem.com/products/tic10.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,885)
2623

>  <Formula> (1,885)
C22H22ClN5O2

>  <MolWeight> (1,885)
423.89538

>  <Cat> (1,885)
S7189

>  <Name> (1,885)
I-BET-762

>  <Synonyms> (1,885)
GSK525762, GSK525762A

>  <Target> (1,885)
Epigenetic Reader Domain

>  <Form> (1,885)
Free Base

>  <CAS> (1,885)
1260907-17-2

>  <URL> (1,885)
http://www.selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/07292114242D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,886)
2624

>  <Formula> (1,886)
C16H10BrN3O2

>  <MolWeight> (1,886)
356.1735

>  <Cat> (1,886)
S7198

>  <Name> (1,886)
BIO

>  <Synonyms> (1,886)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (1,886)
GSK-3

>  <Form> (1,886)
Free Base

>  <CAS> (1,886)
667463-62-9

>  <URL> (1,886)
http://www.selleckchem.com/products/bio.html

$$$$

csChFnd80/07292114242D

 29 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,887)
2625

>  <Formula> (1,887)
C18H19Na2O8P

>  <MolWeight> (1,887)
440.291961

>  <Cat> (1,887)
S7204

>  <Name> (1,887)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (1,887)
N/A

>  <Target> (1,887)
Microtubule Associated

>  <Form> (1,887)
Disodium salt

>  <CAS> (1,887)
168555-66-6

>  <URL> (1,887)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
Thiamet G.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,888)
2626

>  <Formula> (1,888)
C9H16N2O4S

>  <MolWeight> (1,888)
248.29934

>  <Cat> (1,888)
S7213

>  <Name> (1,888)
Thiamet G 

>  <Synonyms> (1,888)
N/A

>  <Target> (1,888)
Others

>  <Form> (1,888)
Free Base

>  <CAS> (1,888)
1009816-48-1

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

$$$$
OAC1.cdx
csChFnd80/07292114242D

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1396841-57-8

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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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    3.8598    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  8 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,894)
2632

>  <Formula> (1,894)
C15H14O3

>  <MolWeight> (1,894)
242.26986

>  <Cat> (1,894)
S7261

>  <Name> (1,894)
Beta-Lapachone

>  <Synonyms> (1,894)
¦Â-Lapachone, ARQ-501

>  <Target> (1,894)
Topoisomerase

>  <Form> (1,894)
Free Base

>  <CAS> (1,894)
4707-32-8

>  <URL> (1,894)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
ZM39923 HCl.cdx
csChFnd80/07292114242D

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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    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
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  1  6  1  0  0  0  0
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 15 16  1  0  0  0  0
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 24 25  1  0  0  0  0
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 15 19  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,895)
2633

>  <Formula> (1,895)
C23H26ClNO

>  <MolWeight> (1,895)
367.91164

>  <Cat> (1,895)
S8004

>  <Name> (1,895)
ZM 39923 HCl

>  <Synonyms> (1,895)
N/A

>  <Target> (1,895)
JAK

>  <Form> (1,895)
HCl

>  <CAS> (1,895)
1021868-92-7

>  <URL> (1,895)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/07292114242D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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 11 12  1  0  0  0  0
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 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> (1,896)
2635

>  <Formula> (1,896)
C12H11N3O

>  <MolWeight> (1,896)
213.23524

>  <Cat> (1,896)
S8076

>  <Name> (1,896)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (1,896)
N/A

>  <Target> (1,896)
Dehydrogenase

>  <Form> (1,896)
Free Base

>  <CAS> (1,896)
91396-88-2

>  <URL> (1,896)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGC 0946.cdx
csChFnd80/07292114242D

 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
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    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
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    7.2827    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  1  7  1  0  0  0  0
  7  8  1  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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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 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> (1,897)
2636

>  <Formula> (1,897)
C28H40BrN7O4

>  <MolWeight> (1,897)
618.5657

>  <Cat> (1,897)
S7079

>  <Name> (1,897)
SGC 0946

>  <Synonyms> (1,897)
N/A

>  <Target> (1,897)
Histone Methyltransferase

>  <Form> (1,897)
Free Base

>  <URL> (1,897)
http://www.selleckchem.com/products/sgc-0946.html

$$$$
Erastin.cdx
csChFnd80/07292114242D

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 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (1,898)
2637

>  <Formula> (1,898)
C30H31ClN4O4

>  <MolWeight> (1,898)
547.04454

>  <Cat> (1,898)
S7242

>  <Name> (1,898)
Erastin

>  <Synonyms> (1,898)
N/A

>  <Target> (1,898)
Ferroptosis

>  <Form> (1,898)
Free Base

>  <CAS> (1,898)
571203-78-6

>  <URL> (1,898)
http://www.selleckchem.com/products/erastin.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/07292114242D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    5.6000    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2986    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  3  9  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,899)
2638

>  <Formula> (1,899)
C14H11Cl3N2O3

>  <MolWeight> (1,899)
361.60774

>  <Cat> (1,899)
S8077

>  <Name> (1,899)
RI-1

>  <Synonyms> (1,899)
RAD51 inhibitor 1

>  <Target> (1,899)
Others

>  <Form> (1,899)
Free Base

>  <CAS> (1,899)
415713-60-9

>  <URL> (1,899)
http://www.selleckchem.com/products/ri-1.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,900)
2639

>  <Formula> (1,900)
C26H27N5O5S2

>  <MolWeight> (1,900)
553.65308

>  <Cat> (1,900)
S7207

>  <Name> (1,900)
Ro 31-8220 Mesylate

>  <Synonyms> (1,900)
Bisindolylmaleimide IX Mesylate

>  <Target> (1,900)
PKC

>  <Form> (1,900)
Mesylate

>  <CAS> (1,900)
138489-18-6

>  <URL> (1,900)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
AZD1981.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,901)
2640

>  <Formula> (1,901)
C19H17ClN2O3S

>  <MolWeight> (1,901)
388.86788

>  <Cat> (1,901)
S7263

>  <Name> (1,901)
AZD1981

>  <Synonyms> (1,901)
N/A

>  <Target> (1,901)
GPR

>  <Form> (1,901)
Free Base

>  <CAS> (1,901)
802904-66-1

>  <URL> (1,901)
http://www.selleckchem.com/products/azd1981.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,902)
2641

>  <Formula> (1,902)
C32H43NO4

>  <MolWeight> (1,902)
505.68812

>  <Cat> (1,902)
S8078

>  <Name> (1,902)
Bardoxolone Methyl

>  <Synonyms> (1,902)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (1,902)
I¦ÊB/IKK

>  <Form> (1,902)
Free Base

>  <CAS> (1,902)
218600-53-4

>  <URL> (1,902)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
CZC24832.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,903)
2642

>  <Formula> (1,903)
C15H17FN6O2S

>  <MolWeight> (1,903)
364.3978832

>  <Cat> (1,903)
S7018

>  <Name> (1,903)
CZC24832

>  <Synonyms> (1,903)
N/A

>  <Target> (1,903)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (1,903)
Free Base

>  <CAS> (1,903)
1159824-67-5

>  <URL> (1,903)
http://www.selleckchem.com/products/czc24832.html

$$$$
SGI-1027.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,904)
2643

>  <Formula> (1,904)
C27H23N7O

>  <MolWeight> (1,904)
461.51782

>  <Cat> (1,904)
S7276

>  <Name> (1,904)
SGI-1027

>  <Synonyms> (1,904)
DNA Methyltransferase Inhibitor II

>  <Target> (1,904)
DNA Methyltransferase

>  <Form> (1,904)
Free Base

>  <CAS> (1,904)
1020149-73-8

>  <URL> (1,904)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
SRPIN340.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,905)
2644

>  <Formula> (1,905)
C18H18F3N3O

>  <MolWeight> (1,905)
349.3502296

>  <Cat> (1,905)
S7270

>  <Name> (1,905)
SRPIN340

>  <Synonyms> (1,905)
N/A

>  <Target> (1,905)
Others

>  <Form> (1,905)
Free Base

>  <CAS> (1,905)
218156-96-8

>  <URL> (1,905)
http://www.selleckchem.com/products/srpin340.html

$$$$
ETP-46464.cdx
csChFnd80/07292114242D

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mTOR

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>  <CAS> (1,906)
1345675-02-6

>  <URL> (1,906)
http://www.selleckchem.com/products/etp-46464.html

$$$$
Golgicide A.cdx
csChFnd80/07292114242D

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Golgicide A

>  <Synonyms> (1,907)
N/A

>  <Target> (1,907)
ATPase

>  <Form> (1,907)
Free Base

>  <CAS> (1,907)
1139889-93-2

>  <URL> (1,907)
http://www.selleckchem.com/products/golgicide-a.html

$$$$
XL388.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,908)
2647

>  <Formula> (1,908)
C23H22FN3O4S

>  <MolWeight> (1,908)
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>  <Cat> (1,908)
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>  <Name> (1,908)
XL388

>  <Synonyms> (1,908)
N/A

>  <Target> (1,908)
mTOR

>  <Form> (1,908)
Free Base

>  <CAS> (1,908)
1251156-08-7

>  <URL> (1,908)
http://www.selleckchem.com/products/xl388.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,909)
2648

>  <Formula> (1,909)
C27H28F3N7O3

>  <MolWeight> (1,909)
555.5515296

>  <Cat> (1,909)
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>  <Name> (1,909)
Rociletinib (CO-1686, AVL-301)

>  <Synonyms> (1,909)
CNX-419, AVL-301

>  <Target> (1,909)
EGFR

>  <Form> (1,909)
Free Base

>  <CAS> (1,909)
1374640-70-6

>  <URL> (1,909)
http://www.selleckchem.com/products/co-1686.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/07292114242D

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Dorsomorphin (Compound C) 2HCl

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AMPK

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1219168-18-9

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Rac

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1380432-32-5

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1333151-73-7

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1221485-83-1

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http://www.selleckchem.com/products/skepinone-l.html

$$$$
aminacrine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,915)
2655

>  <Formula> (1,915)
C13H10N2

>  <MolWeight> (1,915)
194.2319

>  <Cat> (1,915)
S4303

>  <Name> (1,915)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Synonyms> (1,915)
Aminacrine

>  <Target> (1,915)
Others

>  <Form> (1,915)
Free Base

>  <CAS> (1,915)
90-45-9

>  <URL> (1,915)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
bendroflumethiazide.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,916)
2658

>  <Formula> (1,916)
C15H14F3N3O4S2

>  <MolWeight> (1,916)
421.4145696

>  <Cat> (1,916)
S4387

>  <Name> (1,916)
bendroflumethiazide

>  <Synonyms> (1,916)
Bendrofluazide

>  <Target> (1,916)
Others

>  <Form> (1,916)
Free Base

>  <CAS> (1,916)
73-48-3

>  <URL> (1,916)
http://www.selleckchem.com/products/bendroflumethiazide.html

$$$$
benzthiazide.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,917)
2660

>  <Formula> (1,917)
C15H14ClN3O4S3

>  <MolWeight> (1,917)
431.93736

>  <Cat> (1,917)
S4308

>  <Name> (1,917)
benzthiazide

>  <Synonyms> (1,917)
Benzothiazide

>  <Target> (1,917)
Others

>  <Form> (1,917)
Free Base

>  <CAS> (1,917)
91-33-8

>  <URL> (1,917)
http://www.selleckchem.com/products/benzthiazide.html

$$$$
cinoxacin.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,918)
2671

>  <Formula> (1,918)
C12H10N2O5

>  <MolWeight> (1,918)
262.2182

>  <Cat> (1,918)
S4361

>  <Name> (1,918)
cinoxacin

>  <Synonyms> (1,918)
N/A

>  <Target> (1,918)
Others

>  <Form> (1,918)
Free Base

>  <CAS> (1,918)
28657-80-9

>  <URL> (1,918)
http://www.selleckchem.com/products/cinoxacin.html

$$$$
clofoctol.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,919)
2672

>  <Formula> (1,919)
C21H26Cl2O

>  <MolWeight> (1,919)
365.33654

>  <Cat> (1,919)
S4394

>  <Name> (1,919)
clofoctol

>  <Synonyms> (1,919)
N/A

>  <Target> (1,919)
Others

>  <Form> (1,919)
Free Base

>  <CAS> (1,919)
37693-01-9

>  <URL> (1,919)
http://www.selleckchem.com/products/clofoctol.html

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/07292114242D

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    3.6294    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6485    4.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    5.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    4.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0366    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    0.0620    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  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
  7 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 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,920)
2673

>  <Formula> (1,920)
C19H36ClNO2

>  <MolWeight> (1,920)
345.94764

>  <Cat> (1,920)
S4373

>  <Name> (1,920)
DicycloMine  Hydrochloride

>  <Synonyms> (1,920)
Dicycloverine HCl

>  <Target> (1,920)
Others

>  <Form> (1,920)
Hydrochloride

>  <CAS> (1,920)
67-92-5

>  <URL> (1,920)
http://www.selleckchem.com/products/dicyclomine-hcl.html

$$$$
glafenine hydrochloride.cdx
csChFnd80/07292114242D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.5661    9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8093    7.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7887    8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    4.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8505    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0525    4.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339    6.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2486    2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0302    2.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6140    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.0108    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4367    0.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    7.0299    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
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,921)
2678

>  <Formula> (1,921)
C19H18Cl2N2O4

>  <MolWeight> (1,921)
409.26322

>  <Cat> (1,921)
S4362

>  <Name> (1,921)
glafenine hydrochloride

>  <Synonyms> (1,921)
N/A

>  <Target> (1,921)
Others

>  <Form> (1,921)
hydrochloride

>  <CAS> (1,921)
65513-72-6

>  <URL> (1,921)
http://www.selleckchem.com/products/glafenine-hcl.html

$$$$
isoetharine mesylate.cdx
csChFnd80/07292114242D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.1000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.6601    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    5.4477    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    7.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  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
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,922)
2680

>  <Formula> (1,922)
C14H25NO6S

>  <MolWeight> (1,922)
335.4164

>  <Cat> (1,922)
S4330

>  <Name> (1,922)
isoetharine mesylate

>  <Synonyms> (1,922)
N/A

>  <Target> (1,922)
Others

>  <Form> (1,922)
mesylate

>  <CAS> (1,922)
7279-75-6

>  <URL> (1,922)
http://www.selleckchem.com/products/isoetharine-mesylate.html

$$$$
isoxicam.cdx
csChFnd80/07292114242D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.0698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    1.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    3.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    5.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    3.1773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    5.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7647    3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    4.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041    5.5600    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  2  0  0  0  0
 10  5  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
 12 14  2  0  0  0  0
 13 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 15  2  0  0  0  0
 17 20  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,923)
2681

>  <Formula> (1,923)
C14H13N3O5S

>  <MolWeight> (1,923)
335.33512

>  <Cat> (1,923)
S4398

>  <Name> (1,923)
isoxicam

>  <Synonyms> (1,923)
N/A

>  <Target> (1,923)
Others

>  <Form> (1,923)
Free Base

>  <CAS> (1,923)
34552-84-6

>  <URL> (1,923)
http://www.selleckchem.com/products/isoxicam.html

$$$$
mepenzolate bromide.cdx
csChFnd80/07292114242D

 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
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2589    1.3753    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8966    2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2489    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507    1.5312    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  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
  8 12  2  0  0  0  0
 11 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
 13 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 13  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,924)
2682

>  <Formula> (1,924)
C21H26BrNO3

>  <MolWeight> (1,924)
420.34004

>  <Cat> (1,924)
S4375

>  <Name> (1,924)
mepenzolate bromide

>  <Synonyms> (1,924)
N/A

>  <Target> (1,924)
Others

>  <Form> (1,924)
bromide

>  <CAS> (1,924)
76-90-4

>  <URL> (1,924)
http://www.selleckchem.com/products/mepenzolate-bromide.html

$$$$
mesoridazine besylate.cdx
csChFnd80/07292114242D

 36 39  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
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M  END
>  <Mol_ID> (1,925)
2684

>  <Formula> (1,925)
C27H32N2O4S3

>  <MolWeight> (1,925)
544.74898

>  <Cat> (1,925)
S4334

>  <Name> (1,925)
mesoridazine besylate

>  <Synonyms> (1,925)
N/A

>  <Target> (1,925)
Others

>  <Form> (1,925)
besylate

>  <CAS> (1,925)
32672-69-8

>  <URL> (1,925)
http://www.selleckchem.com/products/mesoridazine-besylate.html

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,926)
2685

>  <Formula> (1,926)
C22H36N2O10S

>  <MolWeight> (1,926)
520.59364

>  <Cat> (1,926)
S4335

>  <Name> (1,926)
metaproterenol sulfate

>  <Synonyms> (1,926)
Orciprenaline Sulfate

>  <Target> (1,926)
Others

>  <Form> (1,926)
sulfate

>  <CAS> (1,926)
5874-97-5

>  <URL> (1,926)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

$$$$
metaraminol bitartrate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (1,927)
2686

>  <Formula> (1,927)
C13H19NO8

>  <MolWeight> (1,927)
317.29186

>  <Cat> (1,927)
S4336

>  <Name> (1,927)
metaraminol bitartrate

>  <Synonyms> (1,927)
Metaradrine Bitartrate

>  <Target> (1,927)
Others

>  <Form> (1,927)
bitartrate

>  <CAS> (1,927)
33402-03-8

>  <URL> (1,927)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

$$$$
meticrane.cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,928)
2687

>  <Formula> (1,928)
C10H13NO4S2

>  <MolWeight> (1,928)
275.34452

>  <Cat> (1,928)
S4339

>  <Name> (1,928)
meticrane

>  <Synonyms> (1,928)
N/A

>  <Target> (1,928)
Others

>  <Form> (1,928)
Free Base

>  <CAS> (1,928)
1084-65-7

>  <URL> (1,928)
http://www.selleckchem.com/products/meticrane.html

$$$$
nialamide.cdx
csChFnd80/07292114242D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,929)
2689

>  <Formula> (1,929)
C16H18N4O2

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Free Base

>  <CAS> (1,929)
18969

>  <URL> (1,929)
http://www.selleckchem.com/products/nialamide.html

$$$$
nifenazone.cdx
csChFnd80/07292114242D

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C17H16N4O2

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308.33454

>  <Cat> (1,930)
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>  <Name> (1,930)
nifenazone

>  <Synonyms> (1,930)
N/A

>  <Target> (1,930)
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>  <Form> (1,930)
Free Base

>  <CAS> (1,930)
2139-47-1

>  <URL> (1,930)
http://www.selleckchem.com/products/nifenazone.html

$$$$
pasiniazid.cdx
csChFnd80/07292114242D

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C13H14N4O4

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290.27466

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S4404

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pasiniazid

>  <Synonyms> (1,931)
N/A

>  <Target> (1,931)
Others

>  <Form> (1,931)
Isonicotinic 

>  <CAS> (1,931)
2066-89-9

>  <URL> (1,931)
http://www.selleckchem.com/products/pasiniazid.html

$$$$
pentoxifylline.cdx
csChFnd80/07292114242D

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C13H18N4O3

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S4345

>  <Name> (1,932)
pentoxifylline

>  <Synonyms> (1,932)
N/A

>  <Target> (1,932)
Others

>  <Form> (1,932)
Free Base

>  <CAS> (1,932)
1677687

>  <URL> (1,932)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
pimozide.cdx
csChFnd80/07292114242D

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2695

>  <Formula> (1,933)
C28H29F2N3O

>  <MolWeight> (1,933)
461.5461664

>  <Cat> (1,933)
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>  <Name> (1,933)
pimozide

>  <Synonyms> (1,933)
N/A

>  <Target> (1,933)
Others

>  <Form> (1,933)
Free Base

>  <CAS> (1,933)
2062-78-4

>  <URL> (1,933)
http://www.selleckchem.com/products/pimozide.html

$$$$
proadifen hydrochloride .cdx
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,934)
2697

>  <Formula> (1,934)
C23H32ClNO2

>  <MolWeight> (1,934)
389.95868

>  <Cat> (1,934)
S4381

>  <Name> (1,934)
proadifen hydrochloride

>  <Synonyms> (1,934)
SKF 525-A HCl

>  <Target> (1,934)
Others

>  <Form> (1,934)
hydrochloride

>  <CAS> (1,934)
62-68-0

>  <URL> (1,934)
http://www.selleckchem.com/products/proadifen-hcl.html

$$$$
procodazole.cdx
csChFnd80/07292114242D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6460    3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,935)
2698

>  <Formula> (1,935)
C10H10N2O2

>  <MolWeight> (1,935)
190.1986

>  <Cat> (1,935)
S4408

>  <Name> (1,935)
procodazole

>  <Synonyms> (1,935)
N/A

>  <Target> (1,935)
Others

>  <Form> (1,935)
Free Base

>  <CAS> (1,935)
23249-97-0

>  <URL> (1,935)
http://www.selleckchem.com/products/procodazole.html

$$$$
terfenadine.cdx
csChFnd80/07292114242D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.5000    5.4124    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
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
 24 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 24  1  0  0  0  0
 23 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 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,936)
2703

>  <Formula> (1,936)
C32H41NO2

>  <MolWeight> (1,936)
471.67344

>  <Cat> (1,936)
S4353

>  <Name> (1,936)
terfenadine

>  <Synonyms> (1,936)
N/A

>  <Target> (1,936)
Others

>  <Form> (1,936)
Free Base

>  <CAS> (1,936)
50679-08-8

>  <URL> (1,936)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7397    2.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,937)
2704

>  <Formula> (1,937)
C21H27ClN2S2

>  <MolWeight> (1,937)
407.03548

>  <Cat> (1,937)
S5563

>  <Name> (1,937)
Thioridazine hydrochloride

>  <Synonyms> (1,937)
Aldazine, Mellaril

>  <Target> (1,937)
Others

>  <Form> (1,937)
hydrochloride 

>  <CAS> (1,937)
130-61-0

>  <URL> (1,937)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
Ebastine.cdx
csChFnd80/07292114242D

 35 38  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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M  END
>  <Mol_ID> (1,938)
2706

>  <Formula> (1,938)
C32H39NO2

>  <MolWeight> (1,938)
469.65756

>  <Cat> (1,938)
S4262

>  <Name> (1,938)
Ebastine

>  <Synonyms> (1,938)
N/A

>  <Target> (1,938)
Others

>  <Form> (1,938)
Free Base

>  <CAS> (1,938)
90729-43-4

>  <URL> (1,938)
http://www.selleckchem.com/products/ebastine.html

$$$$
bms-345541.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
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Epigenetic Reader Domain

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1044870-39-4

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JAK

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945755-56-6

>  <URL> (1,944)
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$$$$
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csChFnd80/07292114242D

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trimipramine maleate

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maleate

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521-78-8

>  <URL> (1,945)
http://www.selleckchem.com/products/trimipramine-maleate.html

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CFTR inhibitor 172

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CFTR

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307510-92-5

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Raf

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1228591-30-7

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519055-62-0

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UNC1999.cdx
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338967-87-6

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$$$$
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DYRK

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Free Base

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http://www.selleckchem.com/products/az191.html

$$$$
MM-102.cdx
csChFnd80/07292114242D

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HMTase Inhibitor IX

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Histone Methyltransferase

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Free Base

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1417329-24-8

>  <URL> (1,957)
http://www.selleckchem.com/products/mm-102.html

$$$$
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JAK

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937272-79-2

>  <URL> (1,958)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
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500287-72-9

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JSH-23.cdx
csChFnd80/07292114242D

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749886-87-1

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Sorafenib.cdx
csChFnd80/07292114242D

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Raf

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284461-73-0

>  <URL> (1,961)
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RG2833 (RGFP109).cdx
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HDAC

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1215493-56-3

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300801-52-9

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>  <Formula> (1,968)
C17H11F6N7O

>  <MolWeight> (1,968)
443.3059592

>  <Cat> (1,968)
S7252

>  <Name> (1,968)
Selinexor (KPT-330)

>  <Synonyms> (1,968)
N/A

>  <Target> (1,968)
CRM1

>  <Form> (1,968)
Free Base

>  <CAS> (1,968)
1393477-72-9

>  <URL> (1,968)
http://www.selleckchem.com/products/kpt-330.html

$$$$
NMS-873.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,969)
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>  <Formula> (1,969)
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>  <Cat> (1,969)
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>  <Name> (1,969)
NMS-873

>  <Synonyms> (1,969)
N/A

>  <Target> (1,969)
p97

>  <Form> (1,969)
Free Base

>  <CAS> (1,969)
1418013-75-8

>  <URL> (1,969)
http://www.selleckchem.com/products/nms-873.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,970)
2738

>  <Formula> (1,970)
C17H16O4

>  <MolWeight> (1,970)
284.30654

>  <Cat> (1,970)
S7414

>  <Name> (1,970)
Caffeic acid phenethyl ester(CAPE)

>  <Synonyms> (1,970)
CAPE, Phenylethyl Caffeate

>  <Target> (1,970)
NF-¦ÊB

>  <Form> (1,970)
Free Base

>  <CAS> (1,970)
104594-70-9

>  <URL> (1,970)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
ASP3026   structure.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (1,971)
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Free Base

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88321-09-9

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ATPase

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219793-45-0

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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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phosphatase

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1164470-53-4

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236392-56-6

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>  <Mol_ID> (2,012)
2787

>  <Formula> (2,012)
C19H18ClN3O4

>  <MolWeight> (2,012)
387.81692

>  <Cat> (2,012)
S7458

>  <Name> (2,012)
VER-49009

>  <Synonyms> (2,012)
CCT0129397

>  <Target> (2,012)
HSP

>  <Form> (2,012)
Free Base

>  <CAS> (2,012)
940289-57-6

>  <URL> (2,012)
http://www.selleckchem.com/products/ver-49009.html

$$$$
GS-9973.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,013)
2788

>  <Formula> (2,013)
C23H21N7O

>  <MolWeight> (2,013)
411.45914

>  <Cat> (2,013)
S7523

>  <Name> (2,013)
Entospletinib (GS-9973)

>  <Synonyms> (2,013)
N/A

>  <Target> (2,013)
Syk

>  <Form> (2,013)
Free Base

>  <CAS> (2,013)
1229208-44-9

>  <URL> (2,013)
http://www.selleckchem.com/products/gs-9973.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,014)
2789

>  <Formula> (2,014)
C17H22Cl2N2O3S

>  <MolWeight> (2,014)
405.33918

>  <Cat> (2,014)
S7333

>  <Name> (2,014)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (2,014)
N/A

>  <Target> (2,014)
Rho

>  <Form> (2,014)
Free Base

>  <CAS> (2,014)
No

>  <URL> (2,014)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
DMH1.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,015)
2790

>  <Formula> (2,015)
C24H20N4O

>  <MolWeight> (2,015)
380.4418

>  <Cat> (2,015)
S7146

>  <Name> (2,015)
DMH1

>  <Synonyms> (2,015)
N/A

>  <Target> (2,015)
TGF-beta/Smad

>  <Form> (2,015)
Free Base

>  <CAS> (2,015)
1206711-16-1

>  <URL> (2,015)
http://www.selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,016)
2791

>  <Formula> (2,016)
C25H22N6

>  <MolWeight> (2,016)
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>  <Cat> (2,016)
S7147

>  <Name> (2,016)
LDN-212854

>  <Synonyms> (2,016)
BMP Inhibitor III

>  <Target> (2,016)
TGF-beta/Smad

>  <Form> (2,016)
Free Base

>  <CAS> (2,016)
1432597-26-6

>  <URL> (2,016)
http://www.selleckchem.com/products/ldn-212854.html

$$$$
LB 42708.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,017)
2792

>  <Formula> (2,017)
C30H27BrN4O2

>  <MolWeight> (2,017)
555.46498

>  <Cat> (2,017)
S7467

>  <Name> (2,017)
LB42708

>  <Synonyms> (2,017)
N/A

>  <Target> (2,017)
Transferase

>  <Form> (2,017)
Free Base

>  <CAS> (2,017)
226929-39-1

>  <URL> (2,017)
http://www.selleckchem.com/products/lb42708.html

$$$$
CGP 57380.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,018)
2793

>  <Formula> (2,018)
C11H9FN6

>  <MolWeight> (2,018)
244.2277632

>  <Cat> (2,018)
S7421

>  <Name> (2,018)
CGP 57380

>  <Synonyms> (2,018)
N/A

>  <Target> (2,018)
MNK

>  <Form> (2,018)
Free Base

>  <CAS> (2,018)
522629-08-9

>  <URL> (2,018)
http://www.selleckchem.com/products/cgp57380.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,019)
2794

>  <Formula> (2,019)
C15H26N2O5

>  <MolWeight> (2,019)
314.37734

>  <Cat> (2,019)
S7392

>  <Name> (2,019)
Loxistatin Acid (E-64C)

>  <Synonyms> (2,019)
NSC 694279, EP 475

>  <Target> (2,019)
Cysteine Protease

>  <Form> (2,019)
Free Base

>  <CAS> (2,019)
76684-89-4

>  <URL> (2,019)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,020)
2795

>  <Formula> (2,020)
C6H9NO5

>  <MolWeight> (2,020)
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>  <Cat> (2,020)
S7483

>  <Name> (2,020)
DMOG

>  <Synonyms> (2,020)
Dimethyloxalylglycine

>  <Target> (2,020)
Hydroxylase

>  <Form> (2,020)
Free Base

>  <CAS> (2,020)
89464-63-1

>  <URL> (2,020)
http://www.selleckchem.com/products/dmog.html

$$$$
PU-H71.cdx
csChFnd80/07292114242D

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1357302-64-7

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Losmapimod

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>  <Target> (2,037)
p38 MAPK

>  <Form> (2,037)
Free Base

>  <CAS> (2,037)
585543-15-3

>  <URL> (2,037)
http://www.selleckchem.com/products/losmapimod.html

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YH239-EE.cdx
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>  <Formula> (2,038)
C25H27Cl2N3O4

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YH239-EE

>  <Synonyms> (2,038)
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>  <Target> (2,038)
Mdm2

>  <Form> (2,038)
Free Base

>  <CAS> (2,038)
1364488-67-4

>  <URL> (2,038)
http://www.selleckchem.com/products/yh239-ee.html

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GNE-0877

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N/A

>  <Target> (2,039)
Others

>  <Form> (2,039)
Free Base

>  <CAS> (2,039)
1374828-69-9

>  <URL> (2,039)
http://www.selleckchem.com/products/gne-0877.html

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1572414-83-5

>  <URL> (2,040)
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5852-78-8

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356057-34-6

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1204144-28-4

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313553-47-8

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2828

>  <Formula> (2,049)
C17H14Br3N5OS

>  <MolWeight> (2,049)
576.10296

>  <Cat> (2,049)
S7539

>  <Name> (2,049)
PTC-209 HBr

>  <Synonyms> (2,049)
N/A

>  <Target> (2,049)
Others

>  <Form> (2,049)
Free Base

>  <CAS> (2,049)
1217022-63-3

>  <URL> (2,049)
http://www.selleckchem.com/products/ptc-209-hbr.html

$$$$
CX-6258 HCl .cdx
csChFnd80/07292114242D

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.5195    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0886    2.3692    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7191   10.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2803    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    7.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823    7.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9013    1.2195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 31 27  1  0  0  0  0
 30 32  1  0  0  0  0
 24 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,050)
2829

>  <Formula> (2,050)
C26H25Cl2N3O3

>  <MolWeight> (2,050)
498.401

>  <Cat> (2,050)
S7041

>  <Name> (2,050)
CX-6258 HCl

>  <Synonyms> (2,050)
N/A

>  <Target> (2,050)
Pim

>  <Form> (2,050)
Hydrochloride

>  <CAS> (2,050)
1353859-00-3

>  <URL> (2,050)
http://www.selleckchem.com/products/CX-6258.html

$$$$
EHT 1864.cdx
csChFnd80/07292114242D

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   22.9815    0.0000    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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M  END
>  <Mol_ID> (2,051)
2830

>  <Formula> (2,051)
C25H29Cl2F3N2O4S

>  <MolWeight> (2,051)
581.4749696

>  <Cat> (2,051)
S7482

>  <Name> (2,051)
EHT 1864 2HCl

>  <Synonyms> (2,051)
N/A

>  <Target> (2,051)
Rho

>  <Form> (2,051)
Dihydrochloride

>  <CAS> (2,051)
754240-09-0

>  <URL> (2,051)
http://www.selleckchem.com/products/eht-1864.html

$$$$
EMD 1214063.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,052)
2831

>  <Formula> (2,052)
C29H28N6O2

>  <MolWeight> (2,052)
492.57162

>  <Cat> (2,052)
S7067

>  <Name> (2,052)
Tepotinib (EMD 1214063)

>  <Synonyms> (2,052)
N/A

>  <Target> (2,052)
c-Met

>  <Form> (2,052)
Free Base

>  <CAS> (2,052)
1100598-32-0

>  <URL> (2,052)
http://www.selleckchem.com/products/emd-1214063.html

$$$$
LDC000067.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,058)
2838

>  <Formula> (2,058)
C34H37N5O4

>  <MolWeight> (2,058)
579.68868

>  <Cat> (2,058)
S7051

>  <Name> (2,058)
CGI1746

>  <Synonyms> (2,058)
N/A

>  <Target> (2,058)
BTK

>  <Form> (2,058)
Free Base

>  <CAS> (2,058)
910232-84-7

>  <URL> (2,058)
http://www.selleckchem.com/products/cgi1746.html

$$$$
PI-1840.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,059)
2839

>  <Formula> (2,059)
C22H26N4O3

>  <MolWeight> (2,059)
394.46684

>  <Cat> (2,059)
S7462

>  <Name> (2,059)
PI-1840

>  <Synonyms> (2,059)
N/A

>  <Target> (2,059)
Proteasome

>  <Form> (2,059)
Free Base

>  <CAS> (2,059)
1401223-22-0

>  <URL> (2,059)
http://www.selleckchem.com/products/pi-1840.html

$$$$
(-)-p-Bromotetramisole oxalate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,060)
2840

>  <Formula> (2,060)
C13H13BrN2O4S

>  <MolWeight> (2,060)
373.22232

>  <Cat> (2,060)
S7383

>  <Name> (2,060)
(-)-p-Bromotetramisole Oxalate

>  <Synonyms> (2,060)
L-p-Bromotetramisole Oxalate

>  <Target> (2,060)
Others

>  <Form> (2,060)
Oxalate

>  <CAS> (2,060)
62284-79-1

>  <URL> (2,060)
http://www.selleckchem.com/products/--p-Bromotetramisole-Oxalate.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/07292114242D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,061)
2841

>  <Formula> (2,061)
C8H11ClFNO2S

>  <MolWeight> (2,061)
239.6948432

>  <Cat> (2,061)
S7378

>  <Name> (2,061)
AEBSF HCl

>  <Synonyms> (2,061)
N/A

>  <Target> (2,061)
Serine Protease

>  <Form> (2,061)
Hydrochloride

>  <CAS> (2,061)
30827-99-7

>  <URL> (2,061)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,062)
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>  <Formula> (2,062)
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>  <Name> (2,062)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (2,062)
N/A

>  <Target> (2,062)
MALT

>  <Form> (2,062)
Free Base

>  <CAS> (2,062)
1047953-91-2

>  <URL> (2,062)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
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>  <Formula> (2,063)
C26H37N5O5

>  <MolWeight> (2,063)
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>  <Cat> (2,063)
S7434

>  <Name> (2,063)
TAPI-1

>  <Synonyms> (2,063)
N/A

>  <Target> (2,063)
Others

>  <Form> (2,063)
Free Base

>  <CAS> (2,063)
171235-71-5

>  <URL> (2,063)
http://www.selleckchem.com/products/tapi-1.html

$$$$
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PF-03758309

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PAK

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898044-15-0

>  <URL> (2,064)
http://www.selleckchem.com/products/pf-3758309.html

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>  <Formula> (2,065)
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>  <Cat> (2,065)
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>  <Name> (2,065)
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>  <Synonyms> (2,065)
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>  <Target> (2,065)
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>  <Form> (2,065)
Free Base

>  <CAS> (2,065)
1446144-04-2

>  <URL> (2,065)
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M  END
>  <Mol_ID> (2,066)
2846

>  <Formula> (2,066)
C13H10Cl2N2O4S

>  <MolWeight> (2,066)
361.2005

>  <Cat> (2,066)
S7484

>  <Name> (2,066)
FH535

>  <Synonyms> (2,066)
N/A

>  <Target> (2,066)
Wnt/beta-catenin

>  <Form> (2,066)
Free Base

>  <CAS> (2,066)
108409-83-2

>  <URL> (2,066)
http://www.selleckchem.com/products/fh535.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/07292114242D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   32
1/2H2SO4
M  END
>  <Mol_ID> (2,067)
2847

>  <Formula> (2,067)
C20H38N6O4R

>  <MolWeight> (2,067)
426.55352

>  <Cat> (2,067)
S7380

>  <Name> (2,067)
Leupeptin Hemisulfate

>  <Synonyms> (2,067)
N/A

>  <Target> (2,067)
Serine Protease

>  <Form> (2,067)
Free Base

>  <CAS> (2,067)
103476-89-7

>  <URL> (2,067)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/07292114242D

 36 37  0  0  0  0  0  0  0  0999 V2000
    9.7222   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,068)
2848

>  <Formula> (2,068)
C22H31Cl2N7O5

>  <MolWeight> (2,068)
544.43144

>  <Cat> (2,068)
S7417

>  <Name> (2,068)
Puromycin 2HCl

>  <Synonyms> (2,068)
N/A

>  <Target> (2,068)
Antifection

>  <Form> (2,068)
Dihydrochloride

>  <CAS> (2,068)
58-58-2

>  <URL> (2,068)
http://www.selleckchem.com/products/Puromycin-2HCl.html

$$$$
TMP269.cdx
csChFnd80/07292114242D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,069)
2849

>  <Formula> (2,069)
C25H21F3N4O3S

>  <MolWeight> (2,069)
514.5194496

>  <Cat> (2,069)
S7324

>  <Name> (2,069)
TMP269

>  <Synonyms> (2,069)
N/A

>  <Target> (2,069)
HDAC

>  <Form> (2,069)
Free Base

>  <CAS> (2,069)
1314890-29-3

>  <URL> (2,069)
http://www.selleckchem.com/products/tmp269.html

$$$$
BAY57-1293.cdx
csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
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26305-03-3

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HIF

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1227158-85-1

>  <URL> (2,079)
http://www.selleckchem.com/products/bay-87-2243.html

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SB-3CT.cdx
csChFnd80/07292114242D

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MMP

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292605-14-2

>  <URL> (2,080)
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>  <Synonyms> (2,081)
N/A

>  <Target> (2,081)
Rho

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Free Base

>  <CAS> (2,081)
1469337-91-4

>  <URL> (2,081)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
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STAT

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1456632-40-8

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Zotarolimus.cdx
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C52H79N5O12

>  <MolWeight> (2,083)
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>  <Name> (2,083)
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>  <Synonyms> (2,083)
N/A

>  <Target> (2,083)
mTOR

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>  <CAS> (2,083)
221877-54-9

>  <URL> (2,083)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,084)
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N/A

>  <Target> (2,084)
Cysteine Protease

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Free Base

>  <CAS> (2,084)
179461-52-0

>  <URL> (2,084)
http://www.selleckchem.com/products/pd-151746.html

$$$$
Go6976.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,085)
2867

>  <Formula> (2,085)
C24H18N4O

>  <MolWeight> (2,085)
378.42592

>  <Cat> (2,085)
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>  <Synonyms> (2,085)
N/A

>  <Target> (2,085)
PKC

>  <Form> (2,085)
Free Base

>  <CAS> (2,085)
136194-77-9

>  <URL> (2,085)
http://www.selleckchem.com/products/go6976.html

$$$$
WH-4-023.cdx
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>  <Mol_ID> (2,086)
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>  <Formula> (2,086)
C32H36N6O4

>  <MolWeight> (2,086)
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WH-4-023

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KIN001-112

>  <Target> (2,086)
Src

>  <Form> (2,086)
Free Base

>  <CAS> (2,086)
837422-57-8

>  <URL> (2,086)
http://www.selleckchem.com/products/wh-4-023.html

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,087)
2870

>  <Formula> (2,087)
C23H34N3Na2O10P

>  <MolWeight> (2,087)
589.483461

>  <Cat> (2,087)
S7382

>  <Name> (2,087)
Phosphoramidon Disodium Salt

>  <Synonyms> (2,087)
N/A

>  <Target> (2,087)
Others

>  <Form> (2,087)
Disodium Salt

>  <CAS> (2,087)
164204-38-0

>  <URL> (2,087)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,088)
2871

>  <Formula> (2,088)
C19H17NO3

>  <MolWeight> (2,088)
307.34318

>  <Cat> (2,088)
S7310

>  <Name> (2,088)
SF1670 (PTEN inhibitor)

>  <Synonyms> (2,088)
N/A

>  <Target> (2,088)
PTEN

>  <Form> (2,088)
Free Base

>  <CAS> (2,088)
345630-40-2

>  <URL> (2,088)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,089)
2872

>  <Formula> (2,089)
C22H20FN3O2

>  <MolWeight> (2,089)
377.4115032

>  <Cat> (2,089)
S7566

>  <Name> (2,089)
IM-12

>  <Synonyms> (2,089)
N/A

>  <Target> (2,089)
GSK-3

>  <Form> (2,089)
Free Base

>  <CAS> (2,089)
1129669-05-1

>  <URL> (2,089)
http://www.selleckchem.com/products/im-12.html

$$$$
deltarasin.cdx
csChFnd80/07292114242D

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PDE

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Free Base

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1440898-61-2

>  <URL> (2,090)
http://www.selleckchem.com/products/deltarasin.html

$$$$
 Optovin.cdx
csChFnd80/07292114242D

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C15H13N3OS2

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315.41322

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>  <Name> (2,091)
Optovin

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N/A

>  <Target> (2,091)
Calcium Channel

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Free Base

>  <CAS> (2,091)
348575-88-2

>  <URL> (2,091)
http://www.selleckchem.com/products/optovin.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,092)
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C20H18FN5O2

>  <MolWeight> (2,092)
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HSP990 (NVP-HSP990)

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N/A

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HSP (e.g. HSP90)

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Free Base

>  <CAS> (2,092)
934343-74-5

>  <URL> (2,092)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/07292114242D

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2879

>  <Formula> (2,093)
C23H27FN4O3

>  <MolWeight> (2,093)
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>  <Cat> (2,093)
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>  <Name> (2,093)
Paliperidone

>  <Synonyms> (2,093)
N/A

>  <Target> (2,093)
Dopamine Receptor

>  <Form> (2,093)
Free Base

>  <CAS> (2,093)
144598-75-4

>  <URL> (2,093)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,102)
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>  <Formula> (2,102)
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>  <MolWeight> (2,102)
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>  <Cat> (2,102)
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>  <Name> (2,102)
Filgotinib£¨GLPG0643)

>  <Synonyms> (2,102)
N/A

>  <Target> (2,102)
JAK

>  <Form> (2,102)
Free Base

>  <CAS> (2,102)
1206161-97-8

>  <URL> (2,102)
http://www.selleckchem.com/products/filgotinib.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,103)
2891

>  <Formula> (2,103)
C31H42FN3O12

>  <MolWeight> (2,103)
667.6764832

>  <Cat> (2,103)
S7312

>  <Name> (2,103)
Z-DEVD-FMK

>  <Synonyms> (2,103)
Caspase-3 Inhibitor

>  <Target> (2,103)
Caspase

>  <Form> (2,103)
Free Base

>  <CAS> (2,103)
210344-95-9

>  <URL> (2,103)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
PFI-3.cdx
csChFnd80/07292114242D

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>  <Formula> (2,104)
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S7315

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PFI-3

>  <Synonyms> (2,104)
N/A

>  <Target> (2,104)
Epigenetic Reader Domain

>  <Form> (2,104)
Free Base

>  <URL> (2,104)
http://www.selleckchem.com/products/pfi-3.html

$$$$
PF-04449913.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,105)
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>  <Formula> (2,105)
C21H22N6O

>  <MolWeight> (2,105)
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>  <Cat> (2,105)
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>  <Name> (2,105)
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>  <Synonyms> (2,105)
N/A

>  <Target> (2,105)
Hedgehog/Smoothened

>  <Form> (2,105)
Free Base

>  <CAS> (2,105)
1095173-27-5

>  <URL> (2,105)
http://www.selleckchem.com/products/glasdegib-pf-04449913.html

$$$$
LCL161.cdx
csChFnd80/07292114242D

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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
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   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
    8.6334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0571    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360    6.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897    8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1203    7.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2301    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5616    8.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390   10.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527    7.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1841    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2245    7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9335    9.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6020    9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    7.3069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (2,106)
2895

>  <Formula> (2,106)
C26H33FN4O3S

>  <MolWeight> (2,106)
500.6286232

>  <Cat> (2,106)
S7009

>  <Name> (2,106)
LCL161

>  <Synonyms> (2,106)
N/A

>  <Target> (2,106)
IAP

>  <Form> (2,106)
Free Base

>  <CAS> (2,106)
1005342-46-0

>  <URL> (2,106)
http://www.selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/07292114242D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,107)
2896

>  <Formula> (2,107)
C15H17ClIN3O3

>  <MolWeight> (2,107)
449.67125

>  <Cat> (2,107)
S7331

>  <Name> (2,107)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (2,107)
N/A

>  <Target> (2,107)
Rho

>  <Form> (2,107)
Free Base

>  <CAS> (2,107)
1469337-95-8

>  <URL> (2,107)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Tasquinimod .cdx
csChFnd80/07292114242D

 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> (2,108)
2897

>  <Formula> (2,108)
C20H17F3N2O4

>  <MolWeight> (2,108)
406.3551896

>  <Cat> (2,108)
S7617

>  <Name> (2,108)
Tasquinimod

>  <Synonyms> (2,108)
ABR-215050

>  <Target> (2,108)
HDAC

>  <Form> (2,108)
Free Base

>  <CAS> (2,108)
254964-60-8

>  <URL> (2,108)
http://www.selleckchem.com/products/tasquinimod.html

$$$$
AGK 2.cdx
csChFnd80/07292114242D

 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> (2,109)
2898

>  <Formula> (2,109)
C23H13Cl2N3O2

>  <MolWeight> (2,109)
434.27422

>  <Cat> (2,109)
S7577

>  <Name> (2,109)
AGK2

>  <Synonyms> (2,109)
N/A

>  <Target> (2,109)
Sirtuin

>  <Form> (2,109)
Free Base

>  <CAS> (2,109)
304896-28-4

>  <URL> (2,109)
http://www.selleckchem.com/products/agk2.html

$$$$
Anacardic Acid.cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (2,110)
2899

>  <Formula> (2,110)
C22H36O3

>  <MolWeight> (2,110)
348.51944

>  <Cat> (2,110)
S7582

>  <Name> (2,110)
Anacardic Acid

>  <Synonyms> (2,110)
6-pentadecylsalicylic Acid

>  <Target> (2,110)
Histone Acetyltransferase

>  <Form> (2,110)
Free Base

>  <CAS> (2,110)
16611-84-0

>  <URL> (2,110)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
GNF5837.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,111)
2901

>  <Formula> (2,111)
C28H21F4N5O2

>  <MolWeight> (2,111)
535.4922528

>  <Cat> (2,111)
S7519

>  <Name> (2,111)
GNF-5837

>  <Synonyms> (2,111)
N/A

>  <Target> (2,111)
Trk receptor

>  <Form> (2,111)
Free Base

>  <CAS> (2,111)
1033769-28-6

>  <URL> (2,111)
http://www.selleckchem.com/products/gnf-5837.html

$$$$
WS6 .cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,112)
2902

>  <Formula> (2,112)
C29H31F3N6O3

>  <MolWeight> (2,112)
568.5900496

>  <Cat> (2,112)
S7442

>  <Name> (2,112)
WS6

>  <Synonyms> (2,112)
N/A

>  <Target> (2,112)
I¦ÊB/IKK

>  <Form> (2,112)
Free Base

>  <CAS> (2,112)
1421227-53-3

>  <URL> (2,112)
http://www.selleckchem.com/products/ws6.html

$$$$
MG 101.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,113)
2903

>  <Formula> (2,113)
C20H37N3O4

>  <MolWeight> (2,113)
383.52548

>  <Cat> (2,113)
S7386

>  <Name> (2,113)
MG-101 (ALLN)

>  <Synonyms> (2,113)
Calpain inhibitor-1

>  <Target> (2,113)
Cysteine Protease

>  <Form> (2,113)
Oxalate

>  <CAS> (2,113)
110044-82-1

>  <URL> (2,113)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,118)
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>  <Formula> (2,118)
C23H25F4N3O3S

>  <MolWeight> (2,118)
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>  <Cat> (2,118)
S7294

>  <Name> (2,118)
PFI-2 HCl

>  <Synonyms> (2,118)
N/A

>  <Target> (2,118)
Histone Methyltransferase

>  <Form> (2,118)
Hydrochloride

>  <CAS> (2,118)
1627676-59-8

>  <URL> (2,118)
http://www.selleckchem.com/products/pfi-2.html

$$$$
MI-3.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,119)
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>  <Formula> (2,119)
C18H25N5S2

>  <MolWeight> (2,119)
375.5546

>  <Cat> (2,119)
S7619

>  <Name> (2,119)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (2,119)
N/A

>  <Target> (2,119)
Histone Methyltransferase

>  <Form> (2,119)
Free Base

>  <CAS> (2,119)
1271738-59-0

>  <URL> (2,119)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
Remodelin.cdx
csChFnd80/07292114242D

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M  CFW  16 B_NG_STER 2
M  END
>  <Mol_ID> (2,120)
2911

>  <Formula> (2,120)
C15H15BrN4S

>  <MolWeight> (2,120)
363.2754

>  <Cat> (2,120)
S7641

>  <Name> (2,120)
Remodelin

>  <Synonyms> (2,120)
N/A

>  <Target> (2,120)
Histone Acetyltransferase

>  <Form> (2,120)
hydrochloride salt

>  <CAS> (2,120)
1622921-15-6

>  <URL> (2,120)
http://www.selleckchem.com/products/remodelin.html

$$$$
GSK650394.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,121)
2912

>  <Formula> (2,121)
C25H22N2O2

>  <MolWeight> (2,121)
382.45438

>  <Cat> (2,121)
S7209

>  <Name> (2,121)
GSK650394

>  <Synonyms> (2,121)
N/A

>  <Target> (2,121)
Others

>  <Form> (2,121)
Free Base

>  <CAS> (2,121)
890842-28-1

>  <URL> (2,121)
http://www.selleckchem.com/products/gsk650394.html

$$$$
G-749.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,122)
2913

>  <Formula> (2,122)
C25H25BrN6O2

>  <MolWeight> (2,122)
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>  <Cat> (2,122)
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>  <Name> (2,122)
G-749

>  <Synonyms> (2,122)
N/A

>  <Target> (2,122)
FLT3

>  <Form> (2,122)
Free Base

>  <CAS> (2,122)
1457983-28-6

>  <URL> (2,122)
http://www.selleckchem.com/products/g-749.html

$$$$
EW-7197.cdx
csChFnd80/07292114242D

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>  <Target> (2,123)
TGF-beta/Smad

>  <Form> (2,123)
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>  <CAS> (2,123)
1352608-82-2

>  <URL> (2,123)
http://www.selleckchem.com/products/ew-7197.html

$$$$
Kartogenin.cdx
csChFnd80/07292114242D

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C20H15NO3

>  <MolWeight> (2,124)
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>  <Cat> (2,124)
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>  <Name> (2,124)
Kartogenin

>  <Synonyms> (2,124)
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>  <Target> (2,124)
TGF-beta/Smad

>  <Form> (2,124)
Free Base

>  <CAS> (2,124)
4727-31-5

>  <URL> (2,124)
http://www.selleckchem.com/products/kartogenin.html

$$$$
Nedaplatin.cdx
csChFnd80/07292114242D
CFW_RXN
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>  <Mol_ID> (2,125)
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>  <Formula> (2,125)
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>  <MolWeight> (2,125)
269.11348

>  <Cat> (2,125)
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>  <Name> (2,125)
Nedaplatin

>  <Synonyms> (2,125)
N/A

>  <Target> (2,125)
DNA/RNA Synthesis

>  <Form> (2,125)
Free Base

>  <CAS> (2,125)
95734-82-0

>  <URL> (2,125)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/07292114242D

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2919

>  <Formula> (2,126)
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>  <MolWeight> (2,126)
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>  <Cat> (2,126)
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>  <Name> (2,126)
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>  <Synonyms> (2,126)
N/A

>  <Target> (2,126)
PI3K

>  <Form> (2,126)
Free Base

>  <CAS> (2,126)
1246560-33-7

>  <URL> (2,126)
http://www.selleckchem.com/products/vs-5584-sb2343.html

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GF 109203X(G 6850).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,127)
2920

>  <Formula> (2,127)
C25H24N4O2

>  <MolWeight> (2,127)
412.48366

>  <Cat> (2,127)
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>  <Name> (2,127)
Bisindolylmaleimide I (GF109203X)

>  <Synonyms> (2,127)
GO 6850

>  <Target> (2,127)
PKC

>  <Form> (2,127)
Free Base

>  <CAS> (2,127)
133052-90-1

>  <URL> (2,127)
http://www.selleckchem.com/products/gf109203x.html

$$$$
Ro5203280.cdx
csChFnd80/07292114242D

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PLK

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1062243-51-9

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http://www.selleckchem.com/products/ro3280.html

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PJ34.cdx
csChFnd80/07292114242D

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2922

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C17H18ClN3O2

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PJ34 hcl

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N/A

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PARP

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Hydrochloride

>  <CAS> (2,129)
344458-15-7

>  <URL> (2,129)
http://www.selleckchem.com/products/pj34-hcl.html

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I¦ÊB/IKK

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Free Base

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196309-76-9

>  <URL> (2,130)
http://www.selleckchem.com/products/bay-11-7085.html

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JNK Inhibitor IX.cdx
csChFnd80/07292114242D

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2924

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C20H16N2OS

>  <MolWeight> (2,131)
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>  <Cat> (2,131)
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>  <Name> (2,131)
JNK inhibitor IX

>  <Synonyms> (2,131)
TCS JNK 5a

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JNK

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Free Base

>  <CAS> (2,131)
312917-14-9

>  <URL> (2,131)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
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1421227-52-2

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521937-07-5

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2930

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C26H44O4

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S7660

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Obeticholic Acid

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INT-747, 6-ECDCA

>  <Target> (2,136)
FXR

>  <Form> (2,136)
Free Base

>  <CAS> (2,136)
459789-99-2

$$$$
RG7388.cdx
csChFnd80/07292114242D

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2931

>  <Formula> (2,137)
C31H29Cl2F2N3O4

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>  <Name> (2,137)
Idasanutlin (RG-7388)

>  <Synonyms> (2,137)
N/A

>  <Target> (2,137)
Mdm2

>  <Form> (2,137)
Free Base

>  <CAS> (2,137)
1229705-06-9

>  <URL> (2,137)
http://www.selleckchem.com/products/idasanutlin-rg-7388.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,138)
2932

>  <Formula> (2,138)
C18H28ClN3O5S

>  <MolWeight> (2,138)
433.95002

>  <Cat> (2,138)
S4430

>  <Name> (2,138)
Hydroxychloroquine Sulfate

>  <Synonyms> (2,138)
N/A

>  <Target> (2,138)
Autophagy

>  <Form> (2,138)
Sulfate

>  <CAS> (2,138)
747-36-4

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

$$$$
SB225002.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,139)
2933

>  <Formula> (2,139)
C13H10BrN3O4

>  <MolWeight> (2,139)
352.1402

>  <Cat> (2,139)
S7651

>  <Name> (2,139)
SB225002

>  <Synonyms> (2,139)
N/A

>  <Target> (2,139)
CXCR

>  <Form> (2,139)
Free Base

>  <CAS> (2,139)
182498-32-4

>  <URL> (2,139)
http://www.selleckchem.com/products/sb225002.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,140)
2934

>  <Formula> (2,140)
C18H25N5S2

>  <MolWeight> (2,140)
375.5546

>  <Cat> (2,140)
S7618

>  <Name> (2,140)
MI-2 (Menin-MLL inhibitor)

>  <Synonyms> (2,140)
N/A

>  <Target> (2,140)
Histone Methyltransferase

>  <Form> (2,140)
Free Base

>  <CAS> (2,140)
1271738-62-5

>  <URL> (2,140)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
3469-LCZ696.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,141)
2935

>  <Formula> (2,141)
C48H58N6Na3O8R+3

>  <MolWeight> (2,141)
915.97883

>  <Cat> (2,141)
S7678

>  <Name> (2,141)
LCZ696

>  <Synonyms> (2,141)
N/A

>  <Target> (2,141)
RAAS

>  <Form> (2,141)
Sodium salt hydrate

>  <CAS> (2,141)
936623-90-4

>  <URL> (2,141)
http://www.selleckchem.com/products/lcz696.html

$$$$
PF-06463922.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,142)
2936

>  <Formula> (2,142)
C21H19FN6O2

>  <MolWeight> (2,142)
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>  <Cat> (2,142)
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>  <Name> (2,142)
PF-06463922

>  <Synonyms> (2,142)
N/A

>  <Target> (2,142)
ALK

>  <Form> (2,142)
Free Base

>  <CAS> (2,142)
1454846-35-5

>  <URL> (2,142)
http://www.selleckchem.com/products/pf-06463922.html

$$$$
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M  END
>  <Mol_ID> (2,143)
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>  <Formula> (2,143)
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>  <MolWeight> (2,143)
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>  <Cat> (2,143)
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>  <Name> (2,143)
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>  <Synonyms> (2,143)
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>  <Target> (2,143)
JNK

>  <Form> (2,143)
Free Base

>  <CAS> (2,143)
no

>  <URL> (2,143)
http://www.selleckchem.com/products/dtp3.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,144)
2938

>  <Formula> (2,144)
C49H54F2N8O6

>  <MolWeight> (2,144)
888.9998664

>  <Cat> (2,144)
S7579

>  <Name> (2,144)
Ledipasvir (GS5885)

>  <Synonyms> (2,144)
N/A

>  <Target> (2,144)
HCV Protease

>  <Form> (2,144)
Free Base

>  <CAS> (2,144)
1256388-51-8

>  <URL> (2,144)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
KPT-335.cdx
csChFnd80/07292114242D

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>  <Formula> (2,145)
C18H12F6N6O

>  <MolWeight> (2,145)
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>  <Cat> (2,145)
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>  <Name> (2,145)
Verdinexor (KPT-335)

>  <Synonyms> (2,145)
N/A

>  <Target> (2,145)
CRM1

>  <Form> (2,145)
Free Base

>  <CAS> (2,145)
1392136-43-4

>  <URL> (2,145)
http://www.selleckchem.com/products/verdinexor-kpt-335.html

$$$$
RBC8.cdx
csChFnd80/07292114242D

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Histone Demethylase

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1300031-52-0

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1418308-27-6

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http://www.selleckchem.com/products/ei1.html

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Rho

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71203-35-5

>  <URL> (2,151)
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>  <Target> (2,152)
Histone Methyltransferase

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>  <CAS> (2,152)
1374601-40-7

>  <URL> (2,152)
http://www.selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/07292114242D

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685898-44-6

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477-47-4

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1037184-44-3

>  <URL> (2,155)
http://www.selleckchem.com/products/yk-4-279.html

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N/A

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Adenosine Receptor

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656820-32-5

>  <URL> (2,156)
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HDAC

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1045792-66-2

>  <URL> (2,157)
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1404456-53-6

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919973-83-4

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955977-50-1

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M  END
>  <Mol_ID> (2,180)
2975

>  <Formula> (2,180)
C22H30ClN3O3S2

>  <MolWeight> (2,180)
484.0749

>  <Cat> (2,180)
S7465

>  <Name> (2,180)
FTI 277 HCl

>  <Synonyms> (2,180)
N/A

>  <Target> (2,180)
Transferase

>  <Form> (2,180)
hydrochloride salt

>  <CAS> (2,180)
180977-34-8

>  <URL> (2,180)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,181)
2977

>  <Formula> (2,181)
C24H28Cl2N2O4

>  <MolWeight> (2,181)
479.39612

>  <Cat> (2,181)
S7720

>  <Name> (2,181)
SBE 13 HCl

>  <Synonyms> (2,181)
N/A

>  <Target> (2,181)
PLK

>  <Form> (2,181)
Hydrochloride

>  <CAS> (2,181)
1052532-15-6

>  <URL> (2,181)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,182)
2978

>  <Formula> (2,182)
C9H9BrN2O3

>  <MolWeight> (2,182)
273.08336

>  <Cat> (2,182)
S7722

>  <Name> (2,182)
Bikinin

>  <Synonyms> (2,182)
N/A

>  <Target> (2,182)
GSK-3

>  <Form> (2,182)
Free Base

>  <CAS> (2,182)
188011-69-0

>  <URL> (2,182)
http://www.selleckchem.com/products/bikinin.html

$$$$
Salirasib.cdx
csChFnd80/07292114242D

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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (2,183)
2979

>  <Formula> (2,183)
C22H30O2S

>  <MolWeight> (2,183)
358.5374

>  <Cat> (2,183)
S7684

>  <Name> (2,183)
Salirasib

>  <Synonyms> (2,183)
N/A

>  <Target> (2,183)
Rho

>  <Form> (2,183)
Free Base

>  <CAS> (2,183)
162520-00-5

>  <URL> (2,183)
http://www.selleckchem.com/products/salirasib.html

$$$$
SD208.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,184)
2980

>  <Formula> (2,184)
C17H10ClFN6

>  <MolWeight> (2,184)
352.7529032

>  <Cat> (2,184)
S7624

>  <Name> (2,184)
SD-208

>  <Synonyms> (2,184)
N/A

>  <Target> (2,184)
TGF-beta/Smad

>  <Form> (2,184)
Free Base

>  <CAS> (2,184)
627536-09-8

>  <URL> (2,184)
http://www.selleckchem.com/products/sd-208.html

$$$$
LFM-A13.cdx
csChFnd80/07292114242D

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no

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AhR

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301326-22-7

>  <URL> (2,197)
http://www.selleckchem.com/products/ch-223191.html

$$$$
GSK-LSD1  dihydrochloride.cdx
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1431368-48-7

>  <URL> (2,198)
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BQU57.cdx
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Rho

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Free Base

>  <CAS> (2,199)
1637739-82-2

>  <URL> (2,199)
http://www.selleckchem.com/products/bqu57.html

$$$$
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1346574-57-9

>  <URL> (2,200)
http://www.selleckchem.com/products/gsk126.html

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M  END
>  <Mol_ID> (2,201)
3001

>  <Formula> (2,201)
C43H59NO17

>  <MolWeight> (2,201)
861.92506

>  <Cat> (2,201)
S7787

>  <Name> (2,201)
Docetaxel Trihydrate

>  <Synonyms> (2,201)
RP56976 (NSC 628503) Trihydrate

>  <Target> (2,201)
Microtubule Associated

>  <Form> (2,201)
Trihydrate

>  <CAS> (2,201)
148408-66-6

>  <URL> (2,201)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,202)
3002

>  <Formula> (2,202)
C20H19N5Na2O6R

>  <MolWeight> (2,202)
471.3743

>  <Cat> (2,202)
S7785

>  <Name> (2,202)
Pemetrexed Disodium Hydrate

>  <Synonyms> (2,202)
LY-231514 Disodium Hydrate

>  <Target> (2,202)
DHFR

>  <Form> (2,202)
Disodium Hydrate

>  <CAS> (2,202)
357166-30-4

>  <URL> (2,202)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
EPZ015666.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,203)
3003

>  <Formula> (2,203)
C20H25N5O3

>  <MolWeight> (2,203)
383.4442

>  <Cat> (2,203)
S7748

>  <Name> (2,203)
EPZ015666

>  <Synonyms> (2,203)
N/A

>  <Target> (2,203)
Histone Methyltransferase

>  <Form> (2,203)
Free Base

>  <CAS> (2,203)
1616391-65-1

>  <URL> (2,203)
http://www.selleckchem.com/products/epz015666.html

$$$$
ANA-12.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,204)
3004

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C22H21N3O3S

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ANA-12

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N/A

>  <Target> (2,204)
Trk receptor

>  <Form> (2,204)
Free Base

>  <CAS> (2,204)
219766-25-3

>  <URL> (2,204)
http://www.selleckchem.com/products/ana-12.html

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csChFnd80/07292114242D

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C22H28ClN7O3S

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506.02082

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S7782

>  <Name> (2,205)
Dasatinib Monohydrate

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BMS-354825 Monohydrate

>  <Target> (2,205)
Src

>  <Form> (2,205)
Monohydrate

>  <CAS> (2,205)
863127-77-9

>  <URL> (2,205)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,206)
3006

>  <Formula> (2,206)
C22H27FN4O2

>  <MolWeight> (2,206)
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>  <Cat> (2,206)
S7781

>  <Name> (2,206)
Sunitinib

>  <Synonyms> (2,206)
SU11248

>  <Target> (2,206)
PDGFR

>  <Form> (2,206)
Free Base

>  <CAS> (2,206)
557795-19-4

>  <URL> (2,206)
http://www.selleckchem.com/products/sunitinib.html

$$$$
Elacridar.cdx
csChFnd80/07292114242D

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>  <Formula> (2,207)
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Elacridar (GF120918)

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N/A

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P-gp

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Free Base

>  <CAS> (2,207)
143664-11-3

>  <URL> (2,207)
http://www.selleckchem.com/products/elacridar-gf120918.html

$$$$
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M  END
>  <Mol_ID> (2,208)
3008

>  <Formula> (2,208)
C22H23N3O4

>  <MolWeight> (2,208)
393.43572

>  <Cat> (2,208)
S7786

>  <Name> (2,208)
Erlotinib

>  <Synonyms> (2,208)
CP358774, NSC 718781

>  <Target> (2,208)
EGFR

>  <Form> (2,208)
Free Base

>  <CAS> (2,208)
183321-74-6

>  <URL> (2,208)
http://www.selleckchem.com/products/erlotinib.html

$$$$
LB-100.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,209)
3009

>  <Formula> (2,209)
C13H20N2O4

>  <MolWeight> (2,209)
268.3089

>  <Cat> (2,209)
S7537

>  <Name> (2,209)
LB-100

>  <Synonyms> (2,209)
N/A

>  <Target> (2,209)
phosphatase

>  <Form> (2,209)
Free Base

>  <CAS> (2,209)
1026680-07-8

>  <URL> (2,209)
http://www.selleckchem.com/products/lb-100.html

$$$$
CL-387785.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,210)
3010

>  <Formula> (2,210)
C18H13BrN4O

>  <MolWeight> (2,210)
381.22602

>  <Cat> (2,210)
S7557

>  <Name> (2,210)
CL-387785 (EKI-785)

>  <Synonyms> (2,210)
N/A

>  <Target> (2,210)
EGFR

>  <Form> (2,210)
Free Base

>  <CAS> (2,210)
194423-06-8

>  <URL> (2,210)
http://www.selleckchem.com/products/cl-387785-eki-785.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,211)
3011

>  <Formula> (2,211)
C24H30ClN7O2

>  <MolWeight> (2,211)
483.9937

>  <Cat> (2,211)
S1116

>  <Name> (2,211)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (2,211)
N/A

>  <Target> (2,211)
CDK

>  <Form> (2,211)
Hydrochloride

>  <CAS> (2,211)
827022-32-2, 571190-30-2 (free base)

>  <URL> (2,211)
http://www.selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,212)
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>  <Formula> (2,212)
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CDK

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MTH1

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1374356-45-2

>  <URL> (2,213)
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Mdm2

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1303607-60-4

>  <URL> (2,214)
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307543-71-1

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1286739-19-2

>  <URL> (2,216)
http://www.selleckchem.com/products/frax597.html

$$$$
Combretastatin A4.cdx
csChFnd80/07292114242D

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Microtubule Associated

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>  <CAS> (2,217)
117048-59-6

>  <URL> (2,217)
http://www.selleckchem.com/products/combretastatin-a4.html

$$$$
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Sirtuin

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>  <CAS> (2,218)
1093403-33-8

>  <URL> (2,218)
http://www.selleckchem.com/products/srt2104-gsk2245840.html

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CDK

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>  <CAS> (2,219)
872573-93-8

>  <URL> (2,219)
http://www.selleckchem.com/products/ro-3306.html

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BRD73954.cdx
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>  <Synonyms> (2,221)
N/A

>  <Target> (2,221)
EGFR

>  <Form> (2,221)
Dimaleate

>  <CAS> (2,221)
850140-73-7

>  <URL> (2,221)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
LY2409881.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,222)
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>  <Formula> (2,222)
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>  <Cat> (2,222)
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>  <Name> (2,222)
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>  <Synonyms> (2,222)
N/A

>  <Target> (2,222)
I¦ÊB/IKK

>  <Form> (2,222)
Trihydrochloride

>  <CAS> (2,222)
946518-60-1

>  <URL> (2,222)
http://www.selleckchem.com/products/ly2409881.html

$$$$
BV-6.cdx
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    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 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
   10.9119    2.8000    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
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
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    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    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
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 19  7  1  0  0  0  0
 17 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 20  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,227)
3029

>  <Formula> (2,227)
C25H29N3O3

>  <MolWeight> (2,227)
419.51606

>  <Cat> (2,227)
S7627

>  <Name> (2,227)
LDN-214117

>  <Synonyms> (2,227)
N/A

>  <Target> (2,227)
TGF-beta/Smad

>  <Form> (2,227)
Free Base

>  <CAS> (2,227)
1627503-67-6

>  <URL> (2,227)
http://www.selleckchem.com/products/ldn-214117.html

$$$$
Purvalanol A.cdx
csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4081    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9045    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
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 11 12  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,228)
3031

>  <Formula> (2,228)
C19H25ClN6O

>  <MolWeight> (2,228)
388.8944

>  <Cat> (2,228)
S7793

>  <Name> (2,228)
Purvalanol A

>  <Synonyms> (2,228)
N/A

>  <Target> (2,228)
CDK

>  <Form> (2,228)
Free Base

>  <CAS> (2,228)
212844-53-6

>  <URL> (2,228)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
AZD2932.cdx
csChFnd80/07292114242D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1573    5.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9964    4.8547    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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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,229)
3032

>  <Formula> (2,229)
C24H25N5O4

>  <MolWeight> (2,229)
447.4864

>  <Cat> (2,229)
S7003

>  <Name> (2,229)
AZD2932

>  <Synonyms> (2,229)
N/A

>  <Target> (2,229)
PDGFR

>  <Form> (2,229)
Free Base

>  <CAS> (2,229)
883986-34-3

>  <URL> (2,229)
http://www.selleckchem.com/products/azd2932.html

$$$$
NU1025.cdx
csChFnd80/07292114242D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,230)
3033

>  <Formula> (2,230)
C9H8N2O2

>  <MolWeight> (2,230)
176.17202

>  <Cat> (2,230)
S7730

>  <Name> (2,230)
NU1025

>  <Synonyms> (2,230)
NSC 696807

>  <Target> (2,230)
PARP

>  <Form> (2,230)
Free Base

>  <CAS> (2,230)
90417-38-2

>  <URL> (2,230)
http://www.selleckchem.com/products/nu1025.html

$$$$
Marimastat (BB-25.cdx
csChFnd80/07292114242D

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MMP

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154039-60-8

>  <URL> (2,231)
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Anisomycin.cdx
csChFnd80/07292114242D

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Flagecidin 

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JNK

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Free Base

>  <CAS> (2,232)
22862-76-6

>  <URL> (2,232)
http://www.selleckchem.com/products/anisomycin.html

$$$$
MHY1485.cdx
csChFnd80/07292114242D

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mTOR

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Free Base

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326914-06-1

>  <URL> (2,233)
http://www.selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
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1435488-37-1

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SU6656.cdx
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KNK437.cdx
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M  END
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>  <Formula> (2,239)
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>  <MolWeight> (2,239)
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>  <Name> (2,239)
Pilaralisib (XL147)

>  <Synonyms> (2,239)
N/A

>  <Target> (2,239)
PI3K

>  <Form> (2,239)
Free Base

>  <CAS> (2,239)
934526-89-3

>  <URL> (2,239)
http://www.selleckchem.com/products/pilaralisib-xl147.html

$$$$
s4030.cdx
csChFnd80/07292114242D

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A   20
R
A   48
R=
A   49
or
A   50
or
M  CFW   2 BOND_GSTEREO 5
M  CFW   8 BOND_GSTEREO 5
M  CFW  14 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,240)
3044

>  <Formula> (2,240)
C27H64N7O11R4S

>  <MolWeight> (2,240)
694.90236

>  <Cat> (2,240)
S4030

>  <Name> (2,240)
Gentamicin Sulfate

>  <Synonyms> (2,240)
NSC-82261, SCH9724

>  <Target> (2,240)
Antifection

>  <Form> (2,240)
Sulfate

>  <CAS> (2,240)
1405-41-0

>  <URL> (2,240)
http://www.selleckchem.com/products/gentamicin-sulfate.html

$$$$
AT7519 HCl.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,241)
3045

>  <Formula> (2,241)
C16H18Cl3N5O2

>  <MolWeight> (2,241)
418.70542

>  <Cat> (2,241)
S7808

>  <Name> (2,241)
AT7519 HCl

>  <Synonyms> (2,241)
N/A

>  <Target> (2,241)
CDK

>  <Form> (2,241)
Hydrochloride

>  <CAS> (2,241)
902135-91-5

>  <URL> (2,241)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
VER155008.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,242)
3046

>  <Formula> (2,242)
C25H23Cl2N7O4

>  <MolWeight> (2,242)
556.40062

>  <Cat> (2,242)
S7751

>  <Name> (2,242)
VER155008

>  <Synonyms> (2,242)
C07

>  <Target> (2,242)
HSP (e.g. HSP90)

>  <Form> (2,242)
Free Base

>  <CAS> (2,242)
1134156-31-2

>  <URL> (2,242)
http://www.selleckchem.com/products/ver155008.html

$$$$
ARRY-614.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,243)
3047

>  <Formula> (2,243)
C31H33FN6O3

>  <MolWeight> (2,243)
556.6305232

>  <Cat> (2,243)
S7799

>  <Name> (2,243)
Pexmetinib (ARRY-614)

>  <Synonyms> (2,243)
N/A

>  <Target> (2,243)
p38 MAPK

>  <Form> (2,243)
Free Base

>  <CAS> (2,243)
945614-12-0

>  <URL> (2,243)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

$$$$
Pyridostatin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,244)
3048

>  <Formula> (2,244)
C33H33F3N8O7

>  <MolWeight> (2,244)
710.6597296

>  <Cat> (2,244)
S7444

>  <Name> (2,244)
Pyridostatin Trifluoroacetate Salt

>  <Synonyms> (2,244)
N/A

>  <Target> (2,244)
DNA/RNA Synthesis

>  <Form> (2,244)
trifluoroacetat

>  <CAS> (2,244)
1085412-37-8

>  <URL> (2,244)
http://www.selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

$$$$
LY3009120.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,245)
3049

>  <Formula> (2,245)
C23H29FN6O

>  <MolWeight> (2,245)
424.5143632

>  <Cat> (2,245)
S7842

>  <Name> (2,245)
LY3009120

>  <Synonyms> (2,245)
N/A

>  <Target> (2,245)
Raf

>  <Form> (2,245)
Free Base

>  <CAS> (2,245)
1454682-72-4

>  <URL> (2,245)
http://www.selleckchem.com/products/ly3009120.html

$$$$
GSK J1.cdx
csChFnd80/07292114242D

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1613724-42-7

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 28 29  1  0  0  0  0
 24 29  1  1  0  0  0
 22 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,250)
3054

>  <Formula> (2,250)
C21H21F3IN3O2

>  <MolWeight> (2,250)
531.3100196

>  <Cat> (2,250)
S8041

>  <Name> (2,250)
Cobimetinib (GDC-0973, RG7420)

>  <Synonyms> (2,250)
XL518

>  <Target> (2,250)
MEK

>  <Form> (2,250)
Free Base

>  <CAS> (2,250)
934660-93-2

>  <URL> (2,250)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,251)
3055

>  <Formula> (2,251)
C21H22Cl2N4O2

>  <MolWeight> (2,251)
433.33098

>  <Cat> (2,251)
S7854

>  <Name> (2,251)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (2,251)
N/A

>  <Target> (2,251)
ERK

>  <Form> (2,251)
Free Base

>  <CAS> (2,251)
869886-67-9

>  <URL> (2,251)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/07292114242D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.8088    9.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    7.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,252)
3056

>  <Formula> (2,252)
C21H29N6O5P

>  <MolWeight> (2,252)
476.465921

>  <Cat> (2,252)
S7856

>  <Name> (2,252)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (2,252)
N/A

>  <Target> (2,252)
Reverse Transcriptase

>  <Form> (2,252)
Free Base

>  <CAS> (2,252)
379270-37-8

>  <URL> (2,252)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
BPTES.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,253)
3057

>  <Formula> (2,253)
C24H24N6O2S3

>  <MolWeight> (2,253)
524.68136

>  <Cat> (2,253)
S7753

>  <Name> (2,253)
BPTES

>  <Synonyms> (2,253)
N/A

>  <Target> (2,253)
Glutaminase

>  <Form> (2,253)
Free Base

>  <CAS> (2,253)
314045-39-1

>  <URL> (2,253)
http://www.selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,254)
3058

>  <Formula> (2,254)
C24H25N5O

>  <MolWeight> (2,254)
399.4882

>  <Cat> (2,254)
S7840

>  <Name> (2,254)
Dorsomorphin (Compound C)

>  <Synonyms> (2,254)
Compound C, BML-275

>  <Target> (2,254)
AMPK

>  <Form> (2,254)
Free Base

>  <CAS> (2,254)
866405-64-3

>  <URL> (2,254)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,255)
3059

>  <Formula> (2,255)
C21H22O4

>  <MolWeight> (2,255)
338.39698

>  <Cat> (2,255)
S7828

>  <Name> (2,255)
Licochalcone A

>  <Synonyms> (2,255)
N/A

>  <Target> (2,255)
Estrogen/progestogen Receptor

>  <Form> (2,255)
Free Base

>  <CAS> (2,255)
58749-22-7

>  <URL> (2,255)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,256)
3060

>  <Formula> (2,256)
C21H30O6

>  <MolWeight> (2,256)
378.4593

>  <Cat> (2,256)
S7445

>  <Name> (2,256)
E3330

>  <Synonyms> (2,256)
N/A

>  <Target> (2,256)
DNA/RNA Synthesis

>  <Form> (2,256)
Free Base

>  <CAS> (2,256)
136164-66-4

>  <URL> (2,256)
http://www.selleckchem.com/products/e3330.html

$$$$
Endoxifen HCl.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,257)
3061

>  <Formula> (2,257)
C25H28ClNO2

>  <MolWeight> (2,257)
409.94832

>  <Cat> (2,257)
S7839

>  <Name> (2,257)
Endoxifen HCl

>  <Synonyms> (2,257)
N/A

>  <Target> (2,257)
Estrogen/progestogen Receptor

>  <Form> (2,257)
Hydrochloride

>  <CAS> (2,257)
1032008-74-4

>  <URL> (2,257)
http://www.selleckchem.com/products/endoxifen-hcl.html

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/07292114242D

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188968-51-6

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http://www.selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

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KC7F2

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HIF

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Free Base

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927822-86-4

>  <URL> (2,259)
http://www.selleckchem.com/products/kc7f2.html

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csChFnd80/07292114242D

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N/A

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DNA/RNA Synthesis

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Free Base

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259793-96-9

>  <URL> (2,260)
http://www.selleckchem.com/products/favipiravir-t-705.html

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DEL-22379

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ERK

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181223-80-3

>  <URL> (2,261)
http://www.selleckchem.com/products/del-22379.html

$$$$
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Napabucasin

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STAT

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Free Base

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83280-65-3

>  <URL> (2,262)
http://www.selleckchem.com/products/napabucasin-bbi608.html

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M  END
>  <Mol_ID> (2,275)
3080

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C10H13N5O3S

>  <MolWeight> (2,275)
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>  <Cat> (2,275)
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>  <Name> (2,275)
6-Thio-dG

>  <Synonyms> (2,275)
N/A

>  <Target> (2,275)
DNA/RNA Synthesis

>  <Form> (2,275)
Free Base

>  <CAS> (2,275)
789-61-7

>  <URL> (2,275)
http://www.selleckchem.com/products/6-thio-dg.html

$$$$
FIIN-2.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,276)
3081

>  <Formula> (2,276)
C35H38N8O4

>  <MolWeight> (2,276)
634.72742

>  <Cat> (2,276)
S7714

>  <Name> (2,276)
FIIN-2

>  <Synonyms> (2,276)
N/A

>  <Target> (2,276)
FGFR

>  <Form> (2,276)
Free Base

>  <CAS> (2,276)
1633044-56-0

>  <URL> (2,276)
http://www.selleckchem.com/products/fiin-2.html

$$$$
Coelenterazine.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,277)
3082

>  <Formula> (2,277)
C26H21N3O3

>  <MolWeight> (2,277)
423.46324

>  <Cat> (2,277)
S7777

>  <Name> (2,277)
Coelenterazine

>  <Synonyms> (2,277)
N/A

>  <Target> (2,277)
Others

>  <Form> (2,277)
Free Base

>  <CAS> (2,277)
55779-48-1

>  <URL> (2,277)
http://www.selleckchem.com/products/coelenterazine.html

$$$$
Vorapaxar (SCH 530348).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,278)
3083

>  <Formula> (2,278)
C29H33FN2O4

>  <MolWeight> (2,278)
492.5817232

>  <Cat> (2,278)
S8067

>  <Name> (2,278)
Vorapaxar (SCH 530348)

>  <Synonyms> (2,278)
SCH 530348, MK-5348

>  <Target> (2,278)
Protease-activated Receptor

>  <Form> (2,278)
Free Base

>  <CAS> (2,278)
618385-01-6

>  <URL> (2,278)
http://www.selleckchem.com/products/vorapaxar.html

$$$$
SKF38393.cdx
csChFnd80/07292114242D

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SKF38393 HCl

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Dopamine Receptor

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Hydrochloride

>  <CAS> (2,279)
62717-42-4

>  <URL> (2,279)
http://www.selleckchem.com/products/skf38393-hcl.html

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ORY-1001.cdx
csChFnd80/07292114242D

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S7795

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ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (2,280)
N/A

>  <Target> (2,280)
Histone Demethylase

>  <Form> (2,280)
Dihydrochloride

>  <CAS> (2,280)
1431326-61-2

>  <URL> (2,280)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

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C19H22ClN5O

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>  <Cat> (2,281)
S8117

>  <Name> (2,281)
GMX1778 (CHS828)

>  <Synonyms> (2,281)
N/A

>  <Target> (2,281)
NAMPT

>  <Form> (2,281)
Free Base

>  <CAS> (2,281)
200484-11-3

>  <URL> (2,281)
http://www.selleckchem.com/products/gmx1778-chs828.html

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csChFnd80/07292114242D

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Motolimod (VTX-2337)

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N/A

>  <Target> (2,282)
TLR

>  <Form> (2,282)
Free Base

>  <CAS> (2,282)
926927-61-9

>  <URL> (2,282)
http://www.selleckchem.com/products/motolimod-vtx-2337.html

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O4I1

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OCT

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>  <CAS> (2,283)
175135-47-4

>  <URL> (2,283)
http://www.selleckchem.com/products/o4i1.html

$$$$
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csChFnd80/07292114242D

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1626387-80-1

>  <URL> (2,292)
http://www.selleckchem.com/products/azd3759.html

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Resiquimod.cdx
csChFnd80/07292114242D

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Resiquimod

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TLR

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Free Base

>  <CAS> (2,293)
144875-48-9

>  <URL> (2,293)
http://www.selleckchem.com/products/resiquimod.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/07292114242D

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PI3K

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934493-76-2

>  <URL> (2,294)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
PS-1145.cdx
csChFnd80/07292114242D

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431898-65-6

>  <URL> (2,295)
http://www.selleckchem.com/products/ps-1145.html

$$$$
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CDK

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853299-07-7

>  <URL> (2,301)
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N/A

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S1P Receptor

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Free Base

>  <CAS> (2,302)
1306760-87-1

>  <URL> (2,302)
http://www.selleckchem.com/products/ozanimod-rpc1063.html

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SGC707.cdx
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SGC707

>  <Synonyms> (2,303)
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>  <Target> (2,303)
Histone Methyltransferase

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Free Base

>  <CAS> (2,303)
1687736-54-4

>  <URL> (2,303)
http://www.selleckchem.com/products/sgc707.html

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839706-07-9

>  <URL> (2,304)
http://www.selleckchem.com/products/gnf-7.html

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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
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  2  7  1  0  0  0  0
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 17 18  2  0  0  0  0
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M  END
>  <Mol_ID> (2,305)
3115

>  <Formula> (2,305)
C12H15N3O4

>  <MolWeight> (2,305)
265.2652

>  <Cat> (2,305)
S8106

>  <Name> (2,305)
NSC59984

>  <Synonyms> (2,305)
N/A

>  <Target> (2,305)
p53

>  <Form> (2,305)
Free Base

>  <CAS> (2,305)
803647-40-7

>  <URL> (2,305)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,306)
3116

>  <Formula> (2,306)
C32H46O8

>  <MolWeight> (2,306)
558.70284

>  <Cat> (2,306)
S8165

>  <Name> (2,306)
Cucurbitacin B

>  <Synonyms> (2,306)
N/A

>  <Target> (2,306)
Microtubule Associated

>  <Form> (2,306)
Free Base

>  <CAS> (2,306)
6199-67-3

>  <URL> (2,306)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/07292114242D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,307)
3117

>  <Formula> (2,307)
C21H28FN3O7

>  <MolWeight> (2,307)
453.4613232

>  <Cat> (2,307)
S8102

>  <Name> (2,307)
Z-VAD(OH)-FMK

>  <Synonyms> (2,307)
N/A

>  <Target> (2,307)
Caspase

>  <Form> (2,307)
Free Base

>  <CAS> (2,307)
161401-82-7

>  <URL> (2,307)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
GlyH-101.cdx
csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,308)
3118

>  <Formula> (2,308)
C19H15Br2N3O3

>  <MolWeight> (2,308)
493.1487

>  <Cat> (2,308)
S8094

>  <Name> (2,308)
GlyH-101

>  <Synonyms> (2,308)
N/A

>  <Target> (2,308)
CFTR

>  <Form> (2,308)
Free Base

>  <CAS> (2,308)
328541-79-3

>  <URL> (2,308)
http://www.selleckchem.com/products/glyh-101.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/07292114242D

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ROCK

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911417-87-3

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Hydroxylase

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Free Base

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199666-03-0

>  <URL> (2,310)
http://www.selleckchem.com/products/ro-61-8048.html

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ATM/ATR

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1198097-97-0

>  <URL> (2,311)
http://www.selleckchem.com/products/mirin.html

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GSK2879552 2HCl

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Histone Demethylase

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Dihydrochloride

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1401966-69-5

>  <URL> (2,312)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

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Adenosine Receptor

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160098-96-4

>  <URL> (2,313)
http://www.selleckchem.com/products/sch58261.html

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>  <Formula> (2,314)
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>  <MolWeight> (2,314)
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>  <Name> (2,314)
Q-VD-Oph

>  <Synonyms> (2,314)
N/A

>  <Target> (2,314)
Caspase

>  <Form> (2,314)
Free Base

>  <CAS> (2,314)
1135695-98-5

>  <URL> (2,314)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,315)
3126

>  <Formula> (2,315)
C19H14O4

>  <MolWeight> (2,315)
306.31206

>  <Cat> (2,315)
S7951

>  <Name> (2,315)
STA-21

>  <Synonyms> (2,315)
N/A

>  <Target> (2,315)
STAT

>  <Form> (2,315)
Free Base

>  <CAS> (2,315)
111540-00-2

>  <URL> (2,315)
http://www.selleckchem.com/products/sta-21.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,316)
3128

>  <Formula> (2,316)
C19H27N3O6

>  <MolWeight> (2,316)
393.43418

>  <Cat> (2,316)
S8171

>  <Name> (2,316)
Daprodustat (GSK1278863)

>  <Synonyms> (2,316)
N/A

>  <Target> (2,316)
HIF

>  <Form> (2,316)
Free Base

>  <CAS> (2,316)
960539-70-2

>  <URL> (2,316)
http://www.selleckchem.com/products/daprodustat.html

$$$$
MS023.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,317)
3129

>  <Formula> (2,317)
C17H25N3O

>  <MolWeight> (2,317)
287.3999

>  <Cat> (2,317)
S8112

>  <Name> (2,317)
MS023

>  <Synonyms> (2,317)
N/A

>  <Target> (2,317)
Histone Methyltransferase

>  <Form> (2,317)
Free Base

>  <CAS> (2,317)
1831110-54-3

>  <URL> (2,317)
http://www.selleckchem.com/products/ms023.html

$$$$
CC-223.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,318)
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>  <Formula> (2,318)
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>  <MolWeight> (2,318)
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>  <Cat> (2,318)
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>  <Name> (2,318)
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>  <Synonyms> (2,318)
N/A

>  <Target> (2,318)
mTOR

>  <Form> (2,318)
Free Base

>  <CAS> (2,318)
1228013-30-6

>  <URL> (2,318)
http://www.selleckchem.com/products/cc-223.html

$$$$
Chaetocin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,319)
3131

>  <Formula> (2,319)
C30H28N6O6S4

>  <MolWeight> (2,319)
696.83992

>  <Cat> (2,319)
S8068

>  <Name> (2,319)
Chaetocin

>  <Synonyms> (2,319)
N/A

>  <Target> (2,319)
Histone Methyltransferase

>  <Form> (2,319)
Free Base

>  <CAS> (2,319)
28097-03-2

>  <URL> (2,319)
http://www.selleckchem.com/products/chaetocin.html

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,320)
3132

>  <Formula> (2,320)
C54H74F2N6O10

>  <MolWeight> (2,320)
1005.1963664

>  <Cat> (2,320)
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>  <Name> (2,320)
Pimavanserin

>  <Synonyms> (2,320)
ACP-103

>  <Target> (2,320)
5-HT Receptor

>  <Form> (2,320)
Tartrate

>  <CAS> (2,320)
706782-28-7

>  <URL> (2,320)
http://www.selleckchem.com/products/pimavanserin.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/07292114242D

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BEC Hydrochloride

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hydrochloride salt

>  <CAS> (2,321)
222638-67-7

>  <URL> (2,321)
http://www.selleckchem.com/products/bec-hydrochloride.html

$$$$
AZD3965.cdx
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>  <Name> (2,322)
AZD3965

>  <Synonyms> (2,322)
N/A

>  <Target> (2,322)
Others

>  <Form> (2,322)
Free Base

>  <CAS> (2,322)
1448671-31-5

>  <URL> (2,322)
http://www.selleckchem.com/products/azd3965.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/07292114242D

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PD-1/PD-L1 inhibitor 1

>  <Synonyms> (2,323)
N/A

>  <Target> (2,323)
PD-1/PD-L1

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Free Base

>  <CAS> (2,323)
1675201-83-8

>  <URL> (2,323)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

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LJH685.cdx
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S6 Kinase

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>  <CAS> (2,324)
1627710-50-2

>  <URL> (2,324)
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$$$$
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1223397-11-2

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Raf

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Free Base

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1096708-71-2

>  <URL> (2,335)
http://www.selleckchem.com/products/mln2480.html

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Epigenetic Reader Domain

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Hydrochloride

>  <URL> (2,336)
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BTK

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M  END
>  <Mol_ID> (2,338)
3153

>  <Formula> (2,338)
C78H106N18O9

>  <MolWeight> (2,338)
1439.79144

>  <Cat> (2,338)
S8199

>  <Name> (2,338)
LTX-315

>  <Synonyms> (2,338)
Oncopore

>  <Target> (2,338)
Others

>  <Form> (2,338)
Free Base

>  <CAS> (2,338)
1345407-05-7

>  <URL> (2,338)
http://www.selleckchem.com/products/ltx-315.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,339)
3154

>  <Formula> (2,339)
C22H28N4O2

>  <MolWeight> (2,339)
380.48332

>  <Cat> (2,339)
S8111

>  <Name> (2,339)
GSK591 (EPZ015866,GSK3203591)

>  <Synonyms> (2,339)
EPZ015866, GSK3203591

>  <Target> (2,339)
Histone Methyltransferase

>  <Form> (2,339)
Free Base

>  <CAS> (2,339)
1616391-87-7

>  <URL> (2,339)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,340)
3155

>  <Formula> (2,340)
C28H22ClF3N6O3

>  <MolWeight> (2,340)
582.9608896

>  <Cat> (2,340)
S8206

>  <Synonyms> (2,340)
N/A

>  <Target> (2,340)
Dehydrogenase

>  <Form> (2,340)
Free Base

>  <CAS> (2,340)
1448347-49-6

>  <URL> (2,340)
http://www.selleckchem.com/products/ag-120-Ivosidenib.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,341)
3156

>  <Formula> (2,341)
C21H20F7N3O4S

>  <MolWeight> (2,341)
543.4550224

>  <Cat> (2,341)
S8219

>  <Name> (2,341)
Bitopertin (RG1678,RO-4917838)

>  <Synonyms> (2,341)
RG1678, RO-4917838

>  <Target> (2,341)
GlyT

>  <Form> (2,341)
Free Base

>  <CAS> (2,341)
845614-11-1

>  <URL> (2,341)
http://www.selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
Halofuginone.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,342)
3157

>  <Formula> (2,342)
C16H17BrClN3O3

>  <MolWeight> (2,342)
414.68148

>  <Cat> (2,342)
S8144

>  <Name> (2,342)
Halofuginone

>  <Synonyms> (2,342)
N/A

>  <Target> (2,342)
Others

>  <Form> (2,342)
Free Base

>  <CAS> (2,342)
55837-20-2

>  <URL> (2,342)
http://www.selleckchem.com/products/halofuginone.html

$$$$
HLCL-61.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,343)
3159

>  <Formula> (2,343)
C23H25ClN2O

>  <MolWeight> (2,343)
380.9104

>  <Cat> (2,343)
S8209

>  <Name> (2,343)
HLCL-61 hydrochloride

>  <Synonyms> (2,343)
HLCL61

>  <Target> (2,343)
Histone Methyltransferase

>  <Form> (2,343)
Hydrochloride

>  <CAS> (2,343)
1158279-20-9

>  <URL> (2,343)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/07292114242D

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307538-42-7

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1550008-55-3

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ERK

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839707-37-8

>  <URL> (2,354)
http://www.selleckchem.com/products/pluripotin-sc1.html

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1446502-11-9

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SB366791.cdx
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TRPV

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472981-92-3

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178946-89-9

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DNA/RNA Synthesis

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14892-97-8

>  <URL> (2,362)
http://www.selleckchem.com/products/scr7.html

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Free Base

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N/A

>  <URL> (2,363)
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N,N-Diethyl-meta-toluamide, diethyltoluamide

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Antifection

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134-62-3

>  <URL> (2,364)
http://www.selleckchem.com/products/deet.html

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JNK

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883065-90-5

>  <URL> (2,365)
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ATPase

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370-86-5

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Androgen Receptor

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1628316-74-4

>  <URL> (2,371)
http://www.selleckchem.com/products/mi-136.html

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A-366.cdx
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Histone Methyltransferase

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>  <CAS> (2,372)
1527503-11-2

>  <URL> (2,372)
http://www.selleckchem.com/products/a-366.html

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Tyloxapol.cdx
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Tyloxapol

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Free Base

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25301-02-4

>  <URL> (2,373)
http://www.selleckchem.com/products/tyloxapol.html

$$$$
Halothane.cdx
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151-67-7

>  <URL> (2,374)
http://www.selleckchem.com/products/halothane.html

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AMG337.cdx
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M  END
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>  <Formula> (2,375)
C23H22FN7O3

>  <MolWeight> (2,375)
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S8167

>  <Name> (2,375)
AMG 337

>  <Synonyms> (2,375)
N/A

>  <Target> (2,375)
c-Met

>  <Form> (2,375)
Free Base

>  <CAS> (2,375)
1173699-31-4

>  <URL> (2,375)
http://www.selleckchem.com/products/amg-337.html

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ZM241385.cdx
csChFnd80/07292114242D

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>  <Formula> (2,376)
C16H15N7O2

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337.336

>  <Cat> (2,376)
S8105

>  <Name> (2,376)
ZM241385

>  <Synonyms> (2,376)
N/A
N/A

>  <Target> (2,376)
Adenosine Receptor

>  <Form> (2,376)
Free Base

>  <CAS> (2,376)
139180-30-6

>  <URL> (2,376)
http://www.selleckchem.com/products/zm241385.html

$$$$
SKF96365.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,377)
3206

>  <Formula> (2,377)
C22H27ClN2O3

>  <MolWeight> (2,377)
402.91438

>  <Cat> (2,377)
S7999

>  <Name> (2,377)
SKF96365

>  <Synonyms> (2,377)
N/A

>  <Target> (2,377)
Calcium Channel

>  <Form> (2,377)
Hydrochloride

>  <CAS> (2,377)
130495-35-1

>  <URL> (2,377)
http://www.selleckchem.com/products/skf96365.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,378)
3207

>  <Formula> (2,378)
C7H8O

>  <MolWeight> (2,378)
108.13782

>  <Cat> (2,378)
S4600

>  <Name> (2,378)
Benzyl alcohol

>  <Synonyms> (2,378)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (2,378)
Others

>  <Form> (2,378)
Free Base

>  <CAS> (2,378)
100-51-6

>  <URL> (2,378)
http://www.selleckchem.com/products/benzyl-alcohol.html

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/07292114242D

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3209

>  <Formula> (2,379)
C7H9ClN2O

>  <MolWeight> (2,379)
172.61216

>  <Cat> (2,379)
S4575

>  <Name> (2,379)
Pralidoxime (chloride)

>  <Synonyms> (2,379)
2-PAM (chloride)

>  <Target> (2,379)
AChR

>  <Form> (2,379)
Free Base

>  <CAS> (2,379)
51-15-0

>  <URL> (2,379)
http://www.selleckchem.com/products/pralidoxime-chloride.html

$$$$
NQDI-1.cdx
csChFnd80/07292114242D

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3211

>  <Formula> (2,380)
C19H13NO4

>  <MolWeight> (2,380)
319.31082

>  <Cat> (2,380)
S8289

>  <Name> (2,380)
NQDI-1

>  <Synonyms> (2,380)
N/A

>  <Target> (2,380)
Caspase

>  <Form> (2,380)
Free Base

>  <CAS> (2,380)
175026-96-7

>  <URL> (2,380)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
Tubercidin.cdx
csChFnd80/07292114242D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,381)
3213

>  <Formula> (2,381)
C11H14N4O4

>  <MolWeight> (2,381)
266.25326

>  <Cat> (2,381)
S8095

>  <Name> (2,381)
Tubercidin

>  <Synonyms> (2,381)
7-deaza-adenosine

>  <Target> (2,381)
DNA/RNA Synthesis

>  <Form> (2,381)
Free Base

>  <CAS> (2,381)
69-33-0

>  <URL> (2,381)
http://www.selleckchem.com/products/tubercidin.html

$$$$
L755507.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,382)
3214

>  <Formula> (2,382)
C30H40N4O6S

>  <MolWeight> (2,382)
584.7268

>  <Cat> (2,382)
S7974

>  <Name> (2,382)
L755507

>  <Synonyms> (2,382)
N/A

>  <Target> (2,382)
Adrenergic Receptor

>  <Form> (2,382)
Free Base

>  <CAS> (2,382)
159182-43-1

>  <URL> (2,382)
http://www.selleckchem.com/products/l755507.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/07292114242D

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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,383)
3215

>  <Formula> (2,383)
C6H15ClF2N2O3

>  <MolWeight> (2,383)
236.6447064

>  <Cat> (2,383)
S4582

>  <Name> (2,383)
Eflornithine hydrochloride hydrate

>  <Synonyms> (2,383)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (2,383)
Decarboxylase

>  <Form> (2,383)
hydrochloride hydrate

>  <CAS> (2,383)
96020-91-6

>  <URL> (2,383)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/07292114242D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,384)
3216

>  <Formula> (2,384)
C19H19N7O6

>  <MolWeight> (2,384)
441.39746

>  <Cat> (2,384)
S4605

>  <Name> (2,384)
Folic acid

>  <Synonyms> (2,384)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (2,384)
Vitamin

>  <Form> (2,384)
Free Base

>  <CAS> (2,384)
59-30-3

>  <URL> (2,384)
http://www.selleckchem.com/products/folic-acid.html

$$$$
Kobe0065.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,385)
3217

>  <Formula> (2,385)
C15H11ClF3N5O4S

>  <MolWeight> (2,385)
449.7921496

>  <Cat> (2,385)
S8303

>  <Name> (2,385)
Kobe0065

>  <Synonyms> (2,385)
N/A

>  <Target> (2,385)
Rho

>  <Form> (2,385)
Free Base

>  <CAS> (2,385)
436133-68-5

>  <URL> (2,385)
http://www.selleckchem.com/products/kobe0065.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,386)
3218

>  <Formula> (2,386)
C27H34ClNO2S

>  <MolWeight> (2,386)
472.08236

>  <Cat> (2,386)
S8236

>  <Name> (2,386)
MK-886 (L-663,536)

>  <Synonyms> (2,386)
L-663536

>  <Target> (2,386)
Lipoxygenase

>  <Form> (2,386)
Free Base

>  <CAS> (2,386)
118414-82-7

>  <URL> (2,386)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,387)
3219

>  <Formula> (2,387)
C26H26N6O2S

>  <MolWeight> (2,387)
486.58864

>  <Cat> (2,387)
S8294

>  <Name> (2,387)
Olmutinib (HM61713, BI 1482694)

>  <Synonyms> (2,387)
BI 1482694, HM61713, HM71224

>  <Target> (2,387)
EGFR

>  <Form> (2,387)
Free Base

>  <CAS> (2,387)
1353550-13-6

>  <URL> (2,387)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
S4606 Glutathione.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,388)
3221

>  <Formula> (2,388)
C10H17N3O6S

>  <MolWeight> (2,388)
307.32348

>  <Cat> (2,388)
S4606

>  <Name> (2,388)
Glutathione

>  <Synonyms> (2,388)
Isethion, Glutathion, Tathion

>  <Target> (2,388)
Others

>  <Form> (2,388)
Free Base

>  <CAS> (2,388)
70-18-8

>  <URL> (2,388)
http://www.selleckchem.com/products/glutathione.html

$$$$
IMR-1.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,389)
3222

>  <Formula> (2,389)
C15H15NO5S2

>  <MolWeight> (2,389)
353.4133

>  <Cat> (2,389)
S8280

>  <Name> (2,389)
IMR-1

>  <Synonyms> (2,389)
N/A

>  <Target> (2,389)
Gamma-secretase

>  <Form> (2,389)
Free Base

>  <CAS> (2,389)
310456-65-6

>  <URL> (2,389)
http://www.selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/07292114242D

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IQ-1

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N/A

>  <Target> (2,390)
Wnt/beta-catenin

>  <Form> (2,390)
Free Base

>  <CAS> (2,390)
331001-62-8

>  <URL> (2,390)
http://www.selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/07292114242D

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C11H13IN4O4

>  <MolWeight> (2,391)
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>  <Cat> (2,391)
S8314

>  <Name> (2,391)
5-Iodotubercidin

>  <Synonyms> (2,391)
NSC 113939, 5-ITu

>  <Target> (2,391)
Adenosine Receptor

>  <Form> (2,391)
Free Base

>  <CAS> (2,391)
24386-93-4

>  <URL> (2,391)
http://www.selleckchem.com/products/5-iodotubercidin.html

$$$$
RS-1.cdx
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>  <Mol_ID> (2,392)
3225

>  <Formula> (2,392)
C20H16Br2N2O3S

>  <MolWeight> (2,392)
524.22564

>  <Cat> (2,392)
S8234

>  <Name> (2,392)
RS-1

>  <Synonyms> (2,392)
N/A

>  <Target> (2,392)
Others

>  <Form> (2,392)
Free Base

>  <CAS> (2,392)
312756-74-4

>  <URL> (2,392)
http://www.selleckchem.com/products/rs-1.html

$$$$
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csChFnd80/07292114242D

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3226

>  <Formula> (2,393)
C20H25NO2S2

>  <MolWeight> (2,393)
375.548

>  <Cat> (2,393)
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>  <Name> (2,393)
Tiagabine

>  <Synonyms> (2,393)
Gabitril, NO050328, NO328, TGB

>  <Target> (2,393)
GABA Receptor

>  <Form> (2,393)
Free Base

>  <CAS> (2,393)
115103-54-3

>  <URL> (2,393)
http://www.selleckchem.com/products/tiagabine.html

$$$$
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 27 28  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
 19 18  2  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,394)
3227

>  <Formula> (2,394)
C22H30N6O4S

>  <MolWeight> (2,394)
474.5764

>  <Cat> (2,394)
S4684

>  <Name> (2,394)
Sildenafil

>  <Synonyms> (2,394)
Revatio, UK-92480, Viagra

>  <Target> (2,394)
PDE

>  <Form> (2,394)
Free Base

>  <CAS> (2,394)
139755-83-2

>  <URL> (2,394)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/07292114242D

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    0.0000    4.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    2.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1680    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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    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
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  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> (2,395)
3228

>  <Formula> (2,395)
C17H19ClN4O

>  <MolWeight> (2,395)
330.81196

>  <Cat> (2,395)
S4694

>  <Name> (2,395)
Alosetron Hydrochloride

>  <Synonyms> (2,395)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (2,395)
5-HT Receptor

>  <Form> (2,395)
hydrochloride

>  <CAS> (2,395)
122852-69-1

>  <URL> (2,395)
http://www.selleckchem.com/products/alosetron-hydrochloride.html

$$$$
S4695 D panthenol.cdx
csChFnd80/07292114242D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 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> (2,396)
3230

>  <Formula> (2,396)
C9H19NO4

>  <MolWeight> (2,396)
205.25146

>  <Cat> (2,396)
S4695

>  <Name> (2,396)
D panthenol

>  <Synonyms> (2,396)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (2,396)
Vitamin

>  <Form> (2,396)
Free Base

>  <CAS> (2,396)
81-13-0

>  <URL> (2,396)
http://www.selleckchem.com/products/d-panthenol.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/07292114242D

 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
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    8.4870    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    5.1100    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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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
 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> (2,397)
3231

>  <Formula> (2,397)
C18H27N3O6S3

>  <MolWeight> (2,397)
477.61848

>  <Cat> (2,397)
S7762

>  <Name> (2,397)
TRx0237 (LMTX) mesylate

>  <Synonyms> (2,397)
N/A

>  <Target> (2,397)
Microtubule Associated

>  <Form> (2,397)
Dimesylate

>  <CAS> (2,397)
1236208-20-0

>  <URL> (2,397)
http://www.selleckchem.com/products/trx0237-lmtx.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/07292114242D

 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
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    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
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   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
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 23 25  1  6  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,398)
3232

>  <Formula> (2,398)
C29H50O2

>  <MolWeight> (2,398)
430.7061

>  <Cat> (2,398)
S4686

>  <Name> (2,398)
Vitamin E

>  <Synonyms> (2,398)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (2,398)
COX,VEGFR

>  <Form> (2,398)
Free Base

>  <CAS> (2,398)
21590

>  <URL> (2,398)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
S4671 Cefradine.cdx
csChFnd80/07292114242D

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    8.7806    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4050    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4151    1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  2 25  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
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 18 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 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,399)
3233

>  <Formula> (2,399)
C16H19N3O4S

>  <MolWeight> (2,399)
349.40476

>  <Cat> (2,399)
S4671

>  <Name> (2,399)
Cefradine

>  <Synonyms> (2,399)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (2,399)
Antifection

>  <Form> (2,399)
Free Base

>  <CAS> (2,399)
38821-53-3

>  <URL> (2,399)
http://www.selleckchem.com/products/cefradine.html

$$$$
CCF642.cdx
csChFnd80/07292114242D

 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
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    0.7000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4882    3.4719    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   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
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 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> (2,400)
3234

>  <Formula> (2,400)
C15H10N2O4S3

>  <MolWeight> (2,400)
378.4459

>  <Cat> (2,400)
S8281

>  <Name> (2,400)
CCF642

>  <Synonyms> (2,400)
AC1LYELL

>  <Target> (2,400)
Thioredoxin

>  <Form> (2,400)
Free Base

>  <CAS> (2,400)
346640-08-2

>  <URL> (2,400)
http://www.selleckchem.com/products/ccf642.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/07292114242D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,401)
3235

>  <Formula> (2,401)
C26H27F4N3O7

>  <MolWeight> (2,401)
569.5020928

>  <Cat> (2,401)
S7775

>  <Name> (2,401)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (2,401)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (2,401)
Caspase

>  <Form> (2,401)
Free Base

>  <CAS> (2,401)
254750-02-2

>  <URL> (2,401)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/07292114242D

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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,402)
3237

>  <Formula> (2,402)
C15H10O4

>  <MolWeight> (2,402)
254.2375

>  <Cat> (2,402)
S8319

>  <Name> (2,402)
7,8-Dihydroxyflavone

>  <Synonyms> (2,402)
7,8-DHF

>  <Target> (2,402)
Trk receptor

>  <Form> (2,402)
Free Base

>  <CAS> (2,402)
38183-03-8

>  <URL> (2,402)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,403)
3238

>  <Formula> (2,403)
C26H28N4O4S

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   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
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M  END
>  <Mol_ID> (2,408)
3245

>  <Formula> (2,408)
C24H24FN7O

>  <MolWeight> (2,408)
445.4920632

>  <Cat> (2,408)
S8292

>  <Name> (2,408)
Selonsertib (GS-4997)

>  <Synonyms> (2,408)
N/A

>  <Target> (2,408)
Caspase

>  <Form> (2,408)
Free Base

>  <CAS> (2,408)
1448428-04-3

>  <URL> (2,408)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/07292114242D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
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M  END
>  <Mol_ID> (2,409)
3246

>  <Formula> (2,409)
C10H12O2

>  <MolWeight> (2,409)
164.20108

>  <Cat> (2,409)
S4706

>  <Name> (2,409)
Eugenol

>  <Synonyms> (2,409)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (2,409)
Others

>  <Form> (2,409)
Free Base

>  <CAS> (2,409)
97-53-0

>  <URL> (2,409)
http://www.selleckchem.com/products/eugenol.html

$$$$
Rivastigmine.cdx
csChFnd80/07292114242D

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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,410)
3247

>  <Formula> (2,410)
C14H22N2O2

>  <MolWeight> (2,410)
250.33668

>  <Cat> (2,410)
S4687

>  <Name> (2,410)
Rivastigmine

>  <Synonyms> (2,410)
Rivastigmine, SDZ-ENA 713, Exelon

>  <Target> (2,410)
AChR

>  <Form> (2,410)
Free Base

>  <CAS> (2,410)
123441-03-2

>  <URL> (2,410)
http://www.selleckchem.com/products/rivastigmine.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/07292114242D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0538    3.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4188    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1209    3.9204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,411)
3248

>  <Formula> (2,411)
C23H22N4O3S2

>  <MolWeight> (2,411)
466.57578

>  <Cat> (2,411)
S8299

>  <Name> (2,411)
HA15

>  <Synonyms> (2,411)
N/A

>  <Target> (2,411)
Others

>  <Form> (2,411)
Free Base

>  <CAS> (2,411)
1609402-14-3

>  <URL> (2,411)
http://www.selleckchem.com/products/ha15.html

$$$$
Epoxomicin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,412)
3249

>  <Formula> (2,412)
C28H50N4O7

>  <MolWeight> (2,412)
554.7192

>  <Cat> (2,412)
S7038

>  <Name> (2,412)
Epoxomicin (BU-4061T)

>  <Synonyms> (2,412)
N/A

>  <Target> (2,412)
Proteasome

>  <Form> (2,412)
Free Base

>  <CAS> (2,412)
134381-21-8

>  <URL> (2,412)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/07292114242D

  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> (2,413)
3250

>  <Formula> (2,413)
R

>  <Cat> (2,413)
S7377

>  <Name> (2,413)
Aprotinin

>  <Synonyms> (2,413)
N/A

>  <Target> (2,413)
Serine Protease

>  <CAS> (2,413)
9087-70-1

>  <URL> (2,413)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Saccharin 1-methylimidazole (SMI).cdx
csChFnd80/07292114242D

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DNA/RNA Synthesis

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Free Base

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482333-74-4

>  <URL> (2,414)
http://www.selleckchem.com/products/saccharin-1-methylimidazole-smi.html

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PRIMA-1.cdx
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2,2-Bis(hydroxymethyl)-3-quinuclidinone

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p53

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5608-24-2

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http://www.selleckchem.com/products/prima-1.html

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SQ22536.cdx
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SQ22536

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9-(tetrahydrofuran-2-yl)-9h-purin-6-amine

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cAMP

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Free Base

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17318-31-9

>  <URL> (2,416)
http://www.selleckchem.com/products/sq22536.html

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LY333531 HCl

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Ruboxistaurin

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PKC

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hydrochloride

>  <CAS> (2,417)
169939-93-9

>  <URL> (2,417)
http://www.selleckchem.com/products/ly333531.html

$$$$
FRAX486.cdx
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1232030-35-1

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M  END
>  <Mol_ID> (2,419)
3257

>  <Formula> (2,419)
C19H11N3Na2O7S2

>  <MolWeight> (2,419)
503.41608

>  <Cat> (2,419)
S8182

>  <Name> (2,419)
NSC87877

>  <Synonyms> (2,419)
N/A

>  <Target> (2,419)
Others

>  <Form> (2,419)
sodium salt

>  <CAS> (2,419)
56932-43-5

>  <URL> (2,419)
http://www.selleckchem.com/products/nsc87877.html

$$$$
SIS3.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,420)
3259

>  <Formula> (2,420)
C28H28ClN3O3

>  <MolWeight> (2,420)
489.99322

>  <Cat> (2,420)
S7959

>  <Name> (2,420)
SIS3 HCl

>  <Synonyms> (2,420)
N/A

>  <Target> (2,420)
TGF-beta/Smad

>  <Form> (2,420)
hydrochloride

>  <CAS> (2,420)
521984-48-5

>  <URL> (2,420)
http://www.selleckchem.com/products/sis3.html

$$$$
MK-4101.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,421)
3260

>  <Formula> (2,421)
C24H24F5N5O

>  <MolWeight> (2,421)
493.472276

>  <Cat> (2,421)
S8200

>  <Name> (2,421)
MK-4101

>  <Synonyms> (2,421)
N/A

>  <Target> (2,421)
Hedgehog/Smoothened

>  <Form> (2,421)
Free Base

>  <CAS> (2,421)
935273-79-3

>  <URL> (2,421)
http://www.selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,422)
3261

>  <Formula> (2,422)
C12H15N2O11V

>  <MolWeight> (2,422)
414.1958

>  <Cat> (2,422)
S8174

>  <Name> (2,422)
VO-Ohpic trihydrate

>  <Synonyms> (2,422)
N/A

>  <Target> (2,422)
Others

>  <Form> (2,422)
trihydrate

>  <CAS> (2,422)
476310-60-8

>  <URL> (2,422)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,423)
3264

>  <Formula> (2,423)
C8H12O4

>  <MolWeight> (2,423)
172.17848

>  <Cat> (2,423)
S4712

>  <Name> (2,423)
Diethylmaleate

>  <Target> (2,423)
Others

>  <Form> (2,423)
Free Base

>  <CAS> (2,423)
141-05-9

>  <URL> (2,423)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
BI-9564.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,424)
3265

>  <Formula> (2,424)
C20H23N3O3

>  <MolWeight> (2,424)
353.41492

>  <Cat> (2,424)
S8113

>  <Name> (2,424)
BI-9564

>  <Synonyms> (2,424)
N/A

>  <Target> (2,424)
Epigenetic Reader Domain

>  <Form> (2,424)
Free Base

>  <CAS> (2,424)
1883429-22-8

>  <URL> (2,424)
http://www.selleckchem.com/products/bi-9564.html

$$$$
EAI045.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,425)
3266

>  <Formula> (2,425)
C19H14FN3O3S

>  <MolWeight> (2,425)
383.3961632

>  <Cat> (2,425)
S8242

>  <Name> (2,425)
EAI045

>  <Synonyms> (2,425)
N/A

>  <Target> (2,425)
EGFR

>  <Form> (2,425)
Free Base

>  <CAS> (2,425)
1942114-09-1

>  <URL> (2,425)
http://www.selleckchem.com/products/eai045.html

$$$$
ATI-2341.cdx
csChFnd80/07292114242D

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>  <Formula> (2,428)
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S7221

>  <Name> (2,428)
GS-9620

>  <Synonyms> (2,428)
N/A

>  <Target> (2,428)
Others

>  <Form> (2,428)
Free Base

>  <CAS> (2,428)
1228585-88-3

>  <URL> (2,428)
http://www.selleckchem.com/products/gs-9620.html

$$$$
KYA1797K.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,429)
3270

>  <Formula> (2,429)
C17H11KN2O6S2

>  <MolWeight> (2,429)
442.50734

>  <Cat> (2,429)
S8327

>  <Name> (2,429)
KYA1797K

>  <Synonyms> (2,429)
N/A

>  <Target> (2,429)
Wnt/beta-catenin

>  <Form> (2,429)
potassium salt

>  <CAS> (2,429)
1956356-56-1

>  <URL> (2,429)
http://www.selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,430)
3271

>  <Formula> (2,430)
C22H31N9O3

>  <MolWeight> (2,430)
469.54004

>  <Cat> (2,430)
S7966

>  <Name> (2,430)
AZD8835

>  <Synonyms> (2,430)
N/A

>  <Target> (2,430)
PI3K

>  <Form> (2,430)
Free Base

>  <CAS> (2,430)
1620576-64-8

>  <URL> (2,430)
http://www.selleckchem.com/products/azd8835.html

$$$$
Necrosulfonamide.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,431)
3272

>  <Formula> (2,431)
C18H15N5O6S2

>  <MolWeight> (2,431)
461.4716

>  <Cat> (2,431)
S8251

>  <Name> (2,431)
Necrosulfonamide

>  <Synonyms> (2,431)
N/A

>  <Target> (2,431)
Others

>  <Form> (2,431)
Free Base

>  <CAS> (2,431)
1360614-48-7

>  <URL> (2,431)
http://www.selleckchem.com/products/necrosulfonamide.html

$$$$
BAY-61-3606.cdx
csChFnd80/07292114242D

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N/A

>  <Target> (2,432)
Syk

>  <Form> (2,432)
dihydrochloride

>  <CAS> (2,432)
648903-57-5

>  <URL> (2,432)
http://www.selleckchem.com/products/bay-61-3606.html

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RK-33.cdx
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RK-33

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N/A

>  <Target> (2,433)
DNA/RNA Synthesis

>  <Form> (2,433)
Free Base

>  <CAS> (2,433)
1070773-09-9

>  <URL> (2,433)
http://www.selleckchem.com/products/rk-33.html

$$$$
WNK463.cdx
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>  <Mol_ID> (2,434)
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C21H24F3N7O2

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>  <Cat> (2,434)
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>  <Name> (2,434)
WNK463

>  <Synonyms> (2,434)
N/A

>  <Target> (2,434)
Others

>  <Form> (2,434)
Free Base

>  <CAS> (2,434)
2012607-27-9

>  <URL> (2,434)
http://www.selleckchem.com/products/wnk463.html

$$$$
LOXO-101.cdx
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>  <Formula> (2,435)
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>  <Cat> (2,435)
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LOXO-101(sulfate)

>  <Synonyms> (2,435)
N/A

>  <Target> (2,435)
Trk receptor

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sulfate

>  <CAS> (2,435)
1223405-08-0

>  <URL> (2,435)
http://www.selleckchem.com/products/loxo-101.html

$$$$
CeMMEC13.cdx
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M  END
>  <Mol_ID> (2,436)
3277

>  <Formula> (2,436)
C19H16N2O4

>  <MolWeight> (2,436)
336.34134

>  <Cat> (2,436)
S8329

>  <Name> (2,436)
CeMMEC13

>  <Synonyms> (2,436)
N/A

>  <Target> (2,436)
Others

>  <Form> (2,436)
Free Base

>  <CAS> (2,436)
1790895-25-8

>  <URL> (2,436)
http://www.selleckchem.com/products/cemmec13.html

$$$$
RHPS4.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,437)
3278

>  <Formula> (2,437)
C23H20F2N2O4S

>  <MolWeight> (2,437)
458.4777064

>  <Cat> (2,437)
S8118

>  <Name> (2,437)
RHPS 4 methosulfate

>  <Synonyms> (2,437)
NSC714187

>  <Target> (2,437)
Telomerase

>  <Form> (2,437)
methyl sulfate

>  <CAS> (2,437)
390362-78-4

>  <URL> (2,437)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
APS-2-79.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,438)
3279

>  <Formula> (2,438)
C23H22ClN3O3

>  <MolWeight> (2,438)
423.89208

>  <Cat> (2,438)
S8355

>  <Name> (2,438)
APS-2-79 HCl

>  <Synonyms> (2,438)
N/A

>  <Target> (2,438)
MEK

>  <Form> (2,438)
hydrochloride

>  <CAS> (2,438)
2002381-31-7

>  <URL> (2,438)
http://www.selleckchem.com/products/aps-2-79.html

$$$$
NSC228155.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,439)
3280

>  <Formula> (2,439)
C11H6N4O4S

>  <MolWeight> (2,439)
290.25474

>  <Cat> (2,439)
S8312

>  <Name> (2,439)
NSC228155

>  <Synonyms> (2,439)
N/A

>  <Target> (2,439)
EGFR

>  <Form> (2,439)
Free Base

>  <CAS> (2,439)
113104-25-9

>  <URL> (2,439)
http://www.selleckchem.com/products/nsc228155.html

$$$$
ZK756326.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,440)
3282

>  <Formula> (2,440)
C21H30Cl2N2O3

>  <MolWeight> (2,440)
429.3805

>  <Cat> (2,440)
S8324

>  <Name> (2,440)
ZK756326 2HCl

>  <Synonyms> (2,440)
N/A

>  <Target> (2,440)
CXCR

>  <Form> (2,440)
Dihydrochloride

>  <CAS> (2,440)
874911-96-3

>  <URL> (2,440)
http://www.selleckchem.com/products/zk756326.html

$$$$
BMS-911543.cdx
csChFnd80/07292114242D

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  8 12  1  0  0  0  0
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,441)
3283

>  <Formula> (2,441)
C23H28N8O

>  <MolWeight> (2,441)
432.52142

>  <Cat> (2,441)
S7144

>  <Name> (2,441)
BMS-911543

>  <Synonyms> (2,441)
N/A

>  <Target> (2,441)
JAK

>  <Form> (2,441)
Free Base

>  <CAS> (2,441)
1271022-90-2

>  <URL> (2,441)
http://www.selleckchem.com/products/bms-911543.html

$$$$
LLY507.cdx
csChFnd80/07292114242D

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   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
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   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
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 18 14  1  0  0  0  0
  8 19  3  0  0  0  0
  3 20  1  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
 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> (2,442)
3284

>  <Formula> (2,442)
C36H42N6O

>  <MolWeight> (2,442)
574.75828

>  <Cat> (2,442)
S7575

>  <Name> (2,442)
LLY-507

>  <Synonyms> (2,442)
N/A

>  <Target> (2,442)
Histone Methyltransferase

>  <Form> (2,442)
Free Base

>  <CAS> (2,442)
1793053-37-8

>  <URL> (2,442)
http://www.selleckchem.com/products/lly-507.html

$$$$
Deguelin.cdx
csChFnd80/07292114242D

 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
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    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
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    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
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   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
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 14  9  1  0  0  0  0
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 22  1  1  0  0  0  0
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 21 24  1  0  0  0  0
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 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> (2,443)
3285

>  <Formula> (2,443)
C23H22O6

>  <MolWeight> (2,443)
394.41718

>  <Cat> (2,443)
S8132

>  <Name> (2,443)
Deguelin

>  <Synonyms> (2,443)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (2,443)
Akt

>  <Form> (2,443)
Free Base

>  <CAS> (2,443)
522-17-8

>  <URL> (2,443)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/07292114242D

  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
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    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> (2,444)
3286

>  <Formula> (2,444)
C4H9NO2

>  <MolWeight> (2,444)
103.11976

>  <Cat> (2,444)
S4700

>  <Name> (2,444)
4-Aminobutyric acid

>  <Synonyms> (2,444)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (2,444)
GABA Receptor

>  <Form> (2,444)
Free Base

>  <CAS> (2,444)
20791

>  <URL> (2,444)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/07292114242D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,445)
3287

>  <Formula> (2,445)
C3H7NO2

>  <MolWeight> (2,445)
89.09318

>  <Cat> (2,445)
S4702

>  <Name> (2,445)
Sarcosine

>  <Synonyms> (2,445)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (2,445)
NMDAR

>  <Form> (2,445)
Free Base

>  <CAS> (2,445)
107-97-1

>  <URL> (2,445)
http://www.selleckchem.com/products/sarcosine.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/07292114242D

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    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,446)
3289

>  <Formula> (2,446)
C18H34O2

>  <MolWeight> (2,446)
282.46136

>  <Cat> (2,446)
S4707

>  <Name> (2,446)
Oleic Acid

>  <Synonyms> (2,446)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (2,446)
Others

>  <Form> (2,446)
Free Base

>  <CAS> (2,446)
112-80-1

>  <URL> (2,446)
http://www.selleckchem.com/products/oleic-acid.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/07292114242D

 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
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    3.9814    2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   11.6356    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (2,447)
3290

>  <Formula> (2,447)
C26H40O5

>  <MolWeight> (2,447)
432.5928

>  <Cat> (2,447)
S4709

>  <Name> (2,447)
Latanoprost

>  <Synonyms> (2,447)
Xalatan, PhXA41, PHXA-41

>  <Target> (2,447)
GPR

>  <Form> (2,447)
Free Base

>  <CAS> (2,447)
130209-82-4

>  <URL> (2,447)
http://www.selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,448)
3291

>  <Formula> (2,448)
C15H14O6

>  <MolWeight> (2,448)
290.26806

>  <Cat> (2,448)
S3974

>  <Name> (2,448)
(+)-Catechin hydrate

>  <Synonyms> (2,448)
N/A

>  <Target> (2,448)
Others

>  <Form> (2,448)
hydrate 

>  <CAS> (2,448)
225937-10-0

>  <URL> (2,448)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/07292114242D

 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
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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
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 10  2  1  0  0  0  0
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 10 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 13  2  0  0  0  0
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 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
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M  END
>  <Mol_ID> (2,449)
3292

>  <Formula> (2,449)
C18H20ClN5O4S

>  <MolWeight> (2,449)
437.9005

>  <Cat> (2,449)
S7518

>  <Name> (2,449)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (2,449)
N/A

>  <Target> (2,449)
Topoisomerase

>  <Form> (2,449)
hydrochloride

>  <CAS> (2,449)
175519-16-1

>  <URL> (2,449)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/07292114242D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
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M  END
>  <Mol_ID> (2,450)
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>  <Formula> (2,450)
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>  <MolWeight> (2,450)
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S8189

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BAW2881 (NVP-BAW2881)

>  <Synonyms> (2,450)
N/A

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VEGFR

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Free Base

>  <CAS> (2,450)
861875-60-7

>  <URL> (2,450)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
Leukadherin-1.cdx
csChFnd80/07292114242D

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3294

>  <Formula> (2,451)
C22H15NO4S2

>  <MolWeight> (2,451)
421.4888

>  <Cat> (2,451)
S8306

>  <Name> (2,451)
Leukadherin-1

>  <Synonyms> (2,451)
N/A

>  <Target> (2,451)
Integrin

>  <Form> (2,451)
Free Base

>  <CAS> (2,451)
344897-95-6

>  <URL> (2,451)
http://www.selleckchem.com/products/leukadherin-1.html

$$$$
CPI-637.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,452)
3295

>  <Formula> (2,452)
C22H22N6O

>  <MolWeight> (2,452)
386.44968

>  <Cat> (2,452)
S8190

>  <Name> (2,452)
CPI-637

>  <Synonyms> (2,452)
N/A

>  <Target> (2,452)
Epigenetic Reader Domain

>  <Form> (2,452)
Free Base

>  <CAS> (2,452)
1884712-47-3

>  <URL> (2,452)
http://www.selleckchem.com/products/cpi-637.html

$$$$
GGTI 298.cdx
csChFnd80/07292114242D

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3296

>  <Formula> (2,453)
C29H34F3N3O5S

>  <MolWeight> (2,453)
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>  <Cat> (2,453)
S7466

>  <Name> (2,453)
GGTI 298 TFA salt

>  <Synonyms> (2,453)
N/A

>  <Target> (2,453)
Transferase

>  <Form> (2,453)
trifluoroacetat

>  <CAS> (2,453)
1217457-86-7

>  <URL> (2,453)
http://www.selleckchem.com/products/ggti-298.html

$$$$
Pamapimod.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,454)
3297

>  <Formula> (2,454)
C19H20F2N4O4

>  <MolWeight> (2,454)
406.3833064

>  <Cat> (2,454)
S8125

>  <Name> (2,454)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (2,454)
N/A

>  <Target> (2,454)
p38 MAPK

>  <Form> (2,454)
Free Base

>  <CAS> (2,454)
449811-01-2

>  <URL> (2,454)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,455)
3298

>  <Formula> (2,455)
C15H20O2

>  <MolWeight> (2,455)
232.3181

>  <Cat> (2,455)
S8318

>  <Name> (2,455)
Alantolactone

>  <Synonyms> (2,455)
helenin, helenine, Eupatal

>  <Target> (2,455)
Others

>  <Form> (2,455)
Free Base

>  <CAS> (2,455)
546-43-0

>  <URL> (2,455)
http://www.selleckchem.com/products/alantolactone.html

$$$$
ML390.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,456)
3299

>  <Formula> (2,456)
C21H21F3N2O3

>  <MolWeight> (2,456)
406.3982496

>  <Cat> (2,456)
S8382

>  <Name> (2,456)
ML390

>  <Synonyms> (2,456)
N/A

>  <Target> (2,456)
Dehydrogenase

>  <Form> (2,456)
Free Base

>  <URL> (2,456)
http://www.selleckchem.com/products/ml390.html

$$$$
SKL2001.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,457)
3300

>  <Formula> (2,457)
C14H14N4O3

>  <MolWeight> (2,457)
286.28596

>  <Cat> (2,457)
S8320

>  <Name> (2,457)
SKL2001

>  <Synonyms> (2,457)
N/A

>  <Target> (2,457)
Wnt/beta-catenin

>  <Form> (2,457)
Free Base

>  <CAS> (2,457)
909089-13-0

>  <URL> (2,457)
http://www.selleckchem.com/products/skl2001.html

$$$$
AS101.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,458)
3301

>  <Formula> (2,458)
C2H8Cl3NO2Te

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>  <Cat> (2,458)
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>  <Name> (2,458)
AS101

>  <Synonyms> (2,458)
N/A

>  <Target> (2,458)
Others

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Coordination Co

>  <CAS> (2,458)
106566-58-9

>  <URL> (2,458)
http://www.selleckchem.com/products/as101.html

$$$$
OICR-9429.cdx
csChFnd80/07292114242D

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>  <Formula> (2,459)
C29H32F3N5O3

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555.5912896

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OICR-9429

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Histone Methyltransferase

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>  <CAS> (2,459)
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>  <URL> (2,459)
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Bcl-2

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Free Base

>  <CAS> (2,460)
1909226-00-1

>  <URL> (2,460)
http://www.selleckchem.com/products/bda-366.html

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E3 Ligase

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Free Base

>  <CAS> (2,461)
1313363-54-0

>  <URL> (2,461)
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VEGFR

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890128-81-1

>  <URL> (2,462)
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CPI 1205, CPI1205

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Histone Methyltransferase

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1621862-70-1

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Estrogen/progestogen Receptor

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Free Base

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1639042-08-2

>  <URL> (2,464)
http://www.selleckchem.com/products/azd9496.html

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IGF-1R

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1384426-12-3

>  <URL> (2,465)
http://www.selleckchem.com/products/nt157.html

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HDAC

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537034-17-6

>  <URL> (2,466)
http://www.selleck.cn/products/bml210-cay10433.html

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66611-37-8

>  <URL> (2,467)
http://www.selleckchem.com/products/bgp-15.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/07292114242D

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3318

>  <Formula> (2,468)
C17H9Cl2N3O2

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S8249

>  <Name> (2,468)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (2,468)
Hedgehog Pathway Inhibitor 4

>  <Target> (2,468)
Hedgehog/Smoothened

>  <Form> (2,468)
Free Base

>  <CAS> (2,468)
302803-72-1

>  <URL> (2,468)
http://www.selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,469)
3319

>  <Formula> (2,469)
C26H24N8O2

>  <MolWeight> (2,469)
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>  <Cat> (2,469)
S8362

>  <Name> (2,469)
ARRY-380 (ONT-380)

>  <Synonyms> (2,469)
Tucatinib

>  <Target> (2,469)
HER2

>  <Form> (2,469)
Free Base

>  <CAS> (2,469)
937263-43-9

>  <URL> (2,469)
http://www.selleckchem.com/products/arry-380-ont-380.html

$$$$
CPI-455.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,470)
3320

>  <Formula> (2,470)
C16H15ClN4O

>  <MolWeight> (2,470)
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>  <Cat> (2,470)
S8287

>  <Name> (2,470)
CPI-455 HCl

>  <Synonyms> (2,470)
N/A

>  <Target> (2,470)
Histone Demethylase

>  <Form> (2,470)
hydrochloride

>  <CAS> (2,470)
1628208-23-0(free base)

>  <URL> (2,470)
http://www.selleckchem.com/products/cpi-455.html

$$$$
LY2801653 (Merestinib).cdx
csChFnd80/07292114242D

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>  <Formula> (2,471)
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>  <Cat> (2,471)
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>  <Name> (2,471)
LY2801653 (Merestinib)

>  <Synonyms> (2,471)
N/A

>  <Target> (2,471)
c-Met

>  <Form> (2,471)
Free Base

>  <CAS> (2,471)
1206799-15-6

>  <URL> (2,471)
http://www.selleckchem.com/products/ly2801653-merestinib.html

$$$$
GDC-0084.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,472)
3322

>  <Formula> (2,472)
C18H22N8O2

>  <MolWeight> (2,472)
382.41968

>  <Cat> (2,472)
S8163

>  <Name> (2,472)
GDC-0084

>  <Synonyms> (2,472)
N/A

>  <Target> (2,472)
PI3K

>  <Form> (2,472)
Free Base

>  <CAS> (2,472)
1382979-44-3

>  <URL> (2,472)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
MX69.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,473)
3323

>  <Formula> (2,473)
C27H26N2O4S

>  <MolWeight> (2,473)
474.57134

>  <Cat> (2,473)
S8403

>  <Name> (2,473)
MX69

>  <Synonyms> (2,473)
N/A

>  <Target> (2,473)
Mdm2

>  <Form> (2,473)
Free Base

>  <CAS> (2,473)
1005264-47-0

>  <URL> (2,473)
http://www.selleckchem.com/products/mx69.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,474)
3324

>  <Formula> (2,474)
C19H31N3O6

>  <MolWeight> (2,474)
397.46594

>  <Cat> (2,474)
S7420

>  <Name> (2,474)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (2,474)
Cathepsin B Inhibitor IV

>  <Target> (2,474)
Cysteine Protease

>  <Form> (2,474)
Free Base

>  <CAS> (2,474)
147859-80-1

>  <URL> (2,474)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
NS-398 (NS398).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,475)
3325

>  <Formula> (2,475)
C13H18N2O5S

>  <MolWeight> (2,475)
314.35742

>  <Cat> (2,475)
S8433

>  <Name> (2,475)
NS-398 (NS398)

>  <Synonyms> (2,475)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (2,475)
COX

>  <Form> (2,475)
Free Base

>  <CAS> (2,475)
123653-11-2

>  <URL> (2,475)
http://www.selleckchem.com/products/ns-398-ns398.html

$$$$
ML-7.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,476)
3326

>  <Formula> (2,476)
C15H18ClIN2O2S

>  <MolWeight> (2,476)
452.73809

>  <Cat> (2,476)
S8388

>  <Name> (2,476)
ML-7 HCl

>  <Synonyms> (2,476)
N/A

>  <Target> (2,476)
Others

>  <Form> (2,476)
hydrochloride

>  <CAS> (2,476)
110448-33-4

>  <URL> (2,476)
http://www.selleckchem.com/products/ml-7.html

$$$$
UNC3866.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,477)
3327

>  <Formula> (2,477)
C43H66N6O8

>  <MolWeight> (2,477)
795.01954

>  <Cat> (2,477)
S8359

>  <Name> (2,477)
UNC3866

>  <Synonyms> (2,477)
Free Base

>  <Target> (2,477)
Histone Methyltransferase

>  <Form> (2,477)
Free Base

>  <CAS> (2,477)
1872382-47-2

>  <URL> (2,477)
http://www.selleckchem.com/products/unc3866.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,478)
3328

>  <Formula> (2,478)
C15H18ClNaO4

>  <MolWeight> (2,478)
320.74379

>  <Cat> (2,478)
S8244

>  <Name> (2,478)
Etomoxir (Na salt)

>  <Synonyms> (2,478)
N/A

>  <Target> (2,478)
Transferase

>  <Form> (2,478)
sodium salt

>  <CAS> (2,478)
828934-41-4

>  <URL> (2,478)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
CC-115.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,479)
3329

>  <Formula> (2,479)
C16H16N8O

>  <MolWeight> (2,479)
336.35124

>  <Cat> (2,479)
S7891

>  <Name> (2,479)
CC-115

>  <Synonyms> (2,479)
N/A

>  <Target> (2,479)
DNA-PK

>  <Form> (2,479)
Free Base

>  <CAS> (2,479)
1228013-15-7

>  <URL> (2,479)
http://www.selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,484)
3334

>  <Formula> (2,484)
C25H30N6O2

>  <MolWeight> (2,484)
446.5447

>  <Cat> (2,484)
S8401

>  <Name> (2,484)
JNJ-42756493 (Erdafitinib)

>  <Synonyms> (2,484)
N/A

>  <Target> (2,484)
FGFR

>  <Form> (2,484)
Free Base

>  <CAS> (2,484)
1346242-81-6

>  <URL> (2,484)
http://www.selleckchem.com/products/jnj-42756493-erdafitinib.html

$$$$
Apoptozole.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,485)
3335

>  <Formula> (2,485)
C33H25F6N3O3

>  <MolWeight> (2,485)
625.5603192

>  <Cat> (2,485)
S8365

>  <Name> (2,485)
Apoptozole

>  <Synonyms> (2,485)
Apoptosis Activator VII

>  <Target> (2,485)
HSP

>  <Form> (2,485)
Free Base

>  <CAS> (2,485)
1054543-47-3

>  <URL> (2,485)
http://www.selleckchem.com/products/apoptozole.html

$$$$
XMU-MP-1.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,486)
3336

>  <Formula> (2,486)
C17H16N6O3S2

>  <MolWeight> (2,486)
416.47734

>  <Cat> (2,486)
S8334

>  <Name> (2,486)
XMU-MP-1

>  <Synonyms> (2,486)
N/A

>  <Target> (2,486)
Hippo pathway

>  <Form> (2,486)
Free Base

>  <URL> (2,486)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,487)
3337

>  <Formula> (2,487)
C16H18Cl2N4O

>  <MolWeight> (2,487)
353.24632

>  <Cat> (2,487)
S7935

>  <Name> (2,487)
Y-39983 HCl

>  <Synonyms> (2,487)
Y-33075 HCl

>  <Target> (2,487)
ROCK

>  <Form> (2,487)
dihydrochloride

>  <CAS> (2,487)
173897-44-4

>  <URL> (2,487)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,488)
3338

>  <Formula> (2,488)
C10H17NO3

>  <MolWeight> (2,488)
199.24688

>  <Cat> (2,488)
S7724

>  <Name> (2,488)
APR-246 (PRIMA-1MET)

>  <Synonyms> (2,488)
N/A

>  <Target> (2,488)
p53

>  <Form> (2,488)
Free Base

>  <CAS> (2,488)
5291-32-7

>  <URL> (2,488)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/07292114242D

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>  <Synonyms> (2,489)
N/A

>  <Target> (2,489)
ROCK

>  <Form> (2,489)
Free Base

>  <CAS> (2,489)
557782-81-7

>  <URL> (2,489)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
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>  <Synonyms> (2,490)
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>  <Target> (2,490)
FGFR

>  <Form> (2,490)
Free Base

>  <CAS> (2,490)
102586-30-1

>  <URL> (2,490)
http://www.selleckchem.com/products/nsc12.html

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>  <Formula> (2,491)
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>  <Cat> (2,491)
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>  <Name> (2,491)
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>  <Synonyms> (2,491)
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>  <Target> (2,491)
Sirtuin

>  <Form> (2,491)
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>  <CAS> (2,491)
1001908-89-9

>  <URL> (2,491)
http://www.selleckchem.com/products/srt2183.html

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>  <Name> (2,492)
THZ1 2HCl

>  <Synonyms> (2,492)
N/A

>  <Target> (2,492)
CDK

>  <Form> (2,492)
dihydrochloride

>  <CAS> (2,492)
1604810-83-4(free base)

>  <URL> (2,492)
http://www.selleckchem.com/products/thz1.html

$$$$
UNC0638.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,493)
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C30H47N5O2

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S8071

>  <Name> (2,493)
UNC0638

>  <Synonyms> (2,493)
N/A

>  <Target> (2,493)
Histone Methyltransferase

>  <Form> (2,493)
Free Base

>  <CAS> (2,493)
1255580-76-7

>  <URL> (2,493)
http://www.selleckchem.com/products/unc0638.html

$$$$
GSK2269557.cdx
csChFnd80/07292114242D

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3348

>  <Formula> (2,494)
C26H28N6O

>  <MolWeight> (2,494)
440.54012

>  <Cat> (2,494)
S7937

>  <Name> (2,494)
GSK2269557

>  <Synonyms> (2,494)
Nemiralisib

>  <Target> (2,494)
PI3K

>  <Form> (2,494)
Free Base

>  <CAS> (2,494)
1254036-71-9

>  <URL> (2,494)
http://www.selleckchem.com/products/gsk2269557.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/07292114242D

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3349

>  <Formula> (2,495)
C10H9NaO4

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>  <Cat> (2,495)
S4740

>  <Name> (2,495)
Sodium ferulate

>  <Synonyms> (2,495)
Ferulic acid sodium salt

>  <Target> (2,495)
Thrombin

>  <Form> (2,495)
Sodium salt

>  <CAS> (2,495)
24276-84-4

>  <URL> (2,495)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

$$$$
Monastrol.cdx
csChFnd80/07292114242D

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>  <Name> (2,496)
Monastrol

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>  <Target> (2,496)
Kinesin

>  <Form> (2,496)
Free Base

>  <CAS> (2,496)
329689-23-8

>  <URL> (2,496)
http://www.selleckchem.com/products/monastrol.html

$$$$
LY3039478.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,497)
3351

>  <Formula> (2,497)
C22H23F3N4O4

>  <MolWeight> (2,497)
464.4376296

>  <Cat> (2,497)
S7169

>  <Name> (2,497)
LY3039478

>  <Synonyms> (2,497)
N/A

>  <Target> (2,497)
Gamma-secretase

>  <Form> (2,497)
Free Base

>  <CAS> (2,497)
1421438-81-4

>  <URL> (2,497)
http://www.selleckchem.com/products/ly3039478.html

$$$$
S4741 Danshensu.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,498)
3352

>  <Formula> (2,498)
C9H10O5

>  <MolWeight> (2,498)
198.1727

>  <Cat> (2,498)
S4741

>  <Name> (2,498)
Danshensu

>  <Synonyms> (2,498)
Salvianic acid A

>  <Target> (2,498)
P450

>  <Form> (2,498)
Free Base

>  <CAS> (2,498)
76822-21-4

>  <URL> (2,498)
http://www.selleckchem.com/products/danshensu.html

$$$$
EPZ020411.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,499)
3353

>  <Formula> (2,499)
C25H40Cl2N4O3

>  <MolWeight> (2,499)
515.5161

>  <Cat> (2,499)
S7820

>  <Name> (2,499)
EPZ020411 2HCl

>  <Synonyms> (2,499)
N/A

>  <Target> (2,499)
Histone Methyltransferase

>  <Form> (2,499)
dihydrochloride

>  <CAS> (2,499)
1700663-41-7(free base)

>  <URL> (2,499)
http://www.selleckchem.com/products/epz020411.html

$$$$
Capsazepine.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,500)
3354

>  <Formula> (2,500)
C19H21ClN2O2S

>  <MolWeight> (2,500)
376.90024

>  <Cat> (2,500)
S8137

>  <Name> (2,500)
Capsazepine

>  <Synonyms> (2,500)
N/A

>  <Target> (2,500)
TRPV

>  <Form> (2,500)
Free Base

>  <CAS> (2,500)
138977-28-3

>  <URL> (2,500)
http://www.selleckchem.com/products/capsazepine.html

$$$$
S49076.cdx
csChFnd80/07292114242D

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Free Base

>  <CAS> (2,501)
1265965-22-7

>  <URL> (2,501)
http://www.selleckchem.com/products/s49076.html

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LCI699.cdx
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C13H10FN3

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S7456

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LCI699

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Osilodrostat

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Hydroxylase

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Free Base

>  <CAS> (2,502)
928134-65-0

>  <URL> (2,502)
http://www.selleckchem.com/products/lci699.html

$$$$
GSK583.cdx
csChFnd80/07292114242D

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3357

>  <Formula> (2,503)
C20H19FN4O2S

>  <MolWeight> (2,503)
398.4538632

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S8261

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GSK583

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N/A

>  <Target> (2,503)
NF-¦ÊB

>  <Form> (2,503)
Free Base

>  <CAS> (2,503)
1346547-00-9

>  <URL> (2,503)
http://www.selleckchem.com/products/gsk583.html

$$$$
TAK-063.cdx
csChFnd80/07292114242D

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3358

>  <Formula> (2,504)
C23H17FN6O2

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428.4184832

>  <Cat> (2,504)
S8459

>  <Name> (2,504)
TAK-063

>  <Synonyms> (2,504)
Balipodect

>  <Target> (2,504)
PDE

>  <Form> (2,504)
Free Base

>  <CAS> (2,504)
1238697-26-1

>  <URL> (2,504)
http://www.selleckchem.com/products/tak-063.html

$$$$
1400W.cdx
csChFnd80/07292114242D

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3359

>  <Formula> (2,505)
C10H17Cl2N3

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250.16808

>  <Cat> (2,505)
S8337

>  <Name> (2,505)
1400W 2HCl

>  <Synonyms> (2,505)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (2,505)
Others

>  <Form> (2,505)
dihydrochloride

>  <CAS> (2,505)
214358-33-5

>  <URL> (2,505)
http://www.selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,506)
3360

>  <Formula> (2,506)
C27H25ClN6

>  <MolWeight> (2,506)
468.9806

>  <Cat> (2,506)
S8339

>  <Name> (2,506)
Miransertib (ARQ 092)HCl

>  <Synonyms> (2,506)
Miransertib

>  <Target> (2,506)
Akt

>  <Form> (2,506)
hydrochloride

>  <CAS> (2,506)
1313883-00-9

>  <URL> (2,506)
http://www.selleckchem.com/products/arq-092.html

$$$$

csChFnd80/07292114242D

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No structure
M  END
>  <Mol_ID> (2,507)
3361

>  <Formula> (2,507)
R

>  <Cat> (2,507)
S2305

>  <Name> (2,507)
Grape Seed Extract

>  <Synonyms> (2,507)
N/A

>  <Target> (2,507)
Others

>  <CAS> (2,507)
84929-27-1

>  <URL> (2,507)
http://www.selleckchem.com/products/Grape-Seed-Extract.html

$$$$
KRIBB11.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,508)
3363

>  <Formula> (2,508)
C13H12N6O2

>  <MolWeight> (2,508)
284.27338

>  <Cat> (2,508)
S8402

>  <Name> (2,508)
KRIBB11

>  <Synonyms> (2,508)
N/A

>  <Target> (2,508)
HSP (e.g. HSP90)

>  <Form> (2,508)
Free Base

>  <CAS> (2,508)
342639-96-7

>  <URL> (2,508)
http://www.selleckchem.com/products/kribb11.html

$$$$
BP-1-102.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,509)
3364

>  <Formula> (2,509)
C29H27F5N2O6S

>  <MolWeight> (2,509)
626.591496

>  <Cat> (2,509)
S7769

>  <Name> (2,509)
BP-1-102

>  <Synonyms> (2,509)
N/A

>  <Target> (2,509)
STAT

>  <Form> (2,509)
Free Base

>  <CAS> (2,509)
1334493-07-0

>  <URL> (2,509)
http://www.selleckchem.com/products/bp-1-102.html

$$$$
OTS514.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,510)
3365

>  <Formula> (2,510)
C21H21ClN2O2S

>  <MolWeight> (2,510)
400.92164

>  <Cat> (2,510)
S7652

>  <Name> (2,510)
OTS514 hydrochloride

>  <Synonyms> (2,510)
N/A

>  <Target> (2,510)
TOPK

>  <Form> (2,510)
hydrochloride

>  <CAS> (2,510)
1338540-63-8(free base)

>  <URL> (2,510)
http://www.selleckchem.com/products/ots514.html

$$$$
SAR-020106.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,511)
3366

>  <Formula> (2,511)
C19H19ClN6O

>  <MolWeight> (2,511)
382.84676

>  <Cat> (2,511)
S7740

>  <Name> (2,511)
SAR-020106

>  <Synonyms> (2,511)
N/A

>  <Target> (2,511)
Chk

>  <Form> (2,511)
Free Base

>  <CAS> (2,511)
1184843-57-9

>  <URL> (2,511)
http://www.selleckchem.com/products/sar-020106.html

$$$$
Importazole.cdx
csChFnd80/07292114242D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,512)
3367

>  <Formula> (2,512)
C20H22N4

>  <MolWeight> (2,512)
318.41548

>  <Cat> (2,512)
S8446

>  <Name> (2,512)
Importazole

>  <Synonyms> (2,512)
N/A

>  <Target> (2,512)
Others

>  <Form> (2,512)
Free Base

>  <CAS> (2,512)
662163-81-7

>  <URL> (2,512)
http://www.selleckchem.com/products/importazole.html

$$$$
MI-463.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,513)
3368

>  <Formula> (2,513)
C24H23F3N6S

>  <MolWeight> (2,513)
484.5398296

>  <Cat> (2,513)
S7816

>  <Name> (2,513)
MI-463

>  <Synonyms> (2,513)
N/A

>  <Target> (2,513)
Histone Methyltransferase

>  <Form> (2,513)
Free Base

>  <CAS> (2,513)
1628317-18-9

>  <URL> (2,513)
http://www.selleckchem.com/products/mi-463.html

$$$$
RRx-001.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,514)
3369

>  <Formula> (2,514)
C5H6BrN3O5

>  <MolWeight> (2,514)
268.02224

>  <Cat> (2,514)
S8405

>  <Name> (2,514)
RRx-001

>  <Synonyms> (2,514)
N/A

>  <Target> (2,514)
Dehydrogenase

>  <Form> (2,514)
Free Base

>  <CAS> (2,514)
925206-65-1

>  <URL> (2,514)
http://www.selleckchem.com/products/rrx-001.html

$$$$
PNU-74654.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,515)
3370

>  <Formula> (2,515)
C19H16N2O3

>  <MolWeight> (2,515)
320.34194

>  <Cat> (2,515)
S8429

>  <Name> (2,515)
PNU-74654

>  <Synonyms> (2,515)
N/A

>  <Target> (2,515)
Wnt/beta-catenin

>  <Form> (2,515)
Free Base

>  <CAS> (2,515)
113906-27-7

>  <URL> (2,515)
http://www.selleckchem.com/products/pnu-74654.html

$$$$
S8275-eFT-508.cdx
csChFnd80/07292114242D

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1163719-56-9

>  <URL> (2,518)
http://www.selleckchem.com/products/cct196969.html

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383150-41-2

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1015474-32-4

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http://www.selleckchem.com/products/cc-122.html

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BAY 1217389

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>  <Target> (2,525)
Kinesin

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Free Base

>  <CAS> (2,525)
1554458-53-5

>  <URL> (2,525)
http://www.selleckchem.com/products/bay-1217389.html

$$$$
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csChFnd80/07292114242D

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Thiomyristoyl

>  <Synonyms> (2,526)
TM

>  <Target> (2,526)
Sirtuin

>  <Form> (2,526)
Free Base

>  <CAS> (2,526)
1429749-41-6

>  <URL> (2,526)
http://www.selleckchem.com/products/thiomyristoyl.html

$$$$
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ASP8273 (Naquotinib)

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N/A

>  <Target> (2,527)
EGFR

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Free Base

>  <CAS> (2,527)
1448232-80-1

>  <URL> (2,527)
http://www.selleckchem.com/products/naquotinib-asp8273.html

$$$$
LXR-623 (WAY-252623).cdx
csChFnd80/07292114242D

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3384

>  <Formula> (2,528)
C21H12ClF5N2

>  <MolWeight> (2,528)
422.778396

>  <Cat> (2,528)
S8390

>  <Name> (2,528)
LXR-623 (WAY-252623)

>  <Synonyms> (2,528)
N/A

>  <Target> (2,528)
Liver X Receptor

>  <Form> (2,528)
Free Base

>  <CAS> (2,528)
875787-07-8

>  <URL> (2,528)
http://www.selleckchem.com/products/lxr-623-way-252623.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,529)
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>  <Formula> (2,529)
C25H23ClN6O3

>  <MolWeight> (2,529)
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>  <Cat> (2,529)
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>  <Name> (2,529)
ONO-4059 (GS-4059) hydrochloride

>  <Synonyms> (2,529)
N/A

>  <Target> (2,529)
BTK

>  <Form> (2,529)
hydrochloride

>  <CAS> (2,529)
1439901-97-9

>  <URL> (2,529)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

$$$$
Salermide.cdx
csChFnd80/07292114242D

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>  <Formula> (2,530)
C26H22N2O2

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>  <Cat> (2,530)
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N/A

>  <Target> (2,530)
Sirtuin

>  <Form> (2,530)
Free Base

>  <CAS> (2,530)
1105698-15-4

>  <URL> (2,530)
http://www.selleckchem.com/products/salermide.html

$$$$
CP21R7 (CP21).cdx
csChFnd80/07292114242D

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Wnt/beta-catenin

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Free Base

>  <CAS> (2,531)
125314-13-8

>  <URL> (2,531)
http://www.selleckchem.com/products/cp21r7-cp21.html

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Lificiguat(YC-1)

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N/A

>  <Target> (2,532)
HIF

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Free Base

>  <CAS> (2,532)
170632-47-0

>  <URL> (2,532)
http://www.selleckchem.com/products/lificiguat-yc-1.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/07292114242D

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C15H18O2

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Atractylenolide I

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N/A

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Immunology & Inflammation related

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Free Base

>  <CAS> (2,533)
73069-13-3
73069-13-3

>  <URL> (2,533)
http://www.selleckchem.com/products/atractylenolide-i.html

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ABBV-075 (Mivebresib)

>  <Synonyms> (2,534)
N/A

>  <Target> (2,534)
Epigenetic Reader Domain

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Free Base

>  <CAS> (2,534)
1445993-26-9

>  <URL> (2,534)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

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>  <Formula> (2,535)
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Citarinostat (ACY-241)

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HDAC-IN-2

>  <Target> (2,535)
HDAC

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Free Base

>  <CAS> (2,535)
1316215-12-9

>  <URL> (2,535)
http://www.selleckchem.com/products/citarinostat-acy-241.html

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443.45464

>  <Cat> (2,540)
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>  <Name> (2,540)
MK-8617

>  <Synonyms> (2,540)
N/A

>  <Target> (2,540)
HIF

>  <Form> (2,540)
Free Base

>  <CAS> (2,540)
1187990-87-9
1187990-87-9
1187990-87-9

>  <URL> (2,540)
http://www.selleckchem.com/products/mk-8617.html

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,541)
3400

>  <Formula> (2,541)
C26H31ClN6O2

>  <MolWeight> (2,541)
495.01634

>  <Cat> (2,541)
S7824

>  <Name> (2,541)
Nazartinib (EGF816, NVS-816)

>  <Synonyms> (2,541)
N/A

>  <Target> (2,541)
EGFR

>  <Form> (2,541)
Free Base

>  <CAS> (2,541)
1508250-71-2

>  <URL> (2,541)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
B02.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,542)
3401

>  <Formula> (2,542)
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>  <MolWeight> (2,542)
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>  <Cat> (2,542)
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>  <Name> (2,542)
B02

>  <Synonyms> (2,542)
N/A

>  <Target> (2,542)
DNA/RNA Synthesis

>  <Form> (2,542)
Free Base

>  <CAS> (2,542)
1290541-46-6

>  <URL> (2,542)
http://www.selleckchem.com/products/b02.html

$$$$
OTS964.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,543)
3402

>  <Formula> (2,543)
C23H26Cl2N2O2S

>  <MolWeight> (2,543)
465.43574

>  <Cat> (2,543)
S7648

>  <Name> (2,543)
OTS964

>  <Synonyms> (2,543)
N/A

>  <Target> (2,543)
Others

>  <Form> (2,543)
dihydrochloride

>  <CAS> (2,543)
1338545-07-5(HCl salt)

>  <URL> (2,543)
http://www.selleckchem.com/products/ots964.html

$$$$
PD-166866.cdx
csChFnd80/07292114242D

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FGFR

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192705-79-6

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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> (2,545)
413611-93-5

>  <URL> (2,545)
http://www.selleckchem.com/products/10074-g5.html

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FGFR

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>  <CAS> (2,546)
1707289-21-1

>  <URL> (2,546)
http://www.selleckchem.com/products/blu-554.html

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>  <CAS> (2,547)
664969-54-4

>  <URL> (2,547)
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1262417-51-5

>  <URL> (2,548)
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97322-87-7

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1910124-24-1

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FAK

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1224887-10-8

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http://www.selleckchem.com/products/gsk2256098.html

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SRT3025 HCl

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Sirtuin activator

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hydrochloride

>  <CAS> (2,553)
2070015-26-6

>  <URL> (2,553)
http://www.selleckchem.com/products/srt3025.html

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EED226

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Epigenetic Reader Domain

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2083627-02-3

>  <URL> (2,554)
http://www.selleckchem.com/products/eed226.html

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Syk

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1194961-19-7 (free base)

>  <URL> (2,555)
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$$$$
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Histone Methyltransferase

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trihydrochloride

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1392399-03-9

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PLK

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1338806-73-7

>  <URL> (2,557)
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1799753-84-6

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1943733-16-1

>  <URL> (2,559)
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DAPTA

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D-Ala-peptide T-amide, peptide T

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gp120 Bal-CCR5,CM235-CCR5

>  <Form> (2,560)
free base

>  <CAS> (2,560)
106362-34-9

>  <URL> (2,560)
http://www.selleckchem.com/products/dapta.html

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VLX1570

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DUB

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free base

>  <CAS> (2,561)
1431280-51-1

>  <URL> (2,561)
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XPO1

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1642300-52-4

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cIAP, XIAP,  cIAP2

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free base

>  <CAS> (2,565)
1258392-53-8

>  <URL> (2,565)
http://www.selleckchem.com/products/azd5582.html

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>  <Formula> (2,566)
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N/A

>  <Target> (2,566)
PKD1,PKD3,PKD2

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dihydrochloride 

>  <CAS> (2,566)
1883545-60-5

>  <URL> (2,566)
http://www.selleckchem.com/products/crt0066101.html

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>  <Formula> (2,567)
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>  <Cat> (2,567)
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>  <Name> (2,567)
LTURM34

>  <Synonyms> (2,567)
N/A

>  <Target> (2,567)
DNA-PK

>  <Form> (2,567)
free base

>  <CAS> (2,567)
1879887-96-3

>  <URL> (2,567)
http://www.selleckchem.com/products/lturm34.html

$$$$
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>  <Formula> (2,568)
C17H17F2N5O3S

>  <MolWeight> (2,568)
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>  <Cat> (2,568)
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>  <Name> (2,568)
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>  <Synonyms> (2,568)
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>  <Target> (2,568)
BACE2 ,BACE1

>  <Form> (2,568)
free base

>  <CAS> (2,568)
1286770-55-5

>  <URL> (2,568)
http://www.selleckchem.com/products/verubecestat.html

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>  <Synonyms> (2,569)
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SUV420H1,SUV420H2

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free base

>  <CAS> (2,569)
1982372-88-2

>  <URL> (2,569)
http://www.selleckchem.com/products/a-196.html

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>  <Name> (2,570)
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>  <Synonyms> (2,570)
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>  <Target> (2,570)
Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

>  <Form> (2,570)
free base

>  <CAS> (2,570)
1384071-99-1

>  <URL> (2,570)
http://www.selleckchem.com/products/ad80.html

$$$$
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>  <Formula> (2,571)
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>  <MolWeight> (2,571)
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>  <Cat> (2,571)
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>  <Name> (2,571)
SGC2085

>  <Synonyms> (2,571)
N/A

>  <Target> (2,571)
CARM1

>  <Form> (2,571)
free base

>  <CAS> (2,571)
1821908-48-8

>  <URL> (2,571)
http://www.selleckchem.com/products/sgc2085.html

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1437321-24-8

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1282514-88-8

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1366002-50-7

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>  <Target> (2,576)
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>  <Form> (2,576)
free base

>  <CAS> (2,576)
1314891-22-9

>  <URL> (2,576)
http://www.selleckchem.com/products/tmp195.html

$$$$
MSC2530818.cdx
csChFnd80/07292114242D

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>  <Formula> (2,577)
C18H17ClN4O

>  <MolWeight> (2,577)
340.80678

>  <Cat> (2,577)
S8387

>  <Name> (2,577)
MSC2530818

>  <Synonyms> (2,577)
N/A

>  <Target> (2,577)
CDK8

>  <Form> (2,577)
free base

>  <CAS> (2,577)
1883423-59-3

>  <URL> (2,577)
http://www.selleckchem.com/products/msc2530818.html

$$$$
Sitravatinib (MGCD516 ).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,578)
3443

>  <Formula> (2,578)
C33H29F2N5O4S

>  <MolWeight> (2,578)
629.6762664

>  <Cat> (2,578)
S8573

>  <Name> (2,578)
Sitravatinib (MGCD516)

>  <Synonyms> (2,578)
MG-516

>  <Target> (2,578)
DDR2,EPHA3,Axl,Mer,FLT4,KDR,NTRK1,FLT1,etc

>  <Form> (2,578)
free base

>  <CAS> (2,578)
1123837-84-2

>  <URL> (2,578)
http://www.selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,579)
3444

>  <Formula> (2,579)
C22H39ClN2O6S

>  <MolWeight> (2,579)
495.07286

>  <Cat> (2,579)
S8594

>  <Name> (2,579)
Tirofiban Hydrochloride

>  <Synonyms> (2,579)
MK-383 Hydrochloride

>  <Target> (2,579)
GPIIb/IIIa

>  <Form> (2,579)
hydrochloride hydrate

>  <CAS> (2,579)
150915-40-5

>  <URL> (2,579)
http://www.selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
3BDO.cdx
csChFnd80/07292114242D

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S8317

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3BDO

>  <Synonyms> (2,580)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (2,580)
FKBP1A

>  <Form> (2,580)
free base

>  <CAS> (2,580)
890405-51-3

>  <URL> (2,580)
http://www.selleckchem.com/products/3bdo.html

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TPX-0005.cdx
csChFnd80/07292114242D

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>  <Formula> (2,581)
C18H18FN5O2

>  <MolWeight> (2,581)
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>  <Cat> (2,581)
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>  <Name> (2,581)
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>  <Synonyms> (2,581)
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>  <Target> (2,581)
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>  <Form> (2,581)
free base

>  <CAS> (2,581)
no

>  <URL> (2,581)
http://www.selleckchem.com/products/tpx-0005.html

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>  <Formula> (2,582)
C31H33N5O2S

>  <MolWeight> (2,582)
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>  <Cat> (2,582)
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>  <Name> (2,582)
Amcasertib (BBI503)

>  <Synonyms> (2,582)
N/A

>  <Target> (2,582)
Nanog

>  <Form> (2,582)
free base

>  <CAS> (2,582)
1129403-56-0

>  <URL> (2,582)
http://www.selleckchem.com/products/amcasertib-bbi503.html

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SF2523.cdx
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>  <Mol_ID> (2,583)
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>  <Formula> (2,583)
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>  <MolWeight> (2,583)
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>  <Target> (2,583)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

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free base

>  <CAS> (2,583)
1174428-47-7

>  <URL> (2,583)
http://www.selleckchem.com/products/sf2523.html

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free base

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262438-43-7

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Autophagy

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1391426-24-6

>  <URL> (2,589)
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1426138-42-2

>  <URL> (2,590)
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hSGLT2

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1201913-82-7

>  <URL> (2,591)
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$$$$
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RIP3K

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1346546-69-7

>  <URL> (2,592)
http://www.selleckchem.com/products/GSK872-GSK2399872A.html

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Serabelisib (INK-1117,MLN-1117,TAK-117)

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N/A

>  <Target> (2,593)
PI3K¦Á 

>  <Form> (2,593)
Free base

>  <CAS> (2,593)
1268454-23-4

>  <URL> (2,593)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA).cdx
csChFnd80/07292114242D

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¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA)

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N/A

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MCT

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free base

>  <CAS> (2,594)
28166-41-8

>  <URL> (2,594)
http://www.selleckchem.com/products/alpha-cyano-4-hydroxycinnamic-acid-alpha-chca.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/07292114242D

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bichloroacetic acid, BCA

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PDK

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sodium salt

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2156-56-1

>  <URL> (2,595)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
TSR-011 (Belizatinib).cdx
csChFnd80/07292114242D

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>  <Formula> (2,596)
C33H44FN5O3

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N/A

>  <Target> (2,596)
ALK,TRK

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free base

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1357920-84-3

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http://www.selleckchem.com/products/tsr-011-belizatinib.html

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HJC0152.cdx
csChFnd80/07292114242D

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STAT3

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1420290-99-8

>  <URL> (2,597)
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Autophinib.cdx
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N/A

>  <Target> (2,598)
autophagy

>  <Form> (2,598)
free base

>  <CAS> (2,598)
1644443-47-9

>  <URL> (2,598)
http://www.selleckchem.com/products/autophinib.html

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>  <Target> (2,599)
HIF-1¦Á

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free base

>  <CAS> (2,599)
934593-90-5

>  <URL> (2,599)
http://www.selleckchem.com/products/lw-6.html

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free base

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1802929-43-6

>  <URL> (2,600)
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IDH1,IDH2 

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free base

>  <CAS> (2,601)
1644545-52-7

>  <URL> (2,601)
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>  <Synonyms> (2,602)
N/A

>  <Target> (2,602)
LRRK2

>  <Form> (2,602)
Free Base

>  <CAS> (2,602)
1191911-26-8

>  <URL> (2,602)
http://www.selleck.cn/products/czc-25146.html

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S 38093.cdx
csChFnd80/07292114242D

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3474

>  <Formula> (2,603)
C17H24N2O2

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>  <Cat> (2,603)
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>  <Name> (2,603)
S 38093

>  <Synonyms> (2,603)
N/A

>  <Target> (2,603)
human H3 receptor,mouse H3 receptor,rat H3 r

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free base

>  <CAS> (2,603)
862896-30-8

>  <URL> (2,603)
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$$$$
Gilteritinib (ASP2215).cdx
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>  <Synonyms> (2,604)
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>  <Target> (2,604)
FLT3,Axl 

>  <Form> (2,604)
free base

>  <CAS> (2,604)
1254053-43-4

>  <URL> (2,604)
http://www.selleckchem.com/products/gilteritinib-asp2215.html

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>  <Target> (2,610)
Autophagy

>  <Form> (2,610)
free base

>  <CAS> (2,610)
1859141-26-6

>  <URL> (2,610)
http://www.selleckchem.com/products/roc-325.html

$$$$
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csChFnd80/07292114242D

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S8632

>  <Name> (2,611)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (2,611)
N/A

>  <Target> (2,611)
Chk2

>  <Form> (2,611)
free base

>  <CAS> (2,611)
516480-79-8

>  <URL> (2,611)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
LY3214996.cdx
csChFnd80/07292114242D

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LY3214996

>  <Synonyms> (2,612)
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ERK1,ERK2

>  <Form> (2,612)
free base

>  <CAS> (2,612)
1951483-29-6

>  <URL> (2,612)
http://www.selleckchem.com/products/ly3214996.html

$$$$
CPI-444.cdx
csChFnd80/07292114242D

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>  <Cat> (2,613)
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>  <Synonyms> (2,613)
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>  <Target> (2,613)
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>  <Form> (2,613)
free base

>  <CAS> (2,613)
443103-97-7

>  <URL> (2,613)
http://www.selleckchem.com/products/a2ar-antagonist-1.html

$$$$
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M  END
>  <Mol_ID> (2,614)
3490

>  <Formula> (2,614)
C20H18N4O2S2

>  <MolWeight> (2,614)
410.51252

>  <Cat> (2,614)
S8588

>  <Name> (2,614)
ACSS2 inhibitor

>  <Synonyms> (2,614)
N/A

>  <Target> (2,614)
ACSS2

>  <Form> (2,614)
free base

>  <CAS> (2,614)
508186-14-9

>  <URL> (2,614)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
PF-06409577.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,615)
3492

>  <Formula> (2,615)
C19H16ClNO3

>  <MolWeight> (2,615)
341.78824

>  <Cat> (2,615)
S8335

>  <Name> (2,615)
PF-06409577

>  <Synonyms> (2,615)
N/A

>  <Target> (2,615)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (2,615)
free base

>  <CAS> (2,615)
1467057-23-3

>  <URL> (2,615)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
CCG-203971.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,616)
3493

>  <Formula> (2,616)
C23H21ClN2O3

>  <MolWeight> (2,616)
408.87744

>  <Cat> (2,616)
S8469

>  <Name> (2,616)
CCG-203971

>  <Synonyms> (2,616)
N/A

>  <Target> (2,616)
SRE.L

>  <Form> (2,616)
free base

>  <CAS> (2,616)
1443437-74-8

>  <URL> (2,616)
http://www.selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,617)
3494

>  <Formula> (2,617)
C14H21NO3S

>  <MolWeight> (2,617)
283.38644

>  <Cat> (2,617)
S8640

>  <Name> (2,617)
Reparixin (Repertaxin)

>  <Synonyms> (2,617)
N/A

>  <Target> (2,617)
CXCR1,CXCR2,CXCL8

>  <Form> (2,617)
free base

>  <CAS> (2,617)
266359-83-5

>  <URL> (2,617)
http://www.selleckchem.com/products/reparixin-repertaxin.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,618)
3495

>  <Formula> (2,618)
C18H19NO2S2

>  <MolWeight> (2,618)
345.47896

>  <Cat> (2,618)
S8616

>  <Name> (2,618)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (2,618)
N/A

>  <Target> (2,618)
PKM2

>  <Form> (2,618)
free base

>  <CAS> (2,618)
94164-88-2

>  <URL> (2,618)
http://www.selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
S3667 Imipenem.cdx
csChFnd80/07292114242D

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  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (2,619)
3498

>  <Formula> (2,619)
C12H19N3O5S

>  <MolWeight> (2,619)
317.36136

>  <Cat> (2,619)
S3667

>  <Name> (2,619)
Imipenem

>  <Synonyms> (2,619)
N/A

>  <Target> (2,619)
AmpC ¦Â-lactamase

>  <Form> (2,619)
hydrate

>  <CAS> (2,619)
74431-23-5

>  <URL> (2,619)
http://www.selleckchem.com/products/imipenem.html

$$$$
MKC-3946.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,620)
3499

>  <Formula> (2,620)
C21H20N2O3S

>  <MolWeight> (2,620)
380.4601

>  <Cat> (2,620)
S8286

>  <Name> (2,620)
MKC-3946

>  <Synonyms> (2,620)
N/A

>  <Target> (2,620)
IRE1¦Á endoribonuclease

>  <Form> (2,620)
free base

>  <CAS> (2,620)
1093119-54-0

>  <URL> (2,620)
http://www.selleckchem.com/products/mkc-3946.html

$$$$
S3649 Ceftazidime.cdx
csChFnd80/07292114242D

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 29 30  1  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
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 31 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,621)
3500

>  <Formula> (2,621)
C22H22N6O7S2

>  <MolWeight> (2,621)
546.57608

>  <Cat> (2,621)
S3649

>  <Name> (2,621)
Ceftazidime

>  <Synonyms> (2,621)
N/A

>  <Target> (2,621)
Antifection

>  <Form> (2,621)
inner salt

>  <CAS> (2,621)
72558-82-8

>  <URL> (2,621)
http://www.selleckchem.com/products/ceftazidime.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/07292114242D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,622)
3501

>  <Formula> (2,622)
C19H23Cl2N5O2

>  <MolWeight> (2,622)
424.32422

>  <Cat> (2,622)
S3662

>  <Name> (2,622)
Pirenzepine dihydrochloride

>  <Synonyms> (2,622)
N/A

>  <Target> (2,622)
AChR

>  <Form> (2,622)
dihydrochloride

>  <CAS> (2,622)
29868-97-1

>  <URL> (2,622)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

$$$$
S3669 Carmustine.cdx
csChFnd80/07292114242D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,623)
3502

>  <Formula> (2,623)
C5H9Cl2N3O2

>  <MolWeight> (2,623)
214.04986

>  <Cat> (2,623)
S3669

>  <Name> (2,623)
Carmustine

>  <Synonyms> (2,623)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (2,623)
Others

>  <Form> (2,623)
free base

>  <CAS> (2,623)
154-93-8

>  <URL> (2,623)
http://www.selleckchem.com/products/carmustine.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,624)
3505

>  <Formula> (2,624)
C12H8ClI

>  <MolWeight> (2,624)
314.54939

>  <Cat> (2,624)
S8639

>  <Name> (2,624)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (2,624)
N/A

>  <Target> (2,624)
NADPH oxidase

>  <Form> (2,624)
chloride

>  <CAS> (2,624)
4673-26-1

>  <URL> (2,624)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
LYN-1604.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,625)
3506

>  <Formula> (2,625)
C33H45Cl4N3O2

>  <MolWeight> (2,625)
657.5413

>  <Cat> (2,625)
S8597

>  <Name> (2,625)
LYN-1604

>  <Synonyms> (2,625)
N/A

>  <Target> (2,625)
ULK1

>  <Form> (2,625)
dihydrochloride

>  <CAS> (2,625)
2088939-99-3(free base)

>  <URL> (2,625)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,626)
3507

>  <Formula> (2,626)
C24H25FN6O2

>  <MolWeight> (2,626)
448.4927032

>  <Cat> (2,626)
S8644

>  <Name> (2,626)
GNF-6231

>  <Synonyms> (2,626)
N/A

>  <Target> (2,626)
Porcupine

>  <Form> (2,626)
free base

>  <CAS> (2,626)
1243245-18-2

>  <URL> (2,626)
http://www.selleckchem.com/products/gnf-6231.html

$$$$
ACY-738.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,627)
3508

>  <Formula> (2,627)
C14H14N4O2

>  <MolWeight> (2,627)
270.28656

>  <Cat> (2,627)
S8648

>  <Name> (2,627)
ACY-738

>  <Synonyms> (2,627)
N/A

>  <Target> (2,627)
HDAC6

>  <Form> (2,627)
free base

>  <CAS> (2,627)
1375465-91-0

>  <URL> (2,627)
http://www.selleckchem.com/products/acy-738.html

$$$$
S3715 Boldenone Undecylenate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,633)
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>  <Formula> (2,633)
C24H32N6O3

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>  <Cat> (2,633)
S8664

>  <Name> (2,633)
GSK3326595 (EPZ015938)

>  <Synonyms> (2,633)
N/A

>  <Target> (2,633)
PRMT5

>  <Form> (2,633)
free base

>  <CAS> (2,633)
1616392-22-3

>  <URL> (2,633)
http://www.selleckchem.com/products/gsk3326595-epz015938.html

$$$$
S3614 Lupeol.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,634)
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>  <Formula> (2,634)
C30H50O

>  <MolWeight> (2,634)
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>  <Cat> (2,634)
S3614

>  <Name> (2,634)
Lupeol

>  <Synonyms> (2,634)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (2,634)
Others

>  <Form> (2,634)
free base

>  <CAS> (2,634)
545-47-1

>  <URL> (2,634)
http://www.selleckchem.com/products/lupeol.html

$$$$
Adenosine Dialdehyde (ADOX).cdx
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>  <Mol_ID> (2,635)
3522

>  <Formula> (2,635)
C10H11N5O4

>  <MolWeight> (2,635)
265.22544

>  <Cat> (2,635)
S8608

>  <Name> (2,635)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (2,635)
N/A

>  <Target> (2,635)
AdoHcy hydrolase

>  <Form> (2,635)
free base

>  <CAS> (2,635)
34240-05-6

>  <URL> (2,635)
http://www.selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
iCRT3.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,636)
3523

>  <Formula> (2,636)
C23H26N2O2S

>  <MolWeight> (2,636)
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>  <Cat> (2,636)
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>  <Name> (2,636)
iCRT3

>  <Synonyms> (2,636)
N/A

>  <Target> (2,636)
Wnt/¦Â-catenin

>  <Form> (2,636)
free base

>  <CAS> (2,636)
901751-47-1

>  <URL> (2,636)
http://www.selleckchem.com/products/icrt3.html

$$$$
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M  END
>  <Mol_ID> (2,641)
3533

>  <Formula> (2,641)
C31H52O3

>  <MolWeight> (2,641)
472.74278

>  <Cat> (2,641)
S3681

>  <Name> (2,641)
Vitamin E Acetate

>  <Synonyms> (2,641)
Tocopherol acetate

>  <Target> (2,641)
Others

>  <Form> (2,641)
free base

>  <CAS> (2,641)
58-95-7

>  <URL> (2,641)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S3861 Sodium Demethylcantharidate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,642)
3538

>  <Formula> (2,642)
C8H9NaO5

>  <MolWeight> (2,642)
208.14383

>  <Cat> (2,642)
S3861

>  <Name> (2,642)
Sodium Demethylcantharidate

>  <Synonyms> (2,642)
Sodium norcantharidin

>  <Target> (2,642)
Others

>  <Form> (2,642)
sodium salt

>  <CAS> (2,642)
13114-29-9

>  <URL> (2,642)
http://www.selleckchem.com/products/sodium-demethylcantharidate.html

$$$$
S5144 Neferine.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,643)
3541

>  <Formula> (2,643)
C38H44N2O6

>  <MolWeight> (2,643)
624.76576

>  <Cat> (2,643)
S5144

>  <Name> (2,643)
Neferine

>  <Synonyms> (2,643)
(R)-1,2-Dimethoxyaporphine

>  <Target> (2,643)
Others

>  <Form> (2,643)
free base

>  <CAS> (2,643)
2292-16-2

>  <URL> (2,643)
http://www.selleckchem.com/products/neferine.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,644)
3543

>  <Formula> (2,644)
C34H34N4O4

>  <MolWeight> (2,644)
562.65816

>  <Cat> (2,644)
S5145

>  <Name> (2,644)
Protoporphyrin IX

>  <Synonyms> (2,644)
PPIX

>  <Target> (2,644)
Others

>  <Form> (2,644)
free base

>  <CAS> (2,644)
553-12-8

>  <URL> (2,644)
http://www.selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,645)
3544

>  <Formula> (2,645)
C16H20N2O4S2

>  <MolWeight> (2,645)
368.471

>  <Cat> (2,645)
S5141

>  <Name> (2,645)
Pyrithioxin

>  <Synonyms> (2,645)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (2,645)
Others

>  <Form> (2,645)
free base

>  <CAS> (2,645)
1098-97-1

>  <URL> (2,645)
http://www.selleckchem.com/products/pyrithioxin.html

$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,646)
3546

>  <Formula> (2,646)
C14H8O4

>  <MolWeight> (2,646)
240.21092

>  <Cat> (2,646)
S5169

>  <Name> (2,646)
2,6-Dihydroxyanthraquinone

>  <Synonyms> (2,646)
Anthraflavic acid, Anthraflavin

>  <Target> (2,646)
Others

>  <Form> (2,646)
free base

>  <CAS> (2,646)
84-60-6

>  <URL> (2,646)
http://www.selleckchem.com/products/2-6-dihydroxyanthraquinone.html

$$$$
Takinib.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,647)
3547

>  <Formula> (2,647)
C18H18N4O2

>  <MolWeight> (2,647)
322.36112

>  <Cat> (2,647)
S8663

>  <Name> (2,647)
Takinib

>  <Synonyms> (2,647)
EDHS-206

>  <Target> (2,647)
TAK1,IRAK4,IRAK1

>  <Form> (2,647)
free base

>  <CAS> (2,647)
1111556-37-6

>  <URL> (2,647)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,648)
3548

>  <Formula> (2,648)
C23H27N3O5S2

>  <MolWeight> (2,648)
489.60758

>  <Cat> (2,648)
S8661

>  <Name> (2,648)
CA3

>  <Synonyms> (2,648)
N/A

>  <Target> (2,648)
YAP/TEAD interaction

>  <Form> (2,648)
free base

>  <CAS> (2,648)
300802-28-2

>  <URL> (2,648)
http://www.selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,649)
3549

>  <Formula> (2,649)
C19H12F5N5

>  <MolWeight> (2,649)
405.324096

>  <Cat> (2,649)
S8662

>  <Name> (2,649)
PTC-028

>  <Synonyms> (2,649)
N/A

>  <Target> (2,649)
BMI-1

>  <Form> (2,649)
free base

>  <CAS> (2,649)
1782970-28-8

>  <URL> (2,649)
http://www.selleckchem.com/products/ptc-028.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,650)
3551

>  <Formula> (2,650)
C3H9NO3S

>  <MolWeight> (2,650)
139.17346

>  <Cat> (2,650)
S5131

>  <Name> (2,650)
Homotaurine

>  <Synonyms> (2,650)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (2,650)
GABA receptor

>  <Form> (2,650)
free base

>  <CAS> (2,650)
3687-18-1

>  <URL> (2,650)
http://www.selleckchem.com/products/homotaurine.html

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/07292114242D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    7.3191    3.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8888    3.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0831    1.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3401    5.0074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6321    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    2.9262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8888    5.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321    5.4683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1179    5.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4657    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    4.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4654    3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371    6.7042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1179    7.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4548    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    7.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8528    8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496    8.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688    9.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    7.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932   10.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5263   11.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   11.8374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3130   11.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9720   13.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0419   10.4964    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9504    4.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309    2.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    2.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7608    3.3119    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   17.2400   10.5307    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.0321    5.4683    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 36  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 37  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 38  1  6  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
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 39  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 11 42  1  6  0  0  0
A   40
?xH2O?
M  END
>  <Mol_ID> (2,651)
3552

>  <Formula> (2,651)
C26H44NNaO7RS

>  <MolWeight> (2,651)
537.68483

>  <Cat> (2,651)
S5130

>  <Name> (2,651)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (2,651)
Sodium taurocholate hydrate

>  <Target> (2,651)
Others

>  <Form> (2,651)
sodium salt, hydrate

>  <CAS> (2,651)
345909-26-4

>  <URL> (2,651)
http://www.selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/07292114242D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    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    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
    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    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
    0.0798    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    3.3771    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
    9.6995    2.1000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  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  7  2  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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,652)
3554

>  <Formula> (2,652)
C29H35N7O

>  <MolWeight> (2,652)
497.6345

>  <Cat> (2,652)
S8557

>  <Name> (2,652)
IDO inhibitor 1

>  <Synonyms> (2,652)
N/A

>  <Target> (2,652)
IDO

>  <Form> (2,652)
free base

>  <CAS> (2,652)
1668565-74-9

>  <URL> (2,652)
http://www.selleckchem.com/products/mucic-acid.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/07292114242D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   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
    8.4871    1.4000    0.0000 O   0  0  0  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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,653)
3555

>  <Formula> (2,653)
C6H11NO2S

>  <MolWeight> (2,653)
161.22204

>  <Cat> (2,653)
S4791

>  <Name> (2,653)
S-allyl-L-cysteine

>  <Synonyms> (2,653)
S-Allylcysteine

>  <Target> (2,653)
Others

>  <Form> (2,653)
free base

>  <CAS> (2,653)
21593-77-1

>  <URL> (2,653)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/07292114242D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4641    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    4.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8092    3.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    5.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    4.4431    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  1  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,654)
3558

>  <Formula> (2,654)
C6H7NaO6

>  <MolWeight> (2,654)
198.10595

>  <Cat> (2,654)
S5133

>  <Name> (2,654)
Sodium erythorbate

>  <Synonyms> (2,654)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N

>  <Target> (2,654)
Others

>  <Form> (2,654)
sodium salt

>  <CAS> (2,654)
6381-77-7

>  <URL> (2,654)
http://www.selleckchem.com/products/sodium-erythorbate.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/07292114242D

 36 37  0  0  0  0  0  0  0  0999 V2000
   17.6717    1.7626    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.6577    7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3408    0.0511    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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  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,655)
3559

>  <Formula> (2,655)
C20H21CaN7O7

>  <MolWeight> (2,655)
511.50144

>  <Cat> (2,655)
S5136

>  <Name> (2,655)
Calcium folinate

>  <Synonyms> (2,655)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (2,655)
Others

>  <Form> (2,655)
calcium salt

>  <CAS> (2,655)
1492-18-8

>  <URL> (2,655)
http://www.selleckchem.com/products/calcium-folinate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/07292114242D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,656)
3560

>  <Formula> (2,656)
C4H9NO2S

>  <MolWeight> (2,656)
135.18476

>  <Cat> (2,656)
S4786

>  <Name> (2,656)
S-Methyl-L-cysteine

>  <Synonyms> (2,656)
 S-Methylcysteine

>  <Target> (2,656)
Others

>  <Form> (2,656)
free base

>  <CAS> (2,656)
1187-84-4

>  <URL> (2,656)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
LLY-283.cdx
csChFnd80/07292114242D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5072    9.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    7.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7196   10.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   10.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    9.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    8.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    6.8325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 22 17  1  0  0  0  0
 13 23  1  6  0  0  0
 14 24  1  6  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,657)
3563

>  <Formula> (2,657)
C17H18N4O4

>  <MolWeight> (2,657)
342.34922

>  <Cat> (2,657)
S8479

>  <Name> (2,657)
LLY-283

>  <Synonyms> (2,657)
N/A

>  <Target> (2,657)
PRMT5

>  <Form> (2,657)
free base

>  <CAS> (2,657)
2040291-27-6

>  <URL> (2,657)
http://www.selleckchem.com/products/lly-283.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/07292114242D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
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 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
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  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 19 24  1  6  0  0  0
 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (2,658)
3573

>  <Formula> (2,658)
C22H20N2O4

>  <MolWeight> (2,658)
376.4052

>  <Cat> (2,658)
S5111

>  <Name> (2,658)
7-Ethylcamptothecin

>  <Synonyms> (2,658)
N/A

>  <Target> (2,658)
Others

>  <Form> (2,658)
free base

>  <CAS> (2,658)
78287-27-1

>  <URL> (2,658)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/07292114242D

 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
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    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  9 13  1  0  0  0  0
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 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,659)
3580

>  <Formula> (2,659)
C10H12O5

>  <MolWeight> (2,659)
212.19928

>  <Cat> (2,659)
S5113

>  <Name> (2,659)
Propyl gallate

>  <Synonyms> (2,659)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (2,659)
Others

>  <Form> (2,659)
free base

>  <CAS> (2,659)
121-79-9

>  <URL> (2,659)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5163 7-Methoxycoumarin.cdx
csChFnd80/07292114242D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,660)
3583

>  <Formula> (2,660)
C10H8O3

>  <MolWeight> (2,660)
176.16872

>  <Cat> (2,660)
S5163

>  <Name> (2,660)
7-Methoxycoumarin

>  <Synonyms> (2,660)
Herniarin, Herniarine

>  <Target> (2,660)
Others

>  <Form> (2,660)
free base

>  <CAS> (2,660)
531-59-9

>  <URL> (2,660)
http://www.selleckchem.com/products/7-methoxycoumarin.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/07292114242D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (2,661)
3586

>  <Formula> (2,661)
C20H30O2

>  <MolWeight> (2,661)
302.451

>  <Cat> (2,661)
S5122

>  <Name> (2,661)
Abietic Acid

>  <Synonyms> (2,661)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (2,661)
PPAR¦Ã,5-lipoxygenase

>  <Form> (2,661)
free base

>  <CAS> (2,661)
514-10-3

>  <URL> (2,661)
http://www.selleckchem.com/products/abietic-acid.html

$$$$
GO-203.cdx
csChFnd80/07292114242D

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 31 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,665)
3601

>  <Formula> (2,665)
C30H38N8O2

>  <MolWeight> (2,665)
542.67512

>  <Cat> (2,665)
S8607

>  <Name> (2,665)
JQ-EZ-05 (JQEZ5)

>  <Synonyms> (2,665)
N/A

>  <Target> (2,665)
EZH1,EZH2

>  <Form> (2,665)
free base

>  <CAS> (2,665)
1913252-04-6

>  <URL> (2,665)
http://www.selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
Stenabolic (SR9009).cdx
csChFnd80/07292114242D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.2701    7.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,666)
3602

>  <Formula> (2,666)
C20H24ClN3O4S

>  <MolWeight> (2,666)
437.94026

>  <Cat> (2,666)
S8692

>  <Name> (2,666)
Stenabolic (SR9009)

>  <Synonyms> (2,666)
N/A

>  <Target> (2,666)
REV-ERB-¦Á,REV-ERB-¦Â

>  <Form> (2,666)
free base

>  <CAS> (2,666)
1379686-30-2

>  <URL> (2,666)
http://www.selleckchem.com/products/stenabolic-sr9009.html

$$$$
S5033 Terconazole.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,667)
3603

>  <Formula> (2,667)
C26H31Cl2N5O3

>  <MolWeight> (2,667)
532.46204

>  <Cat> (2,667)
S5033

>  <Name> (2,667)
Terconazole

>  <Synonyms> (2,667)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol 

>  <Target> (2,667)
Anti-infection

>  <Form> (2,667)
free base

>  <CAS> (2,667)
67915-31-5

>  <URL> (2,667)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/07292114242D

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,668)
3604

>  <Formula> (2,668)
C27H33NO10S

>  <MolWeight> (2,668)
563.61662

>  <Cat> (2,668)
S5049

>  <Name> (2,668)
Thiocolchicoside

>  <Synonyms> (2,668)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (2,668)
GABA Receptor

>  <CAS> (2,668)
602-41-5

>  <URL> (2,668)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
2-D08.cdx
csChFnd80/07292114242D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,669)
3605

>  <Formula> (2,669)
C15H10O5

>  <MolWeight> (2,669)
270.2369

>  <Cat> (2,669)
S8696

>  <Name> (2,669)
2-D08
2-D08

>  <Synonyms> (2,669)
2',3',4'-trihydroxy flavone

>  <Target> (2,669)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (2,669)
free base

>  <CAS> (2,669)
144707-18-6

>  <URL> (2,669)
http://selleckchem.com/products/2-d08.html

$$$$
SHP099.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,670)
3606

>  <Formula> (2,670)
C16H20Cl3N5

>  <MolWeight> (2,670)
388.7225

>  <Cat> (2,670)
S8278

>  <Name> (2,670)
SHP099 hydrochloride

>  <Synonyms> (2,670)
N/A

>  <Target> (2,670)
phosphatase

>  <Form> (2,670)
hydrochloride 

>  <CAS> (2,670)
1801747-42-1(free base)

>  <URL> (2,670)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,671)
3613

>  <Formula> (2,671)
C25H27N5O10

>  <MolWeight> (2,671)
557.50938

>  <Cat> (2,671)
S5059

>  <Name> (2,671)
Pixantrone Maleate

>  <Synonyms> (2,671)
BBR-2778

>  <Target> (2,671)
Topoisomerase

>  <Form> (2,671)
dimaleate

>  <CAS> (2,671)
144675-97-8

>  <URL> (2,671)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5083 Lentinan.cdx
csChFnd80/07292114242D

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 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 30 23  1  1  0  0  0
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 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  1  0  0  0
 28 36  1  1  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 32 39  1  0  0  0  0
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 34 42  1  6  0  0  0
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 38 46  1  0  0  0  0
 38 47  1  6  0  0  0
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 40 50  1  1  0  0  0
 44 51  1  1  0  0  0
 44 52  1  0  0  0  0
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 49 55  1  0  0  0  0
 56 51  1  1  0  0  0
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 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
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 58 62  1  6  0  0  0
 59 63  1  0  0  0  0
 61 64  1  1  0  0  0
 66 65  1  1  0  0  0
 66 67  1  0  0  0  0
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 67 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  6  0  0  0
 69 72  1  0  0  0  0
 69 73  1  1  0  0  0
 70 74  1  1  0  0  0
 72 75  1  6  0  0  0
 73 76  1  0  0  0  0
  8  9  1  0  0  0  0
 18 24  1  0  0  0  0
 28 34  1  0  0  0  0
 40 48  1  0  0  0  0
 46 52  1  0  0  0  0
 61 63  1  0  0  0  0
 70 72  1  0  0  0  0
 59 77  1  1  0  0  0
 77 78  1  0  0  0  0
 53 65  1  0  0  0  0
 50 79  1  0  0  0  0
A   80
n
A   81
n
M  END
>  <Mol_ID> (2,672)
3617

>  <Formula> (2,672)
C42H70O35R2

>  <MolWeight> (2,672)
1134.9842

>  <Cat> (2,672)
S5083

>  <Name> (2,672)
Lentinan

>  <Synonyms> (2,672)
A823605, Bromoduline

>  <Target> (2,672)
Immunology & Inflammation related

>  <CAS> (2,672)
37339-90-5

>  <URL> (2,672)
http://selleckchem.com/products/lentinan.html

$$$$
S5089 4-Isopropylbenzaldehyde.cdx
csChFnd80/07292114242D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2368    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    6.9990    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  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  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
M  END
>  <Mol_ID> (2,673)
3620

>  <Formula> (2,673)
C10H12O

>  <MolWeight> (2,673)
148.20168

>  <Cat> (2,673)
S5089

>  <Name> (2,673)
4-Isopropylbenzaldehyde

>  <Synonyms> (2,673)
Cuminaldehyde, Cuminic aldehyde, Cuminal

>  <Target> (2,673)
Others

>  <Form> (2,673)
free base

>  <CAS> (2,673)
122-03-2

>  <URL> (2,673)
http://selleckchem.com/products/4-isopropylbenzaldehyde.html

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/07292114242D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0624    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,674)
3622

>  <Formula> (2,674)
C12H20O2

>  <MolWeight> (2,674)
196.286

>  <Cat> (2,674)
S5091

>  <Name> (2,674)
Geranyl acetate

>  <Synonyms> (2,674)
Geraniol acetate, Geranyl ethanoate

>  <Target> (2,674)
Others

>  <Form> (2,674)
free base

>  <CAS> (2,674)
105-87-3

>  <URL> (2,674)
http://selleckchem.com/products/geranyl-acetate.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/07292114242D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    2.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    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  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 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  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,675)
3626

>  <Formula> (2,675)
C13H16N4O2

>  <MolWeight> (2,675)
260.29174

>  <Cat> (2,675)
S5200

>  <Name> (2,675)
Diaveridine

>  <Synonyms> (2,675)
AI3-23935, CCRIS-3784

>  <Target> (2,675)
DHFR

>  <Form> (2,675)
free base

>  <CAS> (2,675)
5355-16-8

>  <URL> (2,675)
http://selleckchem.com/products/diaveridine.html

$$$$
S5202 Quinocetone.cdx
csChFnd80/07292114242D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6327    4.2006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6327    1.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8434    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    5.5909    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6327    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2652    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1085    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  4  2  0  0  0  0
  9  2  1  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 20 15  2  0  0  0  0
 19 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,676)
3628

>  <Formula> (2,676)
C18H14N2O3

>  <MolWeight> (2,676)
306.31536

>  <Cat> (2,676)
S5202

>  <Name> (2,676)
Quinocetone

>  <Synonyms> (2,676)
N/A

>  <Target> (2,676)
Anti-infection

>  <Form> (2,676)
free base

>  <CAS> (2,676)
81810-66-4

>  <URL> (2,676)
http://selleckchem.com/products/quinocetone.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/07292114242D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0541    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    4.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092    0.4160    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  5 24  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (2,677)
3631

>  <Formula> (2,677)
C15H17FN4O3R

>  <MolWeight> (2,677)
320.3188832

>  <Cat> (2,677)
S5209

>  <Name> (2,677)
Enoxacin Sesquihydrate

>  <Synonyms> (2,677)
Enoxacin hydrate

>  <Target> (2,677)
Anti-infection

>  <Form> (2,677)
sesquihydrate

>  <CAS> (2,677)
84294-96-2

>  <URL> (2,677)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
S5210 Sulfamethazine Sodium Salt.cdx
csChFnd80/07292114242D

 20 21  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    3.5000    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
    2.4249    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
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    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
    1.2124    2.8000    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    5.6000    0.0000 Na  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    4.2000    0.0000 N   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
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    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  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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M  END
>  <Mol_ID> (2,678)
3632

>  <Formula> (2,678)
C12H13N4NaO2S

>  <MolWeight> (2,678)
300.31199

>  <Cat> (2,678)
S5210

>  <Name> (2,678)
Sulfamethazine Sodium Salt

>  <Synonyms> (2,678)
Sulfadimethyldiazine Sodium Salt

>  <Target> (2,678)
Anti-infection

>  <Form> (2,678)
sodium salt 

>  <CAS> (2,678)
1981-58-4

>  <URL> (2,678)
http://selleckchem.com/products/sulfamethazine-sodium-salt.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/07292114242D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,679)
3633

>  <Formula> (2,679)
C7H7NO3

>  <MolWeight> (2,679)
153.13538

>  <Cat> (2,679)
S5211

>  <Name> (2,679)
4-Aminosalicylic acid

>  <Synonyms> (2,679)
para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (2,679)
Anti-infection

>  <Form> (2,679)
free base

>  <CAS> (2,679)
65-49-6

>  <URL> (2,679)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/07292114242D

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    3.7529    0.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3785    5.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,680)
3635

>  <Formula> (2,680)
C26H23F4N9O

>  <MolWeight> (2,680)
553.5141328

>  <Cat> (2,680)
S7812

>  <Name> (2,680)
Itacitinib (INCB39110)

>  <Synonyms> (2,680)
N/A

>  <Target> (2,680)
JAK

>  <Form> (2,680)
free base

>  <CAS> (2,680)
1334298-90-6

>  <URL> (2,680)
http://selleckchem.com/produ-------------------cts/itacitinib-incb39110.html

$$$$
GDC-0810.cdx
csChFnd80/07292114242D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,681)
3636

>  <Formula> (2,681)
C26H20ClFN2O2

>  <MolWeight> (2,681)
446.9006032

>  <Cat> (2,681)
S7855

>  <Name> (2,681)
Brilanestrant (GDC-0810, ARN-810)

>  <Synonyms> (2,681)
N/A

>  <Target> (2,681)
Estrogen/progestogen Receptor

>  <Form> (2,681)
free base

>  <CAS> (2,681)
1365888-06-7

>  <URL> (2,681)
http://selleckchem.com/products/brilanestrant-gdc-0810-arn-810.html

$$$$
IWP-O1.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,682)
3638

>  <Formula> (2,682)
C26H20N6O

>  <MolWeight> (2,682)
432.4766

>  <Cat> (2,682)
S8645

>  <Name> (2,682)
IWP-O1

>  <Synonyms> (2,682)
N/A

>  <Target> (2,682)
Wnt/beta-catenin

>  <Form> (2,682)
free base

>  <CAS> (2,682)
2074607-48-8

>  <URL> (2,682)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5045 Nomilin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,683)
3641

>  <Formula> (2,683)
C28H34O9

>  <MolWeight> (2,683)
514.56416

>  <Cat> (2,683)
S5045

>  <Name> (2,683)
Nomilin

>  <Synonyms> (2,683)
N/A

>  <Target> (2,683)
Others

>  <Form> (2,683)
free base

>  <CAS> (2,683)
1063-77-0

>  <URL> (2,683)
http://selleckchem.com/products/nomilin.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,684)
3643

>  <Formula> (2,684)
C22H24ClFN4

>  <MolWeight> (2,684)
398.9041632

>  <Cat> (2,684)
S5058

>  <Name> (2,684)
Revaprazan Hydrochloride

>  <Synonyms> (2,684)
YH1885

>  <Target> (2,684)
Proton Pump

>  <CAS> (2,684)
178307-42-1

>  <URL> (2,684)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,685)
3644

>  <Formula> (2,685)
C40H52Cl2N8O6

>  <MolWeight> (2,685)
811.79688

>  <Cat> (2,685)
S5062

>  <Name> (2,685)
Daclatasvir Digydrochloride

>  <Synonyms> (2,685)
N/A

>  <Target> (2,685)
HCV Protease

>  <Form> (2,685)
dihydrochloride 

>  <CAS> (2,685)
1009119-65-6

>  <URL> (2,685)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/07292114242D

 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
    8.4871    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.0951    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
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    7.9746    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7 13  2  0  0  0  0
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  9 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 20  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
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M  END
>  <Mol_ID> (2,686)
3646

>  <Formula> (2,686)
C23H38N6O6S

>  <MolWeight> (2,686)
526.64942

>  <Cat> (2,686)
S5074

>  <Name> (2,686)
Argatroban Monohydrate

>  <Synonyms> (2,686)
Argatroban hydrate, Argipidine

>  <Target> (2,686)
Thrombin

>  <CAS> (2,686)
141396-28-3

>  <URL> (2,686)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/07292114242D

 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
   15.7617    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    3.6455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0132    0.0000    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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  1  6  2  0  0  0  0
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  1  7  1  0  0  0  0
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 24 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 21 22  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
  3 10  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,687)
3648

>  <Formula> (2,687)
C21H17ClF4N4O4

>  <MolWeight> (2,687)
500.8306928

>  <Cat> (2,687)
S5077

>  <Name> (2,687)
Regorafenib Monohydrate

>  <Synonyms> (2,687)
N/A

>  <Target> (2,687)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (2,687)
monohydrate

>  <CAS> (2,687)
1019206-88-2

>  <URL> (2,687)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/07292114242D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7918    4.2001    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
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   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
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2675    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
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  1  2  1  0  0  0  0
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  3  7  2  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,688)
3657

>  <Formula> (2,688)
C19H14ClNO4

>  <MolWeight> (2,688)
355.77176

>  <Cat> (2,688)
S5249

>  <Name> (2,688)
Coptisine chloride

>  <Synonyms> (2,688)
Q-100696, NSC-119754

>  <Target> (2,688)
Others

>  <Form> (2,688)
chloride 

>  <CAS> (2,688)
6020-18-4

>  <URL> (2,688)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
Skp2 inhibitor C1 (SKPin C1).cdx
csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9401    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255    2.3595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684    2.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    4.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    4.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    6.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0572    9.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   10.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8263    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4066    2.3775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3099    3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0520    4.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8908    3.6067    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  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 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
 13 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,689)
3665

>  <Formula> (2,689)
C18H13BrN2O4S2

>  <MolWeight> (2,689)
465.34082

>  <Cat> (2,689)
S8652

>  <Name> (2,689)
Skp2 inhibitor C1 (SKPin C1)

>  <Synonyms> (2,689)
N/A

>  <Target> (2,689)
CDK

>  <CAS> (2,689)
432001-69-9

>  <URL> (2,689)
http://selleckchem.com/products/skp2-inhibitor-c1-skpin-c1.html

$$$$
SNS-314.cdx
csChFnd80/07292114242D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.1148    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 55 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 60  2  0  0  0  0
M  END
>  <Mol_ID> (2,698)
3685

>  <Formula> (2,698)
C48H48N4O6S2

>  <MolWeight> (2,698)
841.04792

>  <Cat> (2,698)
S5018

>  <Name> (2,698)
Mebhydrolin napadisylate

>  <Synonyms> (2,698)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (2,698)
Histamine Receptor

>  <Form> (2,698)
salt

>  <CAS> (2,698)
6153-33-9

>  <URL> (2,698)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5027 Mebeverine Hydrochloride.cdx
csChFnd80/07292114242D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    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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    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    2.2024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
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 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,699)
3686

>  <Formula> (2,699)
C25H36ClNO5

>  <MolWeight> (2,699)
466.01004

>  <Cat> (2,699)
S5027

>  <Name> (2,699)
Mebeverine Hydrochloride

>  <Synonyms> (2,699)
Duspatalin Hydrochloride, Duspatal Hydrochloride, Colofac Hydrochloride

>  <Target> (2,699)
Others

>  <Form> (2,699)
hydrochloride 

>  <CAS> (2,699)
 2753-45-9

>  <URL> (2,699)
http://selleckchem.com/products/mebeverine-hydrochlo.html

$$$$
S5029 Etofylline.cdx
csChFnd80/07292114242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6381    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    3.9356    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
    2.4282    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    1.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    5.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299    6.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  6  7  2  0  0  0  0
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  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
M  END
>  <Mol_ID> (2,700)
3689

>  <Formula> (2,700)
C9H12N4O3

>  <MolWeight> (2,700)
224.21658

>  <Cat> (2,700)
S5029

>  <Name> (2,700)
Etofylline

>  <Synonyms> (2,700)
Aethophyllinum, Cordalin, Oxyphylline

>  <Target> (2,700)
Others

>  <CAS> (2,700)
 519-37-9

>  <URL> (2,700)
http://selleckchem.com/products/etofylline.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/07292114242D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2801    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,701)
3690

>  <Formula> (2,701)
C10H14O3

>  <MolWeight> (2,701)
182.21636

>  <Cat> (2,701)
S5032

>  <Name> (2,701)
Mephenesin

>  <Synonyms> (2,701)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (2,701)
NMDAR

>  <Form> (2,701)
free base

>  <CAS> (2,701)
59-47-2

>  <URL> (2,701)
http://selleckchem.com/products/mephenesin.html

$$$$
S5040 Tiamulin.cdx
csChFnd80/07292114242D

 35 37  0  0  0  0  0  0  0  0999 V2000
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 13 20  1  1  0  0  0
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 19 23  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,702)
3692

>  <Formula> (2,702)
C28H47NO4S

>  <MolWeight> (2,702)
493.74208

>  <Cat> (2,702)
S5040

>  <Name> (2,702)
Tiamulin

>  <Synonyms> (2,702)
N/A

>  <Target> (2,702)
Others

>  <Form> (2,702)
free base

>  <CAS> (2,702)
55297-95-5

>  <URL> (2,702)
http://selleckchem.com/products/tiamulin.html

$$$$
PHTPP.cdx
csChFnd80/07292114242D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,703)
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>  <Formula> (2,703)
C20H11F6N3O

>  <MolWeight> (2,703)
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>  <Cat> (2,703)
S8686

>  <Name> (2,703)
PHTPP

>  <Synonyms> (2,703)
N/A

>  <Target> (2,703)
Estrogen/progestogen Receptor

>  <Form> (2,703)
free base

>  <CAS> (2,703)
805239-56-9

>  <URL> (2,703)
http://selleckchem.com/products/phtpp.html

$$$$
RAF709.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,704)
3697

>  <Formula> (2,704)
C28H29F3N4O4

>  <MolWeight> (2,704)
542.5494696

>  <Cat> (2,704)
S8690

>  <Name> (2,704)
RAF709

>  <Synonyms> (2,704)
N/A

>  <Target> (2,704)
Raf

>  <Form> (2,704)
free base

>  <CAS> (2,704)
1628838-42-5

>  <URL> (2,704)
http://selleckchem.com/products/raf709.html

$$$$
S5082VitaminK2.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,705)
3701

>  <Formula> (2,705)
C31H40O2

>  <MolWeight> (2,705)
444.6481

>  <Cat> (2,705)
S5082

>  <Name> (2,705)
 Vitamin K2

>  <Synonyms> (2,705)
menaquinone

>  <Target> (2,705)
Vitamin

>  <Form> (2,705)
free base

>  <CAS> (2,705)
863-61-6

>  <URL> (2,705)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,706)
3703

>  <Formula> (2,706)
C20H20N8Na2O5

>  <MolWeight> (2,706)
498.40294

>  <Cat> (2,706)
S5097

>  <Name> (2,706)
Methotrexate disodium

>  <Synonyms> (2,706)
N/A

>  <Target> (2,706)
DHFR,Dehydrogenase

>  <Form> (2,706)
disodium salt

>  <CAS> (2,706)
7413-34-5

>  <URL> (2,706)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5232 Alectinib hydrochloride.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,707)
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>  <Name> (2,707)
Alectinib hydrochloride

>  <Synonyms> (2,707)
AF802 hydrochloride

>  <Target> (2,707)
ALK

>  <Form> (2,707)
hydrochloride 

>  <CAS> (2,707)
1256589-74-8

>  <URL> (2,707)
http://selleckchem.com/products/alectinib-hydrochloride.html

$$$$
S5306 Forchlorfenuron.cdx
csChFnd80/07292114242D

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>  <Formula> (2,708)
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>  <Cat> (2,708)
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>  <Name> (2,708)
 Forchlorfenuron

>  <Synonyms> (2,708)
N/A

>  <Target> (2,708)
Others

>  <Form> (2,708)
free base

>  <CAS> (2,708)
68157-60-8

>  <URL> (2,708)
http://selleckchem.com/products/forchlorfenuron.html

$$$$
Cu-CPT22.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,709)
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>  <Formula> (2,709)
C19H22O7

>  <MolWeight> (2,709)
362.37378

>  <Cat> (2,709)
S8677

>  <Name> (2,709)
Cu-CPT22

>  <Synonyms> (2,709)
N/A

>  <Target> (2,709)
TLR

>  <Form> (2,709)
free base

>  <CAS> (2,709)
1416324-85-0

>  <URL> (2,709)
http://selleckchem.com/products/cu-cpt22.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,710)
3725

>  <Formula> (2,710)
C13H18N2O6

>  <MolWeight> (2,710)
298.29182

>  <Cat> (2,710)
S5060

>  <Name> (2,710)
 Metadoxine

>  <Synonyms> (2,710)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (2,710)
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salt

>  <CAS> (2,710)
74536-44-0

>  <URL> (2,710)
http://selleckchem.com/products/metadoxine.html

$$$$
S5269 J147.cdx
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>  <Target> (2,711)
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free base

>  <CAS> (2,711)
1146963-51-0

>  <URL> (2,711)
http://selleckchem.com/products/j147.html

$$$$
S5273 Canrenone.cdx
csChFnd80/07292114242D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8113    2.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0284    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,712)
3734

>  <Formula> (2,712)
C22H28O3

>  <MolWeight> (2,712)
340.45592

>  <Cat> (2,712)
S5273

>  <Name> (2,712)
Canrenone

>  <Synonyms> (2,712)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (2,712)
Others

>  <Form> (2,712)
free base

>  <CAS> (2,712)
976-71-6

>  <URL> (2,712)
http://selleckchem.com/products/canrenone.html

$$$$
S5275 RAD140.cdx
csChFnd80/07292114242D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6702    4.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2397    2.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2015    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1633    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4167    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8474    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8090    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2015    2.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931    5.2623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8855    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237    6.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    3.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1027    5.4041    0.0000 H   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
  1 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
 20 19  1  0  0  0  0
 16 20  2  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
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  3  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  6  0  0  0
M  END
>  <Mol_ID> (2,713)
3736

>  <Formula> (2,713)
C20H16ClN5O2

>  <MolWeight> (2,713)
393.82634

>  <Cat> (2,713)
S5275

>  <Name> (2,713)
RAD140

>  <Synonyms> (2,713)
testolone

>  <Target> (2,713)
Androgen Receptor

>  <Form> (2,713)
free base

>  <CAS> (2,713)
1182367-47-0

>  <URL> (2,713)
http://selleckchem.com/products/rad140.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/07292114242D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
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 10 15  2  0  0  0  0
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 13 18  1  6  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,714)
3739

>  <Formula> (2,714)
C10H16N5O8P

>  <MolWeight> (2,714)
365.236501

>  <Cat> (2,714)
S5284

>  <Name> (2,714)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (2,714)
5'-Adenylic acid, 5'-AMP

>  <Target> (2,714)
AMPK

>  <Form> (2,714)
hydrate 

>  <CAS> (2,714)
18422-05-4

>  <URL> (2,714)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5308 7-(Diethylamino)coumarin-3-carboxylic acid.cdx
csChFnd80/07292114242D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    6.0068    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    4.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    4.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4470    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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 10 13  2  0  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
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,715)
3740

>  <Formula> (2,715)
C14H15NO4

>  <MolWeight> (2,715)
261.2732

>  <Cat> (2,715)
S5308

>  <Name> (2,715)
7-(Diethylamino)coumarin-3-carboxylic acid

>  <Synonyms> (2,715)
7-DCCA

>  <Target> (2,715)
Others

>  <Form> (2,715)
free base

>  <CAS> (2,715)
50995-74-9 

>  <URL> (2,715)
http://selleckchem.com/products/7-diethylamino-coumarin-3-carboxylic-acid.html

$$$$
S5310 4,4'-DIMETHOXYBENZIL.cdx
csChFnd80/07292114242D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8607    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6316    4.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5145    0.6904    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
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
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 11 14  1  0  0  0  0
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 13 16  2  0  0  0  0
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 15 18  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
M  END
>  <Mol_ID> (2,716)
3741

>  <Formula> (2,716)
C16H14O4

>  <MolWeight> (2,716)
270.27996

>  <Cat> (2,716)
S5310

>  <Name> (2,716)
4,4'-DIMETHOXYBENZIL

>  <Synonyms> (2,716)
p-Anisil

>  <Target> (2,716)
Others

>  <Form> (2,716)
free base

>  <CAS> (2,716)
1226-42-2

>  <URL> (2,716)
http://selleckchem.com/products/dimethoxybenzil.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/07292114242D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,717)
3743

>  <Formula> (2,717)
C13H8O4

>  <MolWeight> (2,717)
228.20022

>  <Cat> (2,717)
S5312

>  <Synonyms> (2,717)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (2,717)
Autophagy

>  <Form> (2,717)
free base

>  <CAS> (2,717)
1143-70-0

>  <URL> (2,717)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/07292114242D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,718)
3744

>  <Formula> (2,718)
C15H9NO2

>  <MolWeight> (2,718)
235.23746

>  <Cat> (2,718)
S5315

>  <Name> (2,718)
PRT4165

>  <Synonyms> (2,718)
N/A

>  <Target> (2,718)
E3 Ligase ,BMI-1

>  <Form> (2,718)
free base

>  <CAS> (2,718)
31083-55-3

>  <URL> (2,718)
http://selleckchem.com/products/prt4165.html

$$$$
S5321 Y15.cdx
csChFnd80/07292114242D

 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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,719)
3747

>  <Formula> (2,719)
C6H14Cl4N4

>  <MolWeight> (2,719)
284.01416

>  <Cat> (2,719)
S5321

>  <Name> (2,719)
Y15

>  <Synonyms> (2,719)
1,2,4,5-Benzenetetraamine tetrahydrochloride

>  <Target> (2,719)
FAK

>  <Form> (2,719)
tetrahydrochloride 

>  <CAS> (2,719)
4506-66-5

>  <URL> (2,719)
http://selleckchem.com/products/y15.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/07292114242D

 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
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,720)
3748

>  <Formula> (2,720)
C8H12BrNO3

>  <MolWeight> (2,720)
250.08978

>  <Cat> (2,720)
S5324

>  <Name> (2,720)
Oxidopamine (hydrobromide)

>  <Synonyms> (2,720)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (2,720)
Dopamine Receptor

>  <Form> (2,720)
hydrobromide 

>  <CAS> (2,720)
636-00-0

>  <URL> (2,720)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/07292114242D

 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
    2.8679    9.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    2.8229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7640    2.8229    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
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
 14 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  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,721)
3754

>  <Formula> (2,721)
C17H21N6O4P

>  <MolWeight> (2,721)
404.360201

>  <Cat> (2,721)
S5243

>  <Name> (2,721)
Ruxolitinib Phosphate

>  <Synonyms> (2,721)
INCB018424, INC424

>  <Target> (2,721)
JAK

>  <Form> (2,721)
phosphate 

>  <CAS> (2,721)
1092939-17-7

>  <URL> (2,721)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5253 Cisapride.cdx
csChFnd80/07292114242D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    4.9000    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
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Cisapride

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Kaudalit, Kinestase, Prepulsid, Presid, Pridesia, Propulsid

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5-HT Receptor

>  <CAS> (2,722)
81098-60-4

>  <URL> (2,722)
http://selleckchem.com/products/cisapride.html

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>  <Formula> (2,723)
C16H21BrN2O

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S5262

>  <Name> (2,723)
UNC-926

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N/A

>  <Target> (2,723)
Others

>  <Form> (2,723)
free base

>  <CAS> (2,723)
1184136-10-4

>  <URL> (2,723)
http://selleckchem.com/products/unc-926.html

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csChFnd80/07292114242D

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>  <Name> (2,724)
SC66

>  <Synonyms> (2,724)
N/A

>  <Target> (2,724)
Akt

>  <Form> (2,724)
free base

>  <CAS> (2,724)
871361-88-5

>  <URL> (2,724)
http://selleckchem.com/products/sc66.html

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csChFnd80/07292114242D

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>  <Formula> (2,725)
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HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (2,725)
N/A

>  <Target> (2,725)
Others

>  <CAS> (2,725)
148081-72-5

>  <URL> (2,725)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
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NU2058

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O(6)-Cyclohexylmethylguanine

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CDK

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free base

>  <CAS> (2,726)
161058-83-9

>  <URL> (2,726)
http://selleckchem.com/products/nu2058.html

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>  <Target> (2,727)
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56396-35-1

>  <URL> (2,727)
http://selleckchem.com/products/uk5099.html

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M  END
>  <Mol_ID> (2,728)
3764

>  <Formula> (2,728)
C16H12O5

>  <MolWeight> (2,728)
284.26348

>  <Cat> (2,728)
S5318

>  <Name> (2,728)
Acacetin

>  <Synonyms> (2,728)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (2,728)
Immunology & Inflammation related

>  <Form> (2,728)
free base

>  <CAS> (2,728)
480-44-4

>  <URL> (2,728)
http://selleckchem.com/products/acacetin.html

$$$$
S5490 Disopyramide.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,729)
3765

>  <Formula> (2,729)
C21H29N3O

>  <MolWeight> (2,729)
339.47446

>  <Cat> (2,729)
S5490

>  <Name> (2,729)
Disopyramide

>  <Synonyms> (2,729)
N/A

>  <Target> (2,729)
Sodium Channel

>  <CAS> (2,729)
671200

>  <URL> (2,729)
http://selleckchem.com/products/disopyramide.html

$$$$
AZD1390.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,730)
3766

>  <Formula> (2,730)
C27H32FN5O2

>  <MolWeight> (2,730)
477.5736832

>  <Cat> (2,730)
S8680

>  <Name> (2,730)
AZD1390

>  <Synonyms> (2,730)
N/A

>  <Target> (2,730)
ATM/ATR

>  <Form> (2,730)
free base

>  <CAS> (2,730)
2089288-03-7

>  <URL> (2,730)
http://selleckchem.com/products/azd1390.html

$$$$
A-804598.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,731)
3767

>  <Formula> (2,731)
C19H17N5

>  <MolWeight> (2,731)
315.37178

>  <Cat> (2,731)
S8725

>  <Name> (2,731)
A-804598

>  <Synonyms> (2,731)
N/A

>  <Target> (2,731)
P2 Receptor

>  <Form> (2,731)
free base

>  <CAS> (2,731)
 1125758-85-1

>  <URL> (2,731)
http://selleckchem.com/products/a-804598.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,732)
3768

>  <Formula> (2,732)
C22H25Cl2FN4O3

>  <MolWeight> (2,732)
483.3633032

>  <Cat> (2,732)
S5098

>  <Name> (2,732)
Gefitinib hydrochloride

>  <Synonyms> (2,732)
ZD1839 hydrochloride

>  <Target> (2,732)
EGFR

>  <Form> (2,732)
hydrochloride 

>  <CAS> (2,732)
184475-55-6

>  <URL> (2,732)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,733)
3769

>  <Formula> (2,733)
C26H33NO2

>  <MolWeight> (2,733)
391.54572

>  <Cat> (2,733)
S5233

>  <Name> (2,733)
Fenretinide

>  <Synonyms> (2,733)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (2,733)
Others

>  <Form> (2,733)
free base

>  <CAS> (2,733)
65646-68-6

>  <URL> (2,733)
http://selleckchem.com/products/fenretinide.html

$$$$
S5271 Suloctidil.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,734)
3773

>  <Formula> (2,734)
C20H35NOS

>  <MolWeight> (2,734)
337.563

>  <Cat> (2,734)
S5271

>  <Name> (2,734)
Suloctidil

>  <Synonyms> (2,734)
N/A

>  <Target> (2,734)
Others

>  <Form> (2,734)
free base

>  <CAS> (2,734)
54767-75-8

>  <URL> (2,734)
http://selleckchem.com/products/suloctidil.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,735)
3774

>  <Formula> (2,735)
C23H26ClN

>  <MolWeight> (2,735)
351.91224

>  <Cat> (2,735)
S5279

>  <Name> (2,735)
Fendiline hydrochloride

>  <Synonyms> (2,735)
N/A

>  <Target> (2,735)
Calcium Channel,Ras

>  <Form> (2,735)
hydrochloride 

>  <CAS> (2,735)
13636-18-5

>  <URL> (2,735)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5285 RU58841.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,736)
3775

>  <Formula> (2,736)
C17H18F3N3O3

>  <MolWeight> (2,736)
369.3383296

>  <Cat> (2,736)
S5285

>  <Name> (2,736)
RU58841

>  <Synonyms> (2,736)
PSK3841, HMR3841

>  <Target> (2,736)
Androgen Receptor

>  <Form> (2,736)
free base

>  <CAS> (2,736)
154992-24-2

>  <URL> (2,736)
http://selleckchem.com/products/ru58841.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/07292114242D

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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  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
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,737)
3776

>  <Formula> (2,737)
C21H21FN2O4S

>  <MolWeight> (2,737)
416.4658432

>  <Cat> (2,737)
S5286

>  <Name> (2,737)
Ramatroban

>  <Synonyms> (2,737)
BAY u 3405

>  <Target> (2,737)
Thrombin

>  <Form> (2,737)
free base

>  <CAS> (2,737)
116649-85-5

>  <URL> (2,737)
http://selleckchem.com/products/ramatroban.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/07292114242D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,738)
3780

>  <Formula> (2,738)
C9H14Cl2N6O2

>  <MolWeight> (2,738)
309.15246

>  <Cat> (2,738)
S5293

>  <Name> (2,738)
Nimustine Hydrochloride

>  <Synonyms> (2,738)
Nidran hydrochloride

>  <Target> (2,738)
DNA/RNA Synthesis

>  <Form> (2,738)
hydrochloride

>  <CAS> (2,738)
55661-38-6

>  <URL> (2,738)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/07292114242D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,739)
3784

>  <Formula> (2,739)
C10H15N5O5

>  <MolWeight> (2,739)
285.2566

>  <Cat> (2,739)
S5297

>  <Name> (2,739)
Vidarabine monohydrate

>  <Synonyms> (2,739)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (2,739)
DNA/RNA Synthesis

>  <Form> (2,739)
hydrate 

>  <CAS> (2,739)
24356-66-9

>  <URL> (2,739)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/07292114242D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.2020    7.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    6.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7536    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5718    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6081    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439    2.5076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4144    2.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1883    1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0089    2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0189    1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6658    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4205    4.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0258    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0359    5.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626    6.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   19.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  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
 13 14  1  6  0  0  0
 13 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
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 12 22  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,740)
3785

>  <Formula> (2,740)
C16H25N3O8S

>  <MolWeight> (2,740)
419.45

>  <Cat> (2,740)
S5298

>  <Name> (2,740)
Amoxicillin trihydrate

>  <Synonyms> (2,740)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate 

>  <Target> (2,740)
Anti-infection

>  <Form> (2,740)
trihydrate

>  <CAS> (2,740)
61336-70-7

>  <URL> (2,740)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/07292114242D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    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
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    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
    0.0000    4.2000    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
    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,741)
3797

>  <Formula> (2,741)
C15H26O

>  <MolWeight> (2,741)
222.36634

>  <Cat> (2,741)
S5345

>  <Name> (2,741)
Nerolidol

>  <Synonyms> (2,741)
Peruviol

>  <Target> (2,741)
Others

>  <Form> (2,741)
free base

>  <CAS> (2,741)
7212-44-4

>  <URL> (2,741)
http://selleckchem.com/products/nerolidol.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/07292114242D

 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> (2,742)
3806

>  <Formula> (2,742)
C19H25ClN2O

>  <MolWeight> (2,742)
332.8676

>  <Cat> (2,742)
S5447

>  <Name> (2,742)
Triprolidine Hydrochloride

>  <Synonyms> (2,742)
N/A

>  <Target> (2,742)
Histamine Receptor

>  <Form> (2,742)
hydrochloride, hydrate

>  <CAS> (2,742)
6138-79-0

>  <URL> (2,742)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/07292114242D

 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> (2,743)
3808

>  <Formula> (2,743)
C20H25Cl2NO

>  <MolWeight> (2,743)
366.3246

>  <Cat> (2,743)
S5479

>  <Name> (2,743)
Cloperastine hydrochloride

>  <Synonyms> (2,743)
HT-11 hydrochloride

>  <Target> (2,743)
Histamine Receptor

>  <Form> (2,743)
hydrochloride 

>  <CAS> (2,743)
14984-68-0

>  <URL> (2,743)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/07292114242D

 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> (2,744)
3809

>  <Formula> (2,744)
C16H25ClN2O2

>  <MolWeight> (2,744)
312.8349

>  <Cat> (2,744)
S5481

>  <Name> (2,744)
Molindone hydrochloride

>  <Synonyms> (2,744)
N/A

>  <Target> (2,744)
Dopamine Receptor

>  <Form> (2,744)
hydrochloride 

>  <CAS> (2,744)
 15622-65-8

>  <URL> (2,744)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5492 Econazole.cdx
csChFnd80/07292114242D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.7835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 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
 11 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
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 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
M  END
>  <Mol_ID> (2,745)
3810

>  <Formula> (2,745)
C18H15Cl3N2O

>  <MolWeight> (2,745)
381.6835

>  <Cat> (2,745)
S5492

>  <Name> (2,745)
Econazole

>  <Synonyms> (2,745)
N/A

>  <Target> (2,745)
Anti-infection

>  <Form> (2,745)
free base

>  <CAS> (2,745)
27220-47-9

>  <URL> (2,745)
http://selleckchem.com/products/econazole.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/07292114242D

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.4443    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    5.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    5.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    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
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,746)
3812

>  <Formula> (2,746)
C10H20N2O6S2

>  <MolWeight> (2,746)
328.4056

>  <Cat> (2,746)
S5498

>  <Name> (2,746)
Betahistine mesylate

>  <Synonyms> (2,746)
N/A

>  <Target> (2,746)
Histamine Receptor

>  <Form> (2,746)
dimethanesulfonate 

>  <CAS> (2,746)
54856-23-4

>  <URL> (2,746)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
S5508 Dehydroepiandrosterone acetate.cdx
csChFnd80/07292114242D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6368    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4228    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7061    2.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0535    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8678    3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208    4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4336    6.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6956    5.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    4.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0635    2.1027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0594    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22  8  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24  1  1  0  0  0  0
 21 25  1  6  0  0  0
  1  2  1  0  0  0  0
 11 26  1  1  0  0  0
  2  3  1  1  0  0  0
 12 27  1  6  0  0  0
M  END
>  <Mol_ID> (2,747)
3814

>  <Formula> (2,747)
C21H30O3

>  <MolWeight> (2,747)
330.4611

>  <Cat> (2,747)
S5508

>  <Name> (2,747)
Dehydroepiandrosterone acetate

>  <Synonyms> (2,747)
DHEA acetate, androstenolone acetate

>  <Target> (2,747)
Others

>  <Form> (2,747)
free base

>  <CAS> (2,747)
853-23-6

>  <URL> (2,747)
http://selleckchem.com/products/dehydroepiandrosterone-acetate.html

$$$$
bpV (HOpic).cdx
csChFnd80/07292114242D

 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
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>  <Mol_ID> (2,748)
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>  <Formula> (2,748)
C6H4K2NO8V

>  <MolWeight> (2,748)
347.23596

>  <Cat> (2,748)
S8651

>  <Name> (2,748)
bpV (HOpic)

>  <Synonyms> (2,748)
Bisperoxovanadium(HOpic)

>  <Target> (2,748)
PTEN

>  <Form> (2,748)
potassium 

>  <CAS> (2,748)
722494-26-0

>  <URL> (2,748)
http://selleckchem.com/products/bpv-hopic.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,749)
3820

>  <Formula> (2,749)
C15H9BrN2O6S2

>  <MolWeight> (2,749)
457.27576

>  <Cat> (2,749)
S8250

>  <Name> (2,749)
79-6 (CID5721353, BCL6 inhibitor)

>  <Synonyms> (2,749)
N/A

>  <Target> (2,749)
Bcl-6

>  <CAS> (2,749)
301356-95-6

>  <URL> (2,749)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,750)
3821

>  <Formula> (2,750)
C23H24Cl2FN3O3

>  <MolWeight> (2,750)
480.3593632

>  <Cat> (2,750)
S8726

>  <Name> (2,750)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (2,750)
N/A

>  <Target> (2,750)
VEGFR

>  <Form> (2,750)
dihydrochloride 

>  <CAS> (2,750)
1360460-82-7

>  <URL> (2,750)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
DCC-2618.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,751)
3822

>  <Formula> (2,751)
C26H21F2N5O3

>  <MolWeight> (2,751)
489.4734464

>  <Cat> (2,751)
S8721

>  <Name> (2,751)
DCC-2618

>  <Synonyms> (2,751)
N/A

>  <Target> (2,751)
c-Kit

>  <CAS> (2,751)
 1225278-16-9

>  <URL> (2,751)
http://selleckchem.com/products/dcc-2618.html

$$$$
FGF401.cdx
csChFnd80/07292114242D

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3823

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>  <Target> (2,752)
FGFR

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free base

>  <CAS> (2,752)
1708971-55-4

>  <URL> (2,752)
http://selleckchem.com/products/fgf401.html

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csChFnd80/07292114242D

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C6H5ClN2O4S

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p53

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free base

>  <CAS> (2,753)
38275-34-2

>  <URL> (2,753)
http://selleckchem.com/products/pk11007.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,754)
3827

>  <Formula> (2,754)
C21H28O2

>  <MolWeight> (2,754)
312.44582

>  <Cat> (2,754)
S3792

>  <Name> (2,754)
Guggulsterone E&Z

>  <Synonyms> (2,754)
N/A

>  <Target> (2,754)
FXR

>  <Form> (2,754)
free base

>  <CAS> (2,754)
95975-55-6

>  <URL> (2,754)
http://selleckchem.com/products/guggulsterone.html

$$$$
S3805 Stevioside.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,755)
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>  <Formula> (2,755)
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>  <MolWeight> (2,755)
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>  <Cat> (2,755)
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>  <Name> (2,755)
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>  <Synonyms> (2,755)
N/A

>  <Target> (2,755)
Others

>  <Form> (2,755)
free base

>  <CAS> (2,755)
57817-89-7

>  <URL> (2,755)
http://selleckchem.com/products/stevioside.html

$$$$
S3972 Lobeline  hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,756)
3829

>  <Formula> (2,756)
C22H28ClNO2

>  <MolWeight> (2,756)
373.91622

>  <Cat> (2,756)
S3972

>  <Name> (2,756)
Lobeline hydrochloride

>  <Synonyms> (2,756)
N/A

>  <Target> (2,756)
AChR,Opioid Receptor

>  <Form> (2,756)
hydrochloride 

>  <CAS> (2,756)
134-63-4

>  <URL> (2,756)
http://selleckchem.com/products/lobeline-hydrochloride.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,757)
3831

>  <Formula> (2,757)
C16H16N3NaO7S2

>  <MolWeight> (2,757)
449.43391

>  <Cat> (2,757)
S4833

>  <Name> (2,757)
Cefoxitin sodium

>  <Synonyms> (2,757)
N/A

>  <Target> (2,757)
Anti-infection

>  <Form> (2,757)
sodium salt

>  <CAS> (2,757)
33564-30-6

>  <URL> (2,757)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,758)
3841

>  <Formula> (2,758)
C24H24F3N5O5S3

>  <MolWeight> (2,758)
615.6680696

>  <Cat> (2,758)
S5069

>  <Name> (2,758)
Dabrafenib Mesylate

>  <Synonyms> (2,758)
GSK2118436 Mesylate

>  <Target> (2,758)
Raf

>  <Form> (2,758)
mesylate

>  <CAS> (2,758)
1195768-06-9

>  <URL> (2,758)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,759)
3844

>  <Formula> (2,759)
C3H8NO6P

>  <MolWeight> (2,759)
185.072481

>  <Cat> (2,759)
S5137

>  <Name> (2,759)
O-Phospho-L-serine

>  <Synonyms> (2,759)
Dexfosfoserine

>  <Target> (2,759)
GluR

>  <Form> (2,759)
free base

>  <CAS> (2,759)
407-41-0

>  <URL> (2,759)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5153 Tetrahydroberberine.cdx
csChFnd80/07292114242D

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 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,760)
3845

>  <Formula> (2,760)
C20H21NO4

>  <MolWeight> (2,760)
339.38504

>  <Cat> (2,760)
S5153

>  <Name> (2,760)
Tetrahydroberberine

>  <Synonyms> (2,760)
Canadine

>  <Target> (2,760)
Dopamine Receptor,5-HT Receptor

>  <Form> (2,760)
free base

>  <CAS> (2,760)
522-97-4

>  <URL> (2,760)
http://selleckchem.com/products/tetrahydroberberine.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/07292114242D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,761)
3848

>  <Formula> (2,761)
C14H10F3NO5

>  <MolWeight> (2,761)
329.2281096

>  <Cat> (2,761)
S5325

>  <Name> (2,761)
Nitisinone

>  <Synonyms> (2,761)
N/A

>  <Target> (2,761)
Others

>  <Form> (2,761)
free base

>  <CAS> (2,761)
104206-65-7

>  <URL> (2,761)
http://selleckchem.com/products/nitisinone.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/07292114242D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 15 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,762)
3849

>  <Formula> (2,762)
C17H12N2O2

>  <MolWeight> (2,762)
276.28938

>  <Cat> (2,762)
S5327

>  <Name> (2,762)
Meisoindigo

>  <Synonyms> (2,762)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (2,762)
Others

>  <Form> (2,762)
free base

>  <CAS> (2,762)
97207-47-1

>  <URL> (2,762)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/07292114242D

 46 45  0  0  0  0  0  0  0  0999 V2000
    7.3289    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    2.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6775    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1759    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    4.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    2.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5942    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8066    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1693    4.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    6.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2315    5.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    7.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903    6.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    8.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    8.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    6.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    8.3663    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6365    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    9.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    6.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7723    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,763)
3851

>  <Formula> (2,763)
C34H56N2O10

>  <MolWeight> (2,763)
652.81584

>  <Cat> (2,763)
S5341

>  <Name> (2,763)
Metroprolol succinate

>  <Synonyms> (2,763)
Metoprolol succinate

>  <Target> (2,763)
Adrenergic Receptor

>  <Form> (2,763)
succinate

>  <CAS> (2,763)
98418-47-4

>  <URL> (2,763)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5158 alpha-Naphthoflavone.cdx
csChFnd80/07292114242D

 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> (2,764)
3856

>  <Formula> (2,764)
C19H12O2

>  <MolWeight> (2,764)
272.29738

>  <Cat> (2,764)
S5158

>  <Name> (2,764)
alpha-Naphthoflavone

>  <Synonyms> (2,764)
7,8-benzoflavone

>  <Target> (2,764)
Aromatase

>  <Form> (2,764)
free base

>  <CAS> (2,764)
604-59-1

>  <URL> (2,764)
http://selleckchem.com/products/alpha-naphthoflavone.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/07292114242D

 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> (2,765)
3858

>  <Formula> (2,765)
C33H39N5O7S

>  <MolWeight> (2,765)
649.75706

>  <Cat> (2,765)
S5234

>  <Name> (2,765)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (2,765)
Intedanib, BIBF 1120

>  <Target> (2,765)
VEGFR,FGFR,PDGFR

>  <Form> (2,765)
ethanesulfonate 

>  <CAS> (2,765)
656247-18-6

>  <URL> (2,765)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/07292114242D

 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
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    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
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  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> (2,766)
3860

>  <Formula> (2,766)
C29H31FN4O7

>  <MolWeight> (2,766)
566.5774432

>  <Cat> (2,766)
S5242

>  <Name> (2,766)
Cediranib Maleate

>  <Synonyms> (2,766)
AZD-2171 maleate

>  <Target> (2,766)
VEGFR

>  <Form> (2,766)
maleate

>  <CAS> (2,766)
 857036-77-2

>  <URL> (2,766)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5281 Dapiprazole Hydrochloride.cdx
csChFnd80/07292114242D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.2559    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055    6.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    5.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    4.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6172    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6119    4.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744    1.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838    2.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    1.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7001    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  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 12  1  0  0  0  0
 15 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
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,767)
3864

>  <Formula> (2,767)
C19H28ClN5

>  <MolWeight> (2,767)
361.91212

>  <Cat> (2,767)
S5281

>  <Name> (2,767)
Dapiprazole Hydrochloride

>  <Synonyms> (2,767)
Glamidolo Hydrochloride, Reversil Hydrochloride

>  <Target> (2,767)
Adrenergic Receptor

>  <Form> (2,767)
hydrochloride

>  <CAS> (2,767)
72822-13-0

>  <URL> (2,767)
http://selleckchem.com/products/dapiprazole-hydrochloride.html

$$$$
S5319 AWD 131-138.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8743    6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    7.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    7.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    6.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    5.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    5.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    8.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    8.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9592   11.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   11.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9498    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    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
  1  5  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
  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
  3  9  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
 16 19  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,768)
3865

>  <Formula> (2,768)
C13H14ClN3O2

>  <MolWeight> (2,768)
279.72216

>  <Cat> (2,768)
S5319

>  <Name> (2,768)
AWD 131-138

>  <Synonyms> (2,768)
Imepitoin, ELB-138

>  <Target> (2,768)
Others

>  <Form> (2,768)
free base

>  <CAS> (2,768)
188116-07-6

>  <URL> (2,768)
http://selleckchem.com/products/awd-131-138.html

$$$$
S5364 DY131.cdx
csChFnd80/07292114242D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,769)
3871

>  <Formula> (2,769)
C18H21N3O2

>  <MolWeight> (2,769)
311.37824

>  <Cat> (2,769)
S5364

>  <Name> (2,769)
DY131

>  <Synonyms> (2,769)
N/A

>  <Target> (2,769)
Estrogen/progestogen Receptor

>  <Form> (2,769)
free base

>  <CAS> (2,769)
95167-41-2

>  <URL> (2,769)
http://selleckchem.com/products/dy131.html

$$$$
S5366 Fipronil.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,770)
3872

>  <Formula> (2,770)
C12H4Cl2F6N4OS

>  <MolWeight> (2,770)
437.1477792

>  <Cat> (2,770)
S5366

>  <Name> (2,770)
Fipronil

>  <Synonyms> (2,770)
Fluocyanobenpyrazole, Termidor

>  <Target> (2,770)
Anti-infection

>  <Form> (2,770)
free base

>  <CAS> (2,770)
120068-37-3

>  <URL> (2,770)
http://selleckchem.com/products/fipronil.html

$$$$
S5377 Dibutyl phthalate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,771)
3878

>  <Formula> (2,771)
C16H22O4

>  <MolWeight> (2,771)
278.34348

>  <Cat> (2,771)
S5377

>  <Name> (2,771)
Dibutyl phthalate

>  <Synonyms> (2,771)
N/A

>  <Target> (2,771)
Others

>  <Form> (2,771)
free base

>  <CAS> (2,771)
84-74-2

>  <URL> (2,771)
http://selleckchem.com/products/dibutyl-phthalate.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,772)
3885

>  <Formula> (2,772)
C9H12N2Na3O15P3

>  <MolWeight> (2,772)
550.086573

>  <Cat> (2,772)
S5384

>  <Name> (2,772)
UTP, Trisodium Salt

>  <Synonyms> (2,772)
N/A

>  <Target> (2,772)
DNA/RNA Synthesis

>  <Form> (2,772)
Trisodium salt

>  <CAS> (2,772)
19817-92-6 

>  <URL> (2,772)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
Tegaserod maleate.cdx
csChFnd80/07292114242D

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 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  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
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,773)
3887

>  <Formula> (2,773)
C20H27N5O5

>  <MolWeight> (2,773)
417.45888

>  <Cat> (2,773)
S5401

>  <Name> (2,773)
Tegaserod Maleate

>  <Synonyms> (2,773)
N/A

>  <Target> (2,773)
5-HT Receptor

>  <Form> (2,773)
maleate

>  <CAS> (2,773)
189188-57-6

>  <URL> (2,773)
http://selleckchem.com/products/tegaserod-maleate.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/07292114242D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2687    2.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116    4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1100    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    4.2289    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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,774)
3892

>  <Formula> (2,774)
C10H18O

>  <MolWeight> (2,774)
154.24932

>  <Cat> (2,774)
S5419

>  <Name> (2,774)
1,4-Cineole

>  <Synonyms> (2,774)
Isocineole

>  <Target> (2,774)
Others

>  <Form> (2,774)
free base

>  <CAS> (2,774)
470-67-7

>  <URL> (2,774)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5424 Carbaryl.cdx
csChFnd80/07292114242D

 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> (2,775)
3895

>  <Formula> (2,775)
C12H11NO2

>  <MolWeight> (2,775)
201.22124

>  <Cat> (2,775)
S5424

>  <Name> (2,775)
Carbaryl

>  <Synonyms> (2,775)
1-naphthyl methylcarbamate

>  <Target> (2,775)
Others

>  <Form> (2,775)
free base

>  <CAS> (2,775)
63-25-2

>  <URL> (2,775)
http://selleckchem.com/products/carbaryl.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/07292114242D

  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> (2,776)
3897

>  <Formula> (2,776)
C3H3BrO3

>  <MolWeight> (2,776)
166.95812

>  <Cat> (2,776)
S5426

>  <Name> (2,776)
Bromopyruvic acid

>  <Synonyms> (2,776)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (2,776)
Others

>  <Form> (2,776)
free base

>  <CAS> (2,776)
1113-59-3

>  <URL> (2,776)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/07292114242D

 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> (2,777)
3899

>  <Formula> (2,777)
C17H21ClN2S

>  <MolWeight> (2,777)
320.88004

>  <Cat> (2,777)
S5428

>  <Name> (2,777)
Promazine hydrochloride

>  <Synonyms> (2,777)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (2,777)
Dopamine Receptor,5-HT Receptor

>  <Form> (2,777)
hydrochloride 

>  <CAS> (2,777)
53-60-1

>  <URL> (2,777)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/07292114242D

 32 30  0  0  0  0  0  0  0  0999 V2000
   14.9307    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9307    4.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    4.9126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9050    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3713    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5473    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7684    2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5512    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9805    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    0.0514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7918    4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    4.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2090    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3811    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2095    6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,778)
3906

>  <Formula> (2,778)
C23H36Cl3N3O3

>  <MolWeight> (2,778)
508.90924

>  <Cat> (2,778)
S5435

>  <Name> (2,778)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (2,778)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (2,778)
Others

>  <Form> (2,778)
dihydrochloride, dihydrate

>  <CAS> (2,778)
6151-30-0

>  <URL> (2,778)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/07292114242D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,779)
3914

>  <Formula> (2,779)
C11H12O4

>  <MolWeight> (2,779)
208.21058

>  <Cat> (2,779)
S5451

>  <Name> (2,779)
Ferulic acid methyl ester

>  <Synonyms> (2,779)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (2,779)
Immunology & Inflammation related

>  <Form> (2,779)
free base

>  <CAS> (2,779)
149567

>  <URL> (2,779)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/07292114242D

 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
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M  END
>  <Mol_ID> (2,780)
3915

>  <Formula> (2,780)
C20H14ClNO4

>  <MolWeight> (2,780)
367.78246

>  <Cat> (2,780)
S5452

>  <Name> (2,780)
Sanguinarine chloride

>  <Synonyms> (2,780)
N/A

>  <Target> (2,780)
phosphatase

>  <Form> (2,780)
chloride 

>  <CAS> (2,780)
5578-73-4

>  <URL> (2,780)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,781)
3916

>  <Formula> (2,781)
C21H20O12

>  <MolWeight> (2,781)
464.3763

>  <Cat> (2,781)
S5453

>  <Name> (2,781)
Hyperoside

>  <Synonyms> (2,781)
Hyperin, Quercetin 3-galactoside

>  <Target> (2,781)
Others

>  <Form> (2,781)
free base

>  <CAS> (2,781)
482-36-0

>  <URL> (2,781)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,782)
3917

>  <Formula> (2,782)
C42H68O13

>  <MolWeight> (2,782)
780.98152

>  <Cat> (2,782)
S5454

>  <Name> (2,782)
Saikosaponin D

>  <Synonyms> (2,782)
N/A

>  <Target> (2,782)
ATPase

>  <Form> (2,782)
free base

>  <CAS> (2,782)
20874-52-6

>  <URL> (2,782)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,783)
3919

>  <Formula> (2,783)
C20H20O4

>  <MolWeight> (2,783)
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>  <Cat> (2,783)
S5456

>  <Name> (2,783)
Isobavachalcone

>  <Synonyms> (2,783)
Corylifolinin

>  <Target> (2,783)
Anti-infection

>  <Form> (2,783)
free base

>  <CAS> (2,783)
20784-50-3

>  <URL> (2,783)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,784)
3920

>  <Formula> (2,784)
C22H26O11

>  <MolWeight> (2,784)
466.43524

>  <Cat> (2,784)
S5457

>  <Name> (2,784)
Curculigoside

>  <Synonyms> (2,784)
Curculigoside A

>  <Target> (2,784)
Immunology & Inflammation related

>  <Form> (2,784)
free base

>  <CAS> (2,784)
85643-19-2

>  <URL> (2,784)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,785)
3921

>  <Formula> (2,785)
C29H36O15

>  <MolWeight> (2,785)
624.58714

>  <Cat> (2,785)
S5458

>  <Name> (2,785)
Verbascoside

>  <Synonyms> (2,785)
Acteoside, Kusaginin

>  <Target> (2,785)
Immunology & Inflammation related

>  <Form> (2,785)
free base

>  <CAS> (2,785)
61276-17-3

>  <URL> (2,785)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,786)
3922

>  <Formula> (2,786)
C15H22O9

>  <MolWeight> (2,786)
346.32978

>  <Cat> (2,786)
S5459

>  <Name> (2,786)
Aucubin

>  <Synonyms> (2,786)
Rhinanthin

>  <Target> (2,786)
Immunology & Inflammation related

>  <Form> (2,786)
free base

>  <CAS> (2,786)
479-98-1

>  <URL> (2,786)
http://selleckchem.com/products/aucubin.html

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,787)
3926

>  <Formula> (2,787)
C32H50O8

>  <MolWeight> (2,787)
562.7346

>  <Cat> (2,787)
S5463

>  <Name> (2,787)
Curcurbitacin IIA

>  <Synonyms> (2,787)
Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (2,787)
Immunology & Inflammation related

>  <Form> (2,787)
free base

>  <CAS> (2,787)
58546-34-2

>  <URL> (2,787)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,788)
3927

>  <Formula> (2,788)
C20H16O5

>  <MolWeight> (2,788)
336.33804

>  <Cat> (2,788)
S5464

>  <Name> (2,788)
Psoralidin

>  <Synonyms> (2,788)
N/A

>  <Target> (2,788)
Estrogen/progestogen Receptor

>  <Form> (2,788)
free base

>  <CAS> (2,788)
18642-23-4

>  <URL> (2,788)
http://selleckchem.com/products/psoralidin.html

$$$$
S5469 Bavachin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,789)
3931

>  <Formula> (2,789)
C20H20O4

>  <MolWeight> (2,789)
324.3704

>  <Cat> (2,789)
S5469

>  <Name> (2,789)
Bavachin

>  <Synonyms> (2,789)
Corylifolin

>  <Target> (2,789)
Estrogen/progestogen Receptor

>  <Form> (2,789)
free base

>  <CAS> (2,789)
19879-32-4

>  <URL> (2,789)
http://selleckchem.com/products/bavachin.html

$$$$
S5471 Monotropein.cdx
csChFnd80/07292114242D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,790)
3932

>  <Formula> (2,790)
C16H22O11

>  <MolWeight> (2,790)
390.33928

>  <Cat> (2,790)
S5471

>  <Name> (2,790)
Monotropein

>  <Synonyms> (2,790)
N/A

>  <Target> (2,790)
Immunology & Inflammation related

>  <Form> (2,790)
free base

>  <CAS> (2,790)
5945-50-6

>  <URL> (2,790)
http://selleckchem.com/products/monotropein.html

$$$$
S5472 Nafronyl oxalate salt.cdx
csChFnd80/07292114242D

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    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
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 18 21  1  0  0  0  0
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 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 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> (2,791)
3933

>  <Formula> (2,791)
C26H35NO7

>  <MolWeight> (2,791)
473.5586

>  <Cat> (2,791)
S5472

>  <Name> (2,791)
Nafronyl oxalate salt

>  <Synonyms> (2,791)
N/A

>  <Target> (2,791)
5-HT Receptor

>  <Form> (2,791)
oxalate 

>  <CAS> (2,791)
474972

>  <URL> (2,791)
http://selleckchem.com/products/nafronyl-oxalate-salt.html

$$$$
S5480 Clidinium Bromide.cdx
csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.8108    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    2.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    6.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8132    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    5.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1941    3.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,792)
3935

>  <Formula> (2,792)
C22H26BrNO3

>  <MolWeight> (2,792)
432.35074

>  <Cat> (2,792)
S5480

>  <Name> (2,792)
Clidinium Bromide

>  <Synonyms> (2,792)
N/A

>  <Target> (2,792)
AChR

>  <Form> (2,792)
bromide 

>  <CAS> (2,792)
3485-62-9

>  <URL> (2,792)
http://selleckchem.com/products/clidinium-bromide.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/07292114242D

 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
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    5.5303    7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3726    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    5.1297    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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
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 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> (2,793)
3936

>  <Formula> (2,793)
C18H23ClN2

>  <MolWeight> (2,793)
302.84162

>  <Cat> (2,793)
S5485

>  <Name> (2,793)
Desipramine Hydrochloride

>  <Synonyms> (2,793)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (2,793)
5-HT Receptor

>  <Form> (2,793)
hydrochloride 

>  <CAS> (2,793)
 58-28-6

>  <URL> (2,793)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/07292114242D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
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 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
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  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
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 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
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 10  8  1  0  0  0  0
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 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
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 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,794)
3937

>  <Formula> (2,794)
C22H29FO4

>  <MolWeight> (2,794)
376.4616632

>  <Cat> (2,794)
S5486

>  <Name> (2,794)
Fluorometholone

>  <Synonyms> (2,794)
Oxylone

>  <Target> (2,794)
Glucocorticoid Receptor

>  <Form> (2,794)
free base

>  <CAS> (2,794)
426-13-1

>  <URL> (2,794)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5506 Vortioxetine.cdx
csChFnd80/07292114242D

 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
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 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> (2,795)
3939

>  <Formula> (2,795)
C18H22N2S

>  <MolWeight> (2,795)
298.44568

>  <Cat> (2,795)
S5506

>  <Name> (2,795)
Vortioxetine

>  <Synonyms> (2,795)
N/A

>  <Target> (2,795)
5-HT Receptor

>  <Form> (2,795)
free base

>  <CAS> (2,795)
508233-74-7

>  <URL> (2,795)
http://selleckchem.com/products/vortioxetine.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/07292114242D

 18 13  0  0  0  0  0  0  0  0999 V2000
    7.2854    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1083    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,796)
3950

>  <Formula> (2,796)
C10H30Cl4N4

>  <MolWeight> (2,796)
348.184

>  <Cat> (2,796)
S5524

>  <Name> (2,796)
Spermine Tetrahydrochloride

>  <Synonyms> (2,796)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (2,796)
Others

>  <Form> (2,796)
tetrahydrochloride 

>  <CAS> (2,796)
306-67-2

>  <URL> (2,796)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5529 Galangin.cdx
csChFnd80/07292114242D

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    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,797)
3954

>  <Formula> (2,797)
C15H10O5

>  <MolWeight> (2,797)
270.2369

>  <Cat> (2,797)
S5529

>  <Name> (2,797)
Galangin

>  <Synonyms> (2,797)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (2,797)
P450 (e.g. CYP17)

>  <Form> (2,797)
free base

>  <CAS> (2,797)
548-83-4

>  <URL> (2,797)
http://selleckchem.com/products/galangin.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/07292114242D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5989    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,798)
3957

>  <Formula> (2,798)
C17H20N2O2

>  <MolWeight> (2,798)
284.3529

>  <Cat> (2,798)
S5538

>  <Name> (2,798)
Tropisetron

>  <Synonyms> (2,798)
ICS 205-930

>  <Target> (2,798)
5-HT Receptor,AChR

>  <Form> (2,798)
free base

>  <CAS> (2,798)
89565-68-4

>  <URL> (2,798)
http://selleckchem.com/products/tropisetron.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/07292114242D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,799)
3960

>  <Formula> (2,799)
C5H10O5

>  <MolWeight> (2,799)
150.1299

>  <Cat> (2,799)
S5544

>  <Name> (2,799)
D-Ribose

>  <Synonyms> (2,799)
N/A

>  <Target> (2,799)
Others

>  <Form> (2,799)
free base

>  <CAS> (2,799)
 50-69-1

>  <URL> (2,799)
http://selleckchem.com/products/d-ribose.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/07292114242D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,800)
3961

>  <Formula> (2,800)
C3H7NO3

>  <MolWeight> (2,800)
105.09258

>  <Cat> (2,800)
S5545

>  <Name> (2,800)
DL-Serine

>  <Synonyms> (2,800)
N/A

>  <Target> (2,800)
PKM

>  <CAS> (2,800)
302-84-1

>  <URL> (2,800)
http://selleckchem.com/products/dl-serine.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,801)
3964

>  <Formula> (2,801)
C17H26O3

>  <MolWeight> (2,801)
278.38654

>  <Cat> (2,801)
S5551

>  <Name> (2,801)
6-Paradol

>  <Synonyms> (2,801)
N/A

>  <Target> (2,801)
Others

>  <Form> (2,801)
free base

>  <CAS> (2,801)
27113-22-0

>  <URL> (2,801)
http://selleckchem.com/products/6-paradol.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,802)
3965

>  <Formula> (2,802)
C24H26N4O5S

>  <MolWeight> (2,802)
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>  <Cat> (2,802)
S5552

>  <Name> (2,802)
Amenamevir

>  <Synonyms> (2,802)
ASP2151

>  <Form> (2,802)
free base

>  <CAS> (2,802)
841301-32-4

>  <URL> (2,802)
http://selleckchem.com/products/amenamevir.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,803)
3967

>  <Formula> (2,803)
C49H76O20

>  <MolWeight> (2,803)
985.11574

>  <Cat> (2,803)
S5554

>  <Name> (2,803)
Lanatoside C

>  <Synonyms> (2,803)
N/A

>  <Target> (2,803)
ATPase

>  <Form> (2,803)
free base

>  <CAS> (2,803)
17575-22-3

>  <URL> (2,803)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5556 (-)-Sparteini Sulfas.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,804)
3969

>  <Formula> (2,804)
C15H38N2O9S

>  <MolWeight> (2,804)
422.53522

>  <Cat> (2,804)
S5556

>  <Name> (2,804)
(-)-Sparteine Sulfate

>  <Synonyms> (2,804)
N/A

>  <Target> (2,804)
Sodium Channel

>  <Form> (2,804)
sulfate pentahydrate

>  <CAS> (2,804)
1556278

>  <URL> (2,804)
http://selleckchem.com/products/sparteini-sulfas.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,805)
3973

>  <Formula> (2,805)
C24H35ClO9

>  <MolWeight> (2,805)
502.9823

>  <Cat> (2,805)
S5566

>  <Name> (2,805)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (2,805)
N/A

>  <Target> (2,805)
SGLT

>  <Form> (2,805)
monohydrate

>  <CAS> (2,805)
960404-48-2

>  <URL> (2,805)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5572 Azetidine-2-carboxylic acid.cdx
csChFnd80/07292114242D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.9900    2.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    1.2124    0.0000 C   0  0  3  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
    3.3799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,806)
3978

>  <Formula> (2,806)
C4H7NO2

>  <MolWeight> (2,806)
101.10388

>  <Cat> (2,806)
S5572

>  <Name> (2,806)
Azetidine-2-carboxylic acid

>  <Synonyms> (2,806)
N/A

>  <Target> (2,806)
Others

>  <Form> (2,806)
free base

>  <CAS> (2,806)
225452

>  <URL> (2,806)
http://selleckchem.com/products/azetidine-2-carboxylic-acid.html

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/07292114242D

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   18.3193    4.1632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7610    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5310    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1227    5.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 56 62  1  0  0  0  0
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 21  1  1  1  0  0  0
  8  9  1  0  0  0  0
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 29 33  1  6  0  0  0
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M  END
>  <Mol_ID> (2,807)
3979

>  <Formula> (2,807)
C46H83N2O17P

>  <MolWeight> (2,807)
967.128181

>  <Cat> (2,807)
S5573

>  <Name> (2,807)
Tilmicosin phosphate

>  <Synonyms> (2,807)
N/A

>  <Target> (2,807)
Anti-infection

>  <Form> (2,807)
phosphate 

>  <CAS> (2,807)
137330-13-3

>  <URL> (2,807)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/07292114242D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  2  8  1  0  0  0  0
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  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,808)
3984

>  <Formula> (2,808)
C7H4O6

>  <MolWeight> (2,808)
184.10306

>  <Cat> (2,808)
S5579

>  <Name> (2,808)
Chelidonic acid

>  <Synonyms> (2,808)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (2,808)
Immunology & Inflammation related

>  <Form> (2,808)
free base

>  <CAS> (2,808)
99-32-1

>  <URL> (2,808)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/07292114242D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,809)
3986

>  <Formula> (2,809)
C9H14ClN3O5

>  <MolWeight> (2,809)
279.67756

>  <Cat> (2,809)
S5582

>  <Name> (2,809)
Cytarabine hydrochloride

>  <Synonyms> (2,809)
N/A

>  <Target> (2,809)
DNA/RNA Synthesis

>  <Form> (2,809)
hydrochloride 

>  <CAS> (2,809)
69-74-9

>  <URL> (2,809)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5584 Citronellol.cdx
csChFnd80/07292114242D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,810)
3988

>  <Formula> (2,810)
C10H20O

>  <MolWeight> (2,810)
156.2652

>  <Cat> (2,810)
S5584

>  <Name> (2,810)
Citronellol

>  <Synonyms> (2,810)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (2,810)
Others

>  <Form> (2,810)
free base

>  <CAS> (2,810)
106-22-9

>  <URL> (2,810)
http://selleckchem.com/products/citronellol.html

$$$$
S5586 3-Hydroxycinnamic acid.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,811)
3990

>  <Formula> (2,811)
C9H8O3

>  <MolWeight> (2,811)
164.15802

>  <Cat> (2,811)
S5586

>  <Name> (2,811)
3-Hydroxycinnamic acid

>  <Synonyms> (2,811)
meta-Coumaric acid, m-Coumaric acid, m-Coumarate

>  <Target> (2,811)
Others

>  <Form> (2,811)
free base

>  <CAS> (2,811)
14755-02-3

>  <URL> (2,811)
http://selleckchem.com/products/3-hydroxycinnamic-acid.html

$$$$
UM-164.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,812)
4011

>  <Formula> (2,812)
C30H31F3N8O3S

>  <MolWeight> (2,812)
640.6791496

>  <Cat> (2,812)
S8706

>  <Name> (2,812)
UM-164

>  <Synonyms> (2,812)
N/A

>  <Target> (2,812)
Src,p38 MAPK

>  <Form> (2,812)
free base

>  <CAS> (2,812)
903564-48-7

>  <URL> (2,812)
http://selleckchem.com/products/um-164.html

$$$$

csChFnd80/07292114242D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,813)
4012

>  <Formula> (2,813)
C21H24O6

>  <MolWeight> (2,813)
372.41166

>  <Cat> (2,813)
S3917

>  <Name> (2,813)
Tetrahydrocurcumin

>  <Synonyms> (2,813)
Tetrahydrodiferuloylmethane

>  <Target> (2,813)
others

>  <CAS> (2,813)
36062-04-1

>  <URL> (2,813)
http://selleckchem.com/products/.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/07292114242D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,814)
4013

>  <Formula> (2,814)
C20H18O6

>  <MolWeight> (2,814)
354.35332

>  <Cat> (2,814)
S3934

>  <Name> (2,814)
Acetyl Resveratrol

>  <Synonyms> (2,814)
N/A

>  <Target> (2,814)
Sirt12

>  <Form> (2,814)
free base

>  <CAS> (2,814)
42206-94-0

>  <URL> (2,814)
http://selleckchem.com/products/.html

$$$$
S3935 Nonivamide.cdx
csChFnd80/07292114242D

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   13.3363    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5477    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    2.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861    4.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1943    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    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  8  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
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,815)
4014

>  <Formula> (2,815)
C17H27NO3

>  <MolWeight> (2,815)
293.40118

>  <Cat> (2,815)
S3935

>  <Name> (2,815)
Nonivamide

>  <Synonyms> (2,815)
?Pseudocapsaicin; Pelargonic acid vanillylamide; Nonanoic acid vanillylamide

>  <Target> (2,815)
TRP Channel

>  <Form> (2,815)
free base

>  <CAS> (2,815)
2444-46-4

>  <URL> (2,815)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/07292114242D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0557    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    4.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    7.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    7.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    4.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  3  8  2  0  0  0  0
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 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,816)
4016

>  <Formula> (2,816)
C16H16O3

>  <MolWeight> (2,816)
256.29644

>  <Cat> (2,816)
S3937

>  <Name> (2,816)
Pterostilbene

>  <Synonyms> (2,816)
N/A

>  <Target> (2,816)
autophagy

>  <Form> (2,816)
free base

>  <CAS> (2,816)
537-42-8

>  <URL> (2,816)
http://selleckchem.com/products/.html

$$$$
S3966 Nifuratel.cdx
csChFnd80/07292114242D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.2599    1.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9737    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    1.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4136    3.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8997    0.7010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    3.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1079    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,817)
4017

>  <Formula> (2,817)
C10H11N3O5S

>  <MolWeight> (2,817)
285.27644

>  <Cat> (2,817)
S3966

>  <Name> (2,817)
Nifuratel

>  <Synonyms> (2,817)
N/A

>  <Target> (2,817)
Antibacterial

>  <Form> (2,817)
free base

>  <CAS> (2,817)
4936-47-4

>  <URL> (2,817)
http://selleckchem.com/products/.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/07292114242D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.2023    2.9652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0515    1.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5446    3.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    3.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2507    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    4.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    2.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1228    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489    4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  1  0  0  0
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 11 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,818)
4019

>  <Formula> (2,818)
C9H10N2O5

>  <MolWeight> (2,818)
226.1861

>  <Cat> (2,818)
S4984

>  <Name> (2,818)
2,2'-Cyclouridine

>  <Target> (2,818)
Others

>  <Form> (2,818)
free base

>  <CAS> (2,818)
3736-77-4

>  <URL> (2,818)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/07292114242D

 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
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.6734    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
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  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,819)
4020

>  <Formula> (2,819)
C6H8N2O2S

>  <MolWeight> (2,819)
172.20492

>  <Cat> (2,819)
S4998

>  <Name> (2,819)
2-Aminobenzenesulfonamide

>  <Synonyms> (2,819)
Orthanilamide

>  <Target> (2,819)
DHPS

>  <CAS> (2,819)
3306-62-5

>  <URL> (2,819)
http://selleckchem.com/products/.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/07292114242D

 40 43  0  0  0  0  0  0  0  0999 V2000
   12.1246    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,820)
4022

>  <Formula> (2,820)
C28H23ClF3N7O

>  <MolWeight> (2,820)
565.9767296

>  <Cat> (2,820)
S5205

>  <Name> (2,820)
Nilotinib hydrochloride

>  <Synonyms> (2,820)
AMN-107 HCl

>  <Target> (2,820)
Bcr-Abl

>  <Form> (2,820)
hydrochloride 

>  <CAS> (2,820)
923288-95-3

>  <URL> (2,820)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,821)
4024

>  <Formula> (2,821)
C22H23ClN4O7S

>  <MolWeight> (2,821)
522.95862

>  <Cat> (2,821)
S5240

>  <Name> (2,821)
lenvatinib Mesylate

>  <Synonyms> (2,821)
N/A

>  <Target> (2,821)
VEGFR

>  <Form> (2,821)
Mesylate

>  <CAS> (2,821)
 857890-39-2

>  <URL> (2,821)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5247 Selamectin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,822)
4025

>  <Formula> (2,822)
C43H63NO11

>  <MolWeight> (2,822)
769.96042

>  <Cat> (2,822)
S5247

>  <Name> (2,822)
Selamectin

>  <Synonyms> (2,822)
N/A

>  <Target> (2,822)
others

>  <Form> (2,822)
free base

>  <CAS> (2,822)
 220119-17-5

>  <URL> (2,822)
http://selleckchem.com/products/.html

$$$$
S5265 TBB.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,823)
4027

>  <Formula> (2,823)
C6HBr4N3

>  <MolWeight> (2,823)
434.70824

>  <Cat> (2,823)
S5265

>  <Name> (2,823)
TBB

>  <Synonyms> (2,823)
4,5,6,7-tetrabromobenzotriazole 

>  <Target> (2,823)
Casein Kinase

>  <CAS> (2,823)
17374-26-4

>  <URL> (2,823)
http://selleckchem.com/products/tbb.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/07292114242D

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 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,824)
4028

>  <Formula> (2,824)
C19H26ClNO2

>  <MolWeight> (2,824)
335.86824

>  <Cat> (2,824)
S5267

>  <Name> (2,824)
Nylidrin Hydrochloride

>  <Synonyms> (2,824)
Buphenine hydrochloride

>  <Target> (2,824)
¦Â-adrenergic receptor

>  <Form> (2,824)
hydrochloride 

>  <CAS> (2,824)
849-55-8

>  <URL> (2,824)
http://selleckchem.com/products/.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/07292114242D

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    7.6282    8.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2801    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  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
 11 15  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  4 16  1  0  0  0  0
  2 17  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  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
 19 27  1  0  0  0  0
 22 27  2  0  0  0  0
 20 28  2  0  0  0  0
 24 29  1  0  0  0  0
 18 21  2  0  0  0  0
  5 18  1  0  0  0  0
 30 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> (2,825)
4029

>  <Formula> (2,825)
C22H28FN4O6P

>  <MolWeight> (2,825)
494.4530842

>  <Cat> (2,825)
S5272

>  <Name> (2,825)
Toceranib phosphate

>  <Synonyms> (2,825)
SU11654

>  <Target> (2,825)
PDGFR¦Â

>  <Form> (2,825)
phosphate 

>  <CAS> (2,825)
874819-74-6

>  <URL> (2,825)
http://selleckchem.com/products/.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/07292114242D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.0566    4.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    3.5916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4912    4.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    6.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0753    7.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529    2.4746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8887    6.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8026    3.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    7.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    3.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628    1.3196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8026    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9715    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2089    1.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  6  0  0  0
 11  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  2  0  0  0  0
 10  3  1  0  0  0  0
 12  3  1  0  0  0  0
  5  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  5  1  0  0  0  0
 14  6  1  0  0  0  0
  8  6  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 10 23  1  1  0  0  0
 18 12  1  0  0  0  0
 13 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 22 14  1  0  0  0  0
 20 15  2  0  0  0  0
 17 25  1  1  0  0  0
 18 17  1  0  0  0  0
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 21 19  2  0  0  0  0
 24 19  1  0  0  0  0
 28 24  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,826)
4035

>  <Formula> (2,826)
C15H18N8O5

>  <MolWeight> (2,826)
390.35402

>  <Cat> (2,826)
S5358

>  <Name> (2,826)
Regadenoson

>  <Synonyms> (2,826)
CVT-3146, Lexiscan

>  <Target> (2,826)
Adenosine Receptor

>  <Form> (2,826)
free base

>  <CAS> (2,826)
313348-27-5  

>  <URL> (2,826)
http://selleckchem.com/products/regadenoson.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/07292114242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4156    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
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  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 10  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
M  END
>  <Mol_ID> (2,827)
4038

>  <Formula> (2,827)
C14H19NO

>  <MolWeight> (2,827)
217.30676

>  <Cat> (2,827)
S5369

>  <Name> (2,827)
Ethoxyquin

>  <Form> (2,827)
free base

>  <CAS> (2,827)
91-53-2

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/07292114242D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3730   10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 18  1  0  0  0  0
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 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,828)
4039

>  <Formula> (2,828)
C23H28O8

>  <MolWeight> (2,828)
432.46362

>  <Cat> (2,828)
S5373

>  <Name> (2,828)
Pseudolaric Acid B

>  <Synonyms> (2,828)
N/A

>  <Target> (2,828)
p38

>  <Form> (2,828)
S5369

>  <CAS> (2,828)
82508-31-4 

>  <URL> (2,828)
http://selleckchem.com/products/.html

$$$$
ARQ 531.cdx
csChFnd80/07292114242D

 34 38  0  0  0  0  0  0  0  0999 V2000
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4051

>  <Formula> (2,832)
C42H68O13

>  <MolWeight> (2,832)
780.98152

>  <Cat> (2,832)
S5466

>  <Name> (2,832)
Saikosaponin A

>  <Synonyms> (2,832)
N/A

>  <Target> (2,832)
NF-¦ÊB

>  <Form> (2,832)
free base

>  <CAS> (2,832)
20736-09-8

>  <URL> (2,832)
http://selleckchem.com/products/.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,833)
4053

>  <Formula> (2,833)
C34H48N2O10S

>  <MolWeight> (2,833)
676.81732

>  <Cat> (2,833)
S5493

>  <Name> (2,833)
Atropine sulfate

>  <Synonyms> (2,833)
Sulfatropinol

>  <Target> (2,833)
Muscarinic AChR

>  <Form> (2,833)
sulfate 

>  <CAS> (2,833)
 55-48-1

>  <URL> (2,833)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,834)
4054

>  <Formula> (2,834)
C10H7N3O4S

>  <MolWeight> (2,834)
265.24528

>  <Cat> (2,834)
S5394

>  <Name> (2,834)
 Tizoxanide

>  <Target> (2,834)
HCV Protease

>  <Form> (2,834)
free base

>  <CAS> (2,834)
173903-47-4

>  <URL> (2,834)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5651 Dexrazoxane.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,835)
4057

>  <Formula> (2,835)
C11H16N4O4

>  <MolWeight> (2,835)
268.26914

>  <Cat> (2,835)
S5651

>  <Name> (2,835)
Dexrazoxane

>  <Synonyms> (2,835)
ICRF-187

>  <Target> (2,835)
Others

>  <Form> (2,835)
free base

>  <CAS> (2,835)
24584-09-6

>  <URL> (2,835)
http://selleckchem.com/products/dexrazoxane.html

$$$$
CCT245737.cdx
csChFnd80/07292114242D

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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,836)
4059

>  <Formula> (2,836)
C16H16F3N7O

>  <MolWeight> (2,836)
379.3397496

>  <Cat> (2,836)
S8253

>  <Name> (2,836)
CCT245737 

>  <Synonyms> (2,836)
N/A

>  <Target> (2,836)
Chk

>  <Form> (2,836)
free base

>  <CAS> (2,836)
1489389-18-5

>  <URL> (2,836)
http://www.selleckchem.com/products/cct245737.html

$$$$
S4653 L-Ornithine hydrochloride.cdx
csChFnd80/07292114242D

 10  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,837)
4060

>  <Formula> (2,837)
C5H13ClN2O2

>  <MolWeight> (2,837)
168.62192

>  <Cat> (2,837)
S4653

>  <Name> (2,837)
L-Ornithine hydrochloride

>  <Form> (2,837)
hydrochloride 

>  <CAS> (2,837)
3184-13-2

$$$$
S5494 Salbutamol.cdx
csChFnd80/07292114242D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.8477    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4235    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    4.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3982    3.3081    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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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,838)
4061

>  <Formula> (2,838)
C13H21NO3

>  <MolWeight> (2,838)
239.31074

>  <Cat> (2,838)
S5494

>  <Name> (2,838)
Salbutamol

>  <Synonyms> (2,838)
Albuterol; AH-3365

>  <Target> (2,838)
¦Â-adrenergic receptor

>  <Form> (2,838)
free base

>  <CAS> (2,838)
18559-94-9

>  <URL> (2,838)
http://selleckchem.com/products/.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/07292114242D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.5609    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3520    4.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    1.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8976    4.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  5 10  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  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
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,839)
4064

>  <Formula> (2,839)
C9H8ClN5S

>  <MolWeight> (2,839)
253.71132

>  <Cat> (2,839)
S5537

>  <Name> (2,839)
Tizanidine

>  <CAS> (2,839)
51322-75-9

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/07292114242D

 12 13  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
    2.4249    4.2000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    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
    2.4249    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
  1  3  1  0  0  0  0
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  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,840)
4066

>  <Formula> (2,840)
C7H5N3O2

>  <MolWeight> (2,840)
163.1335

>  <Cat> (2,840)
S5542

>  <Name> (2,840)
7-Nitroindazole

>  <Synonyms> (2,840)
N/A

>  <Target> (2,840)
neuronal?nitric oxide synthase

>  <Form> (2,840)
free base

>  <CAS> (2,840)
2942-42-9

>  <URL> (2,840)
http://selleckchem.com/products/.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/07292114242D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  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
 30 31  2  0  0  0  0
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 33 28  1  0  0  0  0
  8 12  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37  8  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (2,841)
4075

>  <Formula> (2,841)
C30H34N8O3

>  <MolWeight> (2,841)
554.64276

>  <Cat> (2,841)
S8724

>  <Name> (2,841)
Lazertinib (YH25448,GNS-1480)

>  <Form> (2,841)
free base

>  <CAS> (2,841)
1903008-80-9

$$$$
S5353 Cefpiramide sodium.cdx
csChFnd80/07292114242D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.2990    2.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2990    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    5.0975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5059    0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,842)
4076

>  <Formula> (2,842)
C25H23N8NaO7S2

>  <MolWeight> (2,842)
634.61929

>  <Cat> (2,842)
S5353

>  <Name> (2,842)
Cefpiramide sodium

>  <CAS> (2,842)
74849-93-7 

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/07292114242D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,843)
4082

>  <Formula> (2,843)
C9H10O5

>  <MolWeight> (2,843)
198.1727

>  <Cat> (2,843)
S5550

>  <Name> (2,843)
Ethyl gallate

>  <Synonyms> (2,843)
N/A

>  <Target> (2,843)
NF-¦ÊB

>  <CAS> (2,843)
831-61-8

>  <URL> (2,843)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,844)
4086

>  <Formula> (2,844)
C35H49N11O9S2

>  <MolWeight> (2,844)
831.96186

>  <Cat> (2,844)
P1011

>  <Name> (2,844)
Eptifibatide Acetate

>  <Form> (2,844)
Acetate

>  <CAS> (2,844)
148031-34-9

$$$$

csChFnd80/07292114242D

 68 70  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,845)
4088

>  <Formula> (2,845)
C43H67N11O12S2

>  <MolWeight> (2,845)
994.18858

>  <Cat> (2,845)
P1025

>  <Name> (2,845)
Atosiban Acetate

>  <Form> (2,845)
Acetate

>  <CAS> (2,845)
90779-69-4

>  <URL> (2,845)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,846)
4091

>  <Formula> (2,846)
C59H84N16O12

>  <MolWeight> (2,846)
1209.39826

>  <Cat> (2,846)
P1013

>  <Name> (2,846)
Leuprorelin Acetate

>  <Target> (2,846)
5-alpha Reductase

>  <CAS> (2,846)
53714-56-0

>  <URL> (2,846)
http://selleckchem.com/products/leuprorelin-acetate.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,847)
4094

>  <Formula> (2,847)
C52H75N13O14

>  <MolWeight> (2,847)
1106.2306

>  <Cat> (2,847)
P1085

>  <Name> (2,847)
Angiotensin II human Acetate

>  <Target> (2,847)
Gq

>  <CAS> (2,847)
68521-88-0

>  <URL> (2,847)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (2,848)
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>  <Formula> (2,848)
C48H68N14O14S2

>  <MolWeight> (2,848)
1129.26892

>  <Cat> (2,848)
P1084

>  <Name> (2,848)
Desmopressin Acetate

>  <Synonyms> (2,848)
DDAVP

>  <Target> (2,848)
V2 receptors

>  <CAS> (2,848)
16679-58-6(free base)

$$$$
Azasetron hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,849)
4097

>  <Formula> (2,849)
C17H21Cl2N3O3

>  <MolWeight> (2,849)
386.27294

>  <Cat> (2,849)
S2106

>  <Name> (2,849)
Azasetron HCl

>  <Synonyms> (2,849)
N/A

>  <Target> (2,849)
5-HT Receptor

>  <Form> (2,849)
HCl

>  <CAS> (2,849)
123040-16-4

>  <URL> (2,849)
http://www.selleckchem.com/products/azasetron-hcl.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,850)
4098

>  <Formula> (2,850)
C22H24N2O7S

>  <MolWeight> (2,850)
460.50016

>  <Cat> (2,850)
S8034

>  <Name> (2,850)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (2,850)
N/A

>  <Target> (2,850)
PDE

>  <Form> (2,850)
Free Base

>  <CAS> (2,850)
608141-41-9

>  <URL> (2,850)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
Edoxaban.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,851)
4100

>  <Formula> (2,851)
C31H40ClN7O8S2

>  <MolWeight> (2,851)
738.2744

>  <Cat> (2,851)
S7280

>  <Name> (2,851)
Edoxaban

>  <Synonyms> (2,851)
DU-176b

>  <Target> (2,851)
Factor Xa

>  <Form> (2,851)
Tosylate hydrate

>  <CAS> (2,851)
1229194-11-9

>  <URL> (2,851)
http://www.selleckchem.com/products/edoxaban.html

$$$$
S9330 6-Hydroxy-4-methylcoumarin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,852)
4102

>  <Formula> (2,852)
C10H8O3

>  <MolWeight> (2,852)
176.16872

>  <Cat> (2,852)
S9330

>  <Name> (2,852)
6-Hydroxy-4-methylcoumarin

>  <Target> (2,852)
Others

>  <Form> (2,852)
free base

>  <CAS> (2,852)
 2373-31-1

$$$$
S9347 Allitol.cdx
csChFnd80/07292114242D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2743    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  3  9  1  1  0  0  0
  5 10  1  1  0  0  0
  4 11  1  6  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (2,853)
4108

>  <Formula> (2,853)
C6H14O6

>  <MolWeight> (2,853)
182.17176

>  <Cat> (2,853)
S9347

>  <Name> (2,853)
Allitol

>  <Form> (2,853)
free base

>  <CAS> (2,853)
488-44-8

$$$$
S9354 Oxalic acid.cdx
csChFnd80/07292114242D

  6  5  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
    0.0000    1.4000    0.0000 O   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
    3.6373    2.1000    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
  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
M  END
>  <Mol_ID> (2,854)
4111

>  <Formula> (2,854)
C2H2O4

>  <MolWeight> (2,854)
90.03488

>  <Cat> (2,854)
S9354

>  <Name> (2,854)
Oxalic acid

>  <Form> (2,854)
free base

>  <CAS> (2,854)
144-62-7

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/07292114242D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  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
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,855)
4112

>  <Formula> (2,855)
C8H6N2O

>  <MolWeight> (2,855)
146.14604

>  <Cat> (2,855)
S9360

>  <Name> (2,855)
4-Hydroxyquinazoline

>  <Form> (2,855)
free base

>  <CAS> (2,855)
491-36-1

$$$$
S9361 Coumarin-3-carboxylic acid.cdx
csChFnd80/07292114242D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4354    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    2.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    4.1796    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  1  0  0  0  0
  6 10  2  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  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,856)
4113

>  <Formula> (2,856)
C10H6O4

>  <MolWeight> (2,856)
190.15224

>  <Cat> (2,856)
S9361

>  <Name> (2,856)
Coumarin-3-carboxylic acid

>  <Form> (2,856)
free base

>  <CAS> (2,856)
531-81-7

$$$$
S9364 6-Hydroxycoumarin.cdx
csChFnd80/07292114242D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6342    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    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  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,857)
4115

>  <Formula> (2,857)
C9H6O3

>  <MolWeight> (2,857)
162.14214

>  <Cat> (2,857)
S9364

>  <Name> (2,857)
6-Hydroxycoumarin

>  <Form> (2,857)
free base

>  <CAS> (2,857)
6093-68-1

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/07292114242D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8569    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0904    1.1338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3936    3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,858)
4117

>  <Formula> (2,858)
C10H14N5O7P

>  <MolWeight> (2,858)
347.221221

>  <Cat> (2,858)
S9366

>  <Name> (2,858)
5'-Adenylic acid

>  <Form> (2,858)
free base

>  <CAS> (2,858)
61-19-8

$$$$
S9368 ADP.cdx
csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.0319    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    2.4662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4842    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2860    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2414    0.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8779    4.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5365    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    2.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8639    1.1573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813    0.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6893    3.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    4.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    4.7938    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.9755    6.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    3.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,859)
4119

>  <Formula> (2,859)
C10H15N5O10P2

>  <MolWeight> (2,859)
427.201122

>  <Cat> (2,859)
S9368

>  <Name> (2,859)
ADP

>  <Form> (2,859)
free base

>  <CAS> (2,859)
58-64-0

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/07292114242D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,860)
4123

>  <Formula> (2,860)
C15H24N2O2

>  <MolWeight> (2,860)
264.36326

>  <Cat> (2,860)
S9384

>  <Name> (2,860)
Sophocarpine Monohydrate

>  <Form> (2,860)
free base

>  <CAS> (2,860)
 145572-44-7

$$$$
S9387 Maackiain.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,861)
4125

>  <Formula> (2,861)
C16H12O5

>  <MolWeight> (2,861)
284.26348

>  <Cat> (2,861)
S9387

>  <Name> (2,861)
Maackiain

>  <CAS> (2,861)
19908-48-6

$$$$
S9392 Praeruptorin B.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,862)
4126

>  <Formula> (2,862)
C24H26O7

>  <MolWeight> (2,862)
426.45904

>  <Cat> (2,862)
S9392

>  <Name> (2,862)
Praeruptorin B

>  <CAS> (2,862)
81740-07-0

$$$$
S9395 N-Benzoyl-(2R,3S)-3-phenylisoserine.cdx
csChFnd80/07292114242D

 21 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,863)
4128

>  <Formula> (2,863)
C16H15NO4

>  <MolWeight> (2,863)
285.2946

>  <Cat> (2,863)
S9395

>  <Name> (2,863)
N-Benzoyl-(2R,3S)-3-phenylisoserine

>  <Form> (2,863)
free base

>  <CAS> (2,863)
132201-33-3

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/07292114242D

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 3,6'-Disinapoyl sucrose

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free base

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139891-98-8

$$$$
S9404 Pristimerin.cdx
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free base

>  <CAS> (2,865)
1258-84-0

$$$$
S9406 Sauchinone.cdx
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>  <Formula> (2,866)
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>  <MolWeight> (2,866)
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>  <Cat> (2,866)
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>  <Name> (2,866)
Sauchinone

>  <CAS> (2,866)
177931-17-8

$$$$
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>  <Formula> (2,867)
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>  <MolWeight> (2,867)
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>  <Cat> (2,867)
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>  <Name> (2,867)
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>  <Form> (2,867)
free base

>  <CAS> (2,867)
28282-25-9

$$$$
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M  END
>  <Mol_ID> (2,876)
4157

>  <Formula> (2,876)
C16H14O5

>  <MolWeight> (2,876)
286.27936

>  <Cat> (2,876)
S9428

>  <Name> (2,876)
Brazilin

>  <Form> (2,876)
free base

>  <CAS> (2,876)
474-07-7

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,877)
4160

>  <Formula> (2,877)
C22H24NO4+

>  <MolWeight> (2,877)
366.43026

>  <Cat> (2,877)
S9431

>  <Name> (2,877)
Dehydrocorydalin

>  <Form> (2,877)
free base

>  <CAS> (2,877)
30045-16-0

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,878)
4161

>  <Formula> (2,878)
C22H34O3

>  <MolWeight> (2,878)
346.50356

>  <Cat> (2,878)
S9432

>  <Name> (2,878)
Ginkgolic Acid

>  <Form> (2,878)
free base

>  <CAS> (2,878)
22910-60-7

$$$$
S9434 8-Gingerol.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,879)
4162

>  <Formula> (2,879)
C19H30O4

>  <MolWeight> (2,879)
322.4391

>  <Cat> (2,879)
S9434

>  <Name> (2,879)
Gingerol

>  <Form> (2,879)
free base

>  <CAS> (2,879)
23513-08-8

$$$$
S9442 Bergaptol.cdx
csChFnd80/07292114242D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,880)
4170

>  <Formula> (2,880)
C11H6O4

>  <MolWeight> (2,880)
202.16294

>  <Cat> (2,880)
S9442

>  <Name> (2,880)
Bergaptol

>  <Form> (2,880)
free base

>  <CAS> (2,880)
486-60-2

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,881)
4180

>  <Formula> (2,881)
C10H14N4O2

>  <MolWeight> (2,881)
222.24376

>  <Cat> (2,881)
S5836

>  <Name> (2,881)
IBMX

>  <Synonyms> (2,881)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (2,881)
PDE

>  <Form> (2,881)
Free Base

>  <CAS> (2,881)
28822-58-4

>  <URL> (2,881)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/07292114242D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4285    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.4310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    3.5504    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  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,882)
4183

>  <Formula> (2,882)
C10H12N2O3

>  <MolWeight> (2,882)
208.21388

>  <Cat> (2,882)
S5839

>  <Name> (2,882)
L-Kynurenine

>  <Synonyms> (2,882)
(S)-Kynurenine

>  <Target> (2,882)
Others

>  <Form> (2,882)
Free Base

>  <CAS> (2,882)
2922-83-0

>  <URL> (2,882)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/07292114242D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6845    1.6176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,883)
4184

>  <Formula> (2,883)
C4H11Cl2N2O2P

>  <MolWeight> (2,883)
221.022101

>  <Cat> (2,883)
S5840

>  <Name> (2,883)
Palifosfamide

>  <Synonyms> (2,883)
ZIO-201, Isophosphamide mustard

>  <Target> (2,883)
DNA alkylator

>  <Form> (2,883)
Free Base

>  <CAS> (2,883)
31645-39-3

>  <URL> (2,883)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/07292114242D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4394    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    2.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    4.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    2.7684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,884)
4185

>  <Formula> (2,884)
C11H14ClNO3

>  <MolWeight> (2,884)
243.68676

>  <Cat> (2,884)
S5841

>  <Name> (2,884)
DKM 2-93

>  <Synonyms> (2,884)
N/A

>  <Target> (2,884)
E1 Activating

>  <Form> (2,884)
Free Base

>  <CAS> (2,884)
65836-72-8

>  <URL> (2,884)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/07292114242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,885)
4189

>  <Formula> (2,885)
C15H12O

>  <MolWeight> (2,885)
208.25518

>  <Cat> (2,885)
S5845

>  <Name> (2,885)
Chalcone

>  <Synonyms> (2,885)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (2,885)
Others

>  <Form> (2,885)
Free Base

>  <CAS> (2,885)
94-41-7

>  <URL> (2,885)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,886)
4191

>  <Formula> (2,886)
C16H14O2

>  <MolWeight> (2,886)
238.28116

>  <Cat> (2,886)
S5851

>  <Name> (2,886)
4'-Methoxychalcone

>  <Synonyms> (2,886)
N/A

>  <Target> (2,886)
Others

>  <Form> (2,886)
Free Base

>  <CAS> (2,886)
959-23-9

>  <URL> (2,886)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/07292114242D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.9232    2.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4082    4.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5603    2.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    4.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 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
 13 15  2  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> (2,887)
4196

>  <Formula> (2,887)
C13H13N3O4

>  <MolWeight> (2,887)
275.26002

>  <Cat> (2,887)
S5863

>  <Name> (2,887)
Metronidazole Benzoate

>  <Synonyms> (2,887)
Benzoyl metronidazole

>  <Target> (2,887)
Anti-infection

>  <Form> (2,887)
Benzoate

>  <CAS> (2,887)
13182-89-3

>  <URL> (2,887)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/07292114242D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2976    0.0000 C   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
    1.2125    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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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
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
 14  9  2  0  0  0  0
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M  END
>  <Mol_ID> (2,888)
4201

>  <Formula> (2,888)
C18H17NO5

>  <MolWeight> (2,888)
327.33128

>  <Cat> (2,888)
S5871

>  <Name> (2,888)
Trans-Tranilast

>  <Form> (2,888)
Free Base

>  <CAS> (2,888)
70806-55-2

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,889)
4202

>  <Formula> (2,889)
C24H32O4

>  <MolWeight> (2,889)
384.50848

>  <Cat> (2,889)
S5872

>  <Name> (2,889)
17-Beta-Estradiol-3,17-Dipropionate

>  <Form> (2,889)
Free Base

>  <CAS> (2,889)
113-38-2

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,890)
4203

>  <Formula> (2,890)
C17H28BrNO7

>  <MolWeight> (2,890)
438.31072

>  <Cat> (2,890)
S5873

>  <Name> (2,890)
Scopolamine HBr trihydrate

>  <Form> (2,890)
HBr trihydrate

>  <CAS> (2,890)
6533-68-2

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (2,891)
4206

>  <Formula> (2,891)
C48H52F2O11S2

>  <MolWeight> (2,891)
907.0466864

>  <Cat> (2,891)
S5901

>  <Name> (2,891)
Canagliflozin hemihydrate

>  <Synonyms> (2,891)
N/A

>  <Target> (2,891)
SGLT

>  <Form> (2,891)
hemihydrate

>  <CAS> (2,891)
928672-86-0

>  <URL> (2,891)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (2,892)
4208

>  <Formula> (2,892)
C16H15N3O3

>  <MolWeight> (2,892)
297.3086

>  <Cat> (2,892)
S5903

>  <Name> (2,892)
JANEX-1

>  <Synonyms> (2,892)
WHI-P131

>  <Target> (2,892)
JAK

>  <Form> (2,892)
Free Base

>  <CAS> (2,892)
202475-60-3

>  <URL> (2,892)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,893)
4210

>  <Formula> (2,893)
C8H16N2O4

>  <MolWeight> (2,893)
204.22364

>  <Cat> (2,893)
S5905

>  <Name> (2,893)
Suberohydroxamic acid

>  <Synonyms> (2,893)
suberic bishydroxamic acid

>  <Target> (2,893)
HDAC

>  <Form> (2,893)
Free Base

>  <CAS> (2,893)
38937-66-5

>  <URL> (2,893)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,894)
4216

>  <Formula> (2,894)
C21H16N2O2S

>  <MolWeight> (2,894)
360.42894

>  <Cat> (2,894)
S5913

>  <Name> (2,894)
Cambinol

>  <Synonyms> (2,894)
N/A

>  <Target> (2,894)
TNF-alpha

>  <Form> (2,894)
Free Base

>  <CAS> (2,894)
14513-15-6

>  <URL> (2,894)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (2,895)
4218

>  <Formula> (2,895)
C15H12N2O

>  <MolWeight> (2,895)
236.26858

>  <Cat> (2,895)
S5915

>  <Name> (2,895)
OAC2

>  <Synonyms> (2,895)
N/A

>  <Target> (2,895)
Others

>  <Form> (2,895)
Free Base

>  <CAS> (2,895)
6019-39-2

>  <URL> (2,895)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (2,896)
4219

>  <Formula> (2,896)
C22H26N4O3

>  <MolWeight> (2,896)
394.46684

>  <Cat> (2,896)
S5916

>  <Name> (2,896)
GSK 5959

>  <Synonyms> (2,896)
N/A

>  <Target> (2,896)
Epigenetic Reader Do

>  <Form> (2,896)
Free Base

>  <CAS> (2,896)
901245-65-6

>  <URL> (2,896)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

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M  END
>  <Mol_ID> (2,897)
4220

>  <Formula> (2,897)
C22H23N5O2

>  <MolWeight> (2,897)
389.45032

>  <Cat> (2,897)
S5917

>  <Name> (2,897)
Solcitinib

>  <Synonyms> (2,897)
GLPG0778, GSK2586184

>  <Target> (2,897)
JAK

>  <Form> (2,897)
Free Base

>  <CAS> (2,897)
1206163-45-2

>  <URL> (2,897)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,898)
4221

>  <Formula> (2,898)
C22H15FN4O2S

>  <MolWeight> (2,898)
418.4435032

>  <Cat> (2,898)
S5918

>  <Name> (2,898)
CAY10602

>  <Synonyms> (2,898)
N/A

>  <Target> (2,898)
Sirtuin

>  <Form> (2,898)
Free Base

>  <CAS> (2,898)
374922-43-7

>  <URL> (2,898)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,899)
4222

>  <Formula> (2,899)
C18H22ClN5S

>  <MolWeight> (2,899)
375.91878

>  <Cat> (2,899)
S5919

>  <Name> (2,899)
KHS101 hydrochloride

>  <Synonyms> (2,899)
N/A

>  <Target> (2,899)
Microtubule Associat

>  <Form> (2,899)
hydrochloride

>  <CAS> (2,899)
1784282-12-7

>  <URL> (2,899)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,900)
4223

>  <Formula> (2,900)
C24H24N2O3

>  <MolWeight> (2,900)
388.45896

>  <Cat> (2,900)
S5920

>  <Name> (2,900)
CA-5f

>  <Synonyms> (2,900)
N/A

>  <Target> (2,900)
Autophagy

>  <Form> (2,900)
Free Base

>  <CAS> (2,900)
1370032-19-1

>  <URL> (2,900)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (2,901)
4228

>  <Formula> (2,901)
C11H16ClN5

>  <MolWeight> (2,901)
253.73124

>  <Cat> (2,901)
S5927

>  <Name> (2,901)
Proguanil

>  <Synonyms> (2,901)
chlorguanide, chloroguanide

>  <Target> (2,901)
Anti-infection

>  <Form> (2,901)
Free Base

>  <CAS> (2,901)
500-92-5

>  <URL> (2,901)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,902)
4229

>  <Formula> (2,902)
C15H22O

>  <MolWeight> (2,902)
218.33458

>  <Cat> (2,902)
S5928

>  <Name> (2,902)
Zerumbone

>  <Synonyms> (2,902)
N/A

>  <Target> (2,902)
Others

>  <Form> (2,902)
Free Base

>  <CAS> (2,902)
471-05-6

>  <URL> (2,902)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,903)
4230

>  <Formula> (2,903)
C13H22O4

>  <MolWeight> (2,903)
242.31138

>  <Cat> (2,903)
S5929

>  <Name> (2,903)
4-Octyl Itaconate

>  <Synonyms> (2,903)
N/A

>  <Target> (2,903)
Nrf2

>  <Form> (2,903)
Free Base

>  <CAS> (2,903)
3133-16-2

>  <URL> (2,903)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,904)
4231

>  <Formula> (2,904)
C14H18Cl2N2O

>  <MolWeight> (2,904)
301.21152

>  <Cat> (2,904)
S5930

>  <Name> (2,904)
PNU 282987

>  <Synonyms> (2,904)
N/A

>  <Target> (2,904)
AChR

>  <Form> (2,904)
Free Base

>  <CAS> (2,904)
123464-89-1

>  <URL> (2,904)
http://www.selleckchem.com/products/pnu-282987.html

$$$$

csChFnd80/07292114242D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,905)
4232

>  <Formula> (2,905)
C18H15NO4

>  <MolWeight> (2,905)
309.316

>  <Cat> (2,905)
S5931

>  <Name> (2,905)
BQCA

>  <Synonyms> (2,905)
benzylquinolone carboxylic acid

>  <Target> (2,905)
AChR

>  <Form> (2,905)
Free Base

>  <CAS> (2,905)
338747-41-4

>  <URL> (2,905)
http://www.selleckchem.com/products/bqca.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,906)
4233

>  <Formula> (2,906)
C13H15N3O2S

>  <MolWeight> (2,906)
277.3421

>  <Cat> (2,906)
S5933

>  <Name> (2,906)
K 858

>  <Synonyms> (2,906)
N/A

>  <Target> (2,906)
Kinesin

>  <Form> (2,906)
Free Base

>  <CAS> (2,906)
72926-24-0

>  <URL> (2,906)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (2,907)
4235

>  <Formula> (2,907)
C19H33NO2

>  <MolWeight> (2,907)
307.47082

>  <Cat> (2,907)
S5950

>  <Name> (2,907)
Fingolimod

>  <Form> (2,907)
Free Base

>  <CAS> (2,907)
162359-55-9

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (2,908)
4237

>  <Formula> (2,908)
C13H25NO

>  <MolWeight> (2,908)
211.3437

>  <Cat> (2,908)
S6122

>  <Name> (2,908)
N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide

>  <Form> (2,908)
Free Base

>  <CAS> (2,908)
39711-79-0

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,909)
4238

>  <Formula> (2,909)
C17H16N4O2S2

>  <MolWeight> (2,909)
372.46454

>  <Cat> (2,909)
S7302

>  <Name> (2,909)
TEPP-46 (ML265, CID-44246499, NCGC00186528)

>  <Synonyms> (2,909)
N/A

>  <Target> (2,909)
PKM

>  <Form> (2,909)
Free Base

>  <CAS> (2,909)
1221186-53-3

>  <URL> (2,909)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (2,910)
4240

>  <Formula> (2,910)
C25H21F3N6O3S

>  <MolWeight> (2,910)
542.5328496

>  <Cat> (2,910)
S7965

>  <Name> (2,910)
PLX8394

>  <Synonyms> (2,910)
N/A

>  <Target> (2,910)
Raf

>  <Form> (2,910)
Free Base

>  <CAS> (2,910)
1393466-87-9

>  <URL> (2,910)
http://www.selleckchem.com/products/plx8394.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (2,911)
4241

>  <Formula> (2,911)
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>  <MolWeight> (2,911)
383.3416896

>  <Cat> (2,911)
S8352

>  <Name> (2,911)
PT2385

>  <Synonyms> (2,911)
N/A

>  <Target> (2,911)
HIF

>  <Form> (2,911)
Free Base

>  <CAS> (2,911)
1672665-49-4

>  <URL> (2,911)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/07292114242D

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>  <Formula> (2,912)
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>  <MolWeight> (2,912)
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>  <Cat> (2,912)
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>  <Synonyms> (2,912)
N/A

>  <Target> (2,912)
Chk

>  <Form> (2,912)
Free Base

>  <CAS> (2,912)
1196541-47-5

>  <URL> (2,912)
http://www.selleckchem.com/products/gdc-0575.html

$$$$

csChFnd80/07292114242D

 22 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,913)
4246

>  <Formula> (2,913)
C16H15FN4O

>  <MolWeight> (2,913)
298.3149032

>  <Cat> (2,913)
S8592

>  <Name> (2,913)
Pamiparib (BGB-290)

>  <Synonyms> (2,913)
N/A

>  <Target> (2,913)
PARP

>  <Form> (2,913)
Free Base

>  <CAS> (2,913)
1446261-44-4

>  <URL> (2,913)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,914)
4247

>  <Formula> (2,914)
C29H29FN4O

>  <MolWeight> (2,914)
468.5651632

>  <Cat> (2,914)
S8609

>  <Name> (2,914)
Derazantinib(ARQ-087)

>  <Synonyms> (2,914)
N/A

>  <Target> (2,914)
FGFR

>  <Form> (2,914)
Free Base

>  <CAS> (2,914)
1234356-69-4

>  <URL> (2,914)
http://www.selleckchem.com/products/derazantinib.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,915)
4248

>  <Formula> (2,915)
C13H12ClN3O2

>  <MolWeight> (2,915)
277.70628

>  <Cat> (2,915)
S8641

>  <Name> (2,915)
Nec-1s (7-Cl-O-Nec1)

>  <Synonyms> (2,915)
Necrostatin-1 stable

>  <Target> (2,915)
TNF-alpha

>  <Form> (2,915)
Free Base

>  <CAS> (2,915)
852391-15-2

>  <URL> (2,915)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/07292114242D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,916)
4249

>  <Formula> (2,916)
C24H18ClN3O3

>  <MolWeight> (2,916)
431.87102

>  <Cat> (2,916)
S8654

>  <Name> (2,916)
ex229 (compound 991)

>  <Synonyms> (2,916)
N/A

>  <Target> (2,916)
AMPK

>  <Form> (2,916)
Free Base

>  <CAS> (2,916)
1219739-36-2

>  <URL> (2,916)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/07292114242D

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610318-03-1

>  <URL> (2,917)
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2098546-05-3

>  <URL> (2,918)
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1820889-23-3

>  <URL> (2,919)
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2138861-99-9

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CDK

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1414943-88-6

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ATM/ATR

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1570496-34-2

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http://www.selleckchem.com/products/pqr309-bimiralisib.html

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>  <CAS> (2,925)
1557267-42-1

>  <URL> (2,925)
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>  <Synonyms> (2,926)
N/A

>  <Target> (2,926)
Autophagy

>  <Form> (2,926)
Free Base

>  <CAS> (2,926)
2130033-55-3

>  <URL> (2,926)
http://www.selleckchem.com/products/phy34.html

$$$$

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>  <Formula> (2,927)
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>  <CAS> (2,927)
1800398-38-2

>  <URL> (2,927)
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$$$$

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Rho

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2097938-73-1

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790702-57-7

>  <URL> (2,929)
http://www.selleckchem.com/products/ngi-1ml414.html

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N/A

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FGFR

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1612888-66-0

>  <URL> (2,930)
http://www.selleckchem.com/products/alofanib-rpt835.html

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>  <Synonyms> (2,931)
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c-Kit

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>  <CAS> (2,931)
1442472-39-0

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M  END
>  <Mol_ID> (2,932)
4269

>  <Formula> (2,932)
C43H42N4O6

>  <MolWeight> (2,932)
710.81678

>  <Cat> (2,932)
S8759

>  <Name> (2,932)
S55746 (S 055746,BCL201)

>  <Synonyms> (2,932)
N/A

>  <Target> (2,932)
Bcl-2

>  <Form> (2,932)
Free Base

>  <CAS> (2,932)
1448584-12-0

>  <URL> (2,932)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

csChFnd80/07292114242D

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4270

>  <Formula> (2,933)
C29H24FN7O

>  <MolWeight> (2,933)
505.5455632

>  <Cat> (2,933)
S8761

>  <Name> (2,933)
Adavivint (SM04690)

>  <Synonyms> (2,933)
N/A

>  <Target> (2,933)
Wnt/beta-catenin

>  <Form> (2,933)
Free Base

>  <CAS> (2,933)
1467093-03-3

>  <URL> (2,933)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (2,934)
4272

>  <Formula> (2,934)
C26H23FN8O

>  <MolWeight> (2,934)
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>  <Cat> (2,934)
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>  <Name> (2,934)
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>  <Synonyms> (2,934)
N/A

>  <Target> (2,934)
Autophagy

>  <Form> (2,934)
Free Base

>  <CAS> (2,934)
1807988-47-1

>  <URL> (2,934)
http://www.selleckchem.com/products/iitz-01.html

$$$$

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>  <Synonyms> (2,935)
N/A

>  <Target> (2,935)
PPAR

>  <Form> (2,935)
Free Base

>  <CAS> (2,935)
927961-18-0

>  <URL> (2,935)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (2,936)
4274

>  <Formula> (2,936)
C23H32N2O2

>  <MolWeight> (2,936)
368.51238

>  <Cat> (2,936)
S8771

>  <Name> (2,936)
IDF-11774

>  <Synonyms> (2,936)
N/A

>  <Target> (2,936)
HIF

>  <Form> (2,936)
Free Base

>  <CAS> (2,936)
1429054-28-3

>  <URL> (2,936)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/07292114242D

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4278

>  <Formula> (2,937)
C10H13N5O4

>  <MolWeight> (2,937)
267.24132

>  <Cat> (2,937)
S9007

>  <Name> (2,937)
2'-Deoxyguanosine

>  <Form> (2,937)
free base

>  <CAS> (2,937)
961-07-9

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,938)
4280

>  <Formula> (2,938)
C29H39NO9

>  <MolWeight> (2,938)
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>  <Cat> (2,938)
S9015

>  <Name> (2,938)
Homoharringtonine

>  <CAS> (2,938)
26833-87-4

$$$$
S9023 20S-Ginsenoside Rh2.cdx
csChFnd80/07292114242D

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20S-Ginsenoside Rh2

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free base

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78214-33-2

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/07292114242D

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>  <Cat> (2,940)
S9031

>  <Name> (2,940)
Gambogenic acid

>  <Form> (2,940)
free base

>  <CAS> (2,940)
173932-75-7

$$$$
S9043 6-Shogaol.cdx
csChFnd80/07292114242D

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6-Shogaol

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free base

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555-66-8

$$$$
S9048 (+)-Gallocatechin.cdx
csChFnd80/07292114242D

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(+)-Gallocatechin

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free base

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970-73-0

$$$$
S9052 Auraptene.cdx
csChFnd80/07292114242D

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Auraptene

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free base

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495-02-3

$$$$
S9057 Sinigrin.cdx
csChFnd80/07292114242D

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$$$$
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>  <Name> (2,946)
Hydroxy safflor yellow A

>  <Form> (2,946)
free base

>  <CAS> (2,946)
78281-02-4

$$$$
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>  <Formula> (2,947)
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free base

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26833-85-2

$$$$
S9065 Songorine.cdx
csChFnd80/07292114242D

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$$$$
S9066 Specnuezhenide.cdx
csChFnd80/07292114242D

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4310

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>  <MolWeight> (2,949)
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>  <Name> (2,949)
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free base

>  <CAS> (2,949)
449733-84-0

$$$$
S9067 Pseudoprotodioscin.cdx
csChFnd80/07292114242D

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70872-29-6

$$$$
S9072 Sweroside.cdx
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14215-86-2

$$$$
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free base

>  <CAS> (2,954)
102841-42-9

$$$$
S9078 Epigoitrin.cdx
csChFnd80/07292114242D

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free base

>  <CAS> (2,955)
1072-93-1

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,956)
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>  <Formula> (2,956)
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>  <MolWeight> (2,956)
368.3799

>  <Cat> (2,956)
S9080

>  <Name> (2,956)
Anhydroicaritin

>  <Form> (2,956)
free base

>  <CAS> (2,956)
118525-40-9

$$$$
S9081 Anemoside B4.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (2,957)
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>  <Formula> (2,957)
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>  <Cat> (2,957)
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>  <Name> (2,957)
Anemoside B4

>  <CAS> (2,957)
129741-57-7

$$$$
S9082 Manninotriose.cdx
csChFnd80/07292114242D

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$$$$
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>  <Name> (2,979)
Polyphyllin I

>  <Form> (2,979)
free base

>  <CAS> (2,979)
50773-41-6

$$$$
S9115 Wogonoside.cdx
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S9125 Apigetrin.cdx
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  3 25  1  6  0  0  0
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 13 10  1  1  0  0  0
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M  END
>  <Mol_ID> (2,986)
4364

>  <Formula> (2,986)
C20H26O4

>  <MolWeight> (2,986)
330.41804

>  <Cat> (2,986)
S9127

>  <Name> (2,986)
Carnosol

>  <Form> (2,986)
free base

>  <CAS> (2,986)
5957-80-2

$$$$
S9132 Harpagide.cdx
csChFnd80/07292114242D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8498    5.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,987)
4367

>  <Formula> (2,987)
C15H24O10

>  <MolWeight> (2,987)
364.34506

>  <Cat> (2,987)
S9132

>  <Name> (2,987)
Harpagide

>  <Form> (2,987)
free base

>  <CAS> (2,987)
1835927

$$$$
S9133 Chicoric acid.cdx
csChFnd80/07292114242D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  5 10  1  0  0  0  0
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 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,988)
4368

>  <Formula> (2,988)
C22H18O12

>  <MolWeight> (2,988)
474.37112

>  <Cat> (2,988)
S9133

>  <Name> (2,988)
Chicoric acid

>  <Form> (2,988)
free base

>  <CAS> (2,988)
70831-56-0

$$$$
S9135 Artemisic acid.cdx
csChFnd80/07292114242D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6390    3.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    4.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.0934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8293    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4260    1.3944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8293    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2130    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2818    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  9  2  0  0  0  0
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  9 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,989)
4370

>  <Formula> (2,989)
C15H22O2

>  <MolWeight> (2,989)
234.33398

>  <Cat> (2,989)
S9135

>  <Name> (2,989)
Artemisic acid

>  <Form> (2,989)
free base

>  <CAS> (2,989)
80286-58-4

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/07292114242D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279    4.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6284    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3251    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2649    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  8  1  6  0  0  0
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 13 14  1  0  0  0  0
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 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,990)
4371

>  <Formula> (2,990)
C16H18O9

>  <MolWeight> (2,990)
354.30872

>  <Cat> (2,990)
S9136

>  <Name> (2,990)
Neochlorogenic acid

>  <Form> (2,990)
free base

>  <CAS> (2,990)
906-33-2

$$$$
S9137 Erianin.cdx
csChFnd80/07292114242D

 23 24  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
    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
   10.9119    4.9000    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,995)
4382

>  <Formula> (2,995)
C37H42N2O6

>  <MolWeight> (2,995)
610.73918

>  <Cat> (2,995)
S9150

>  <Name> (2,995)
Daurisoline

>  <Form> (2,995)
free base

>  <CAS> (2,995)
70553-76-3

$$$$
S9153 Betulinicaldehyde.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,996)
4385

>  <Formula> (2,996)
C30H48O2

>  <MolWeight> (2,996)
440.70092

>  <Cat> (2,996)
S9153

>  <Name> (2,996)
Betulinicaldehyde

>  <Form> (2,996)
free base

>  <CAS> (2,996)
13159-28-9

$$$$
S9154 Chelidonine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (2,997)
4386

>  <Formula> (2,997)
C20H19NO5

>  <MolWeight> (2,997)
353.36856

>  <Cat> (2,997)
S9154

>  <Name> (2,997)
Chelidonine

>  <Form> (2,997)
free base

>  <CAS> (2,997)
476-32-4

$$$$
S9159 Momordin Ic.cdx
csChFnd80/07292114242D

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35286-58-9

$$$$
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$$$$
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480-11-5

$$$$
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csChFnd80/07292114242D

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13463-28-0

$$$$
S9217 Complanatuside.cdx
csChFnd80/07292114242D

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116183-66-5

$$$$
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csChFnd80/07292114242D

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458-36-6

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/07292114242D

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http://www.selleck.cn/products/indirubin-3-monoxime.html

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$$$$
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>  <Cat> (3,025)
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Protosappanin B

>  <CAS> (3,025)
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5610-40-2

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>  <Cat> (3,029)
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72581-71-6

$$$$
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475-67-2

$$$$
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$$$$
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>  <Name> (3,033)
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>  <Form> (3,033)
free base

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125536-25-6

$$$$
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M  END
>  <Mol_ID> (3,034)
4470

>  <Formula> (3,034)
C20H22N2O

>  <MolWeight> (3,034)
306.40148

>  <Cat> (3,034)
S9272

>  <Name> (3,034)
Koumine

>  <Form> (3,034)
free base

>  <CAS> (3,034)
1358-76-5

$$$$
S9275 Isoguanosine.cdx
csChFnd80/07292114242D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,035)
4472

>  <Formula> (3,035)
C10H13N5O5

>  <MolWeight> (3,035)
283.24072

>  <Cat> (3,035)
S9275

>  <Name> (3,035)
Isoguanosine

>  <Form> (3,035)
free base

>  <CAS> (3,035)
1818-71-9

$$$$

csChFnd80/07292114242D

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 19  3  2  0  0  0  0
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M  END
>  <Mol_ID> (3,036)
4473

>  <Formula> (3,036)
C19H21N3O2S

>  <MolWeight> (3,036)
355.45394

>  <Cat> (3,036)
S2070

>  <Name> (3,036)
ISCK03

>  <Synonyms> (3,036)
N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (3,036)
c-Kit

>  <Form> (3,036)
Free Base

>  <CAS> (3,036)
945526-43-2

>  <URL> (3,036)
http://www.selleck.cn/products/isck03.html

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/07292114242D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,037)
4477

>  <Formula> (3,037)
C20H18O5

>  <MolWeight> (3,037)
338.35392

>  <Cat> (3,037)
S9280

>  <Name> (3,037)
Demethoxycurcumin

>  <Form> (3,037)
free base

>  <CAS> (3,037)
22608-11-3

$$$$
S9284 Aloesin.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (3,038)
4481

>  <Formula> (3,038)
C19H22O9

>  <MolWeight> (3,038)
394.37258

>  <Cat> (3,038)
S9284

>  <Name> (3,038)
Aloesin

>  <Form> (3,038)
free base

>  <CAS> (3,038)
30861-27-9

$$$$
S9285 Fargesin.cdx
csChFnd80/07292114242D

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$$$$
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M  END
>  <Mol_ID> (3,048)
4494

>  <Formula> (3,048)
C36H62O9

>  <MolWeight> (3,048)
638.87208

>  <Cat> (3,048)
S9299

>  <Name> (3,048)
Ginsenoside F1

>  <Form> (3,048)
free base

>  <CAS> (3,048)
53963-43-2

$$$$
S9302 Polyphyllin VI.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,049)
4496

>  <Formula> (3,049)
C39H62O13

>  <MolWeight> (3,049)
738.90178

>  <Cat> (3,049)
S9302

>  <Name> (3,049)
Polyphyllin VI

>  <Form> (3,049)
free base

>  <CAS> (3,049)
55916-51-3

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,050)
4498

>  <Formula> (3,050)
C17H26O11

>  <MolWeight> (3,050)
406.38174

>  <Cat> (3,050)
S9307

>  <Name> (3,050)
Shanzhiside methyl ester

>  <Form> (3,050)
free base

>  <CAS> (3,050)
64421-28-9

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/07292114242D

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Cyanidin-3-O-glucoside chloride

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free base

>  <CAS> (3,051)
7084-24-4

$$$$
S9313 Atractylenolide III.cdx
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S9313

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Atractylenolide III

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free base

>  <CAS> (3,052)
73030-71-4

$$$$
S9314 Atractylenolide II.cdx
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>  <Name> (3,053)
Atractylenolide II

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free base

>  <CAS> (3,053)
73069-14-4

$$$$
S9318 (20R)-Ginsenoside Rh1.cdx
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>  <Formula> (3,054)
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>  <MolWeight> (3,054)
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>  <Cat> (3,054)
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(20R)-Ginsenoside Rh1

>  <Form> (3,054)
free base

>  <CAS> (3,054)
80952-71-2

$$$$
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M  END
>  <Mol_ID> (3,055)
4510

>  <Formula> (3,055)
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>  <MolWeight> (3,055)
421.44582

>  <Cat> (3,055)
S9321

>  <Name> (3,055)
Topotecan

>  <Form> (3,055)
free base

>  <CAS> (3,055)
123948-87-8

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,056)
4514

>  <Formula> (3,056)
C49H66N10O10S2

>  <MolWeight> (3,056)
1019.23934

>  <Cat> (3,056)
P1017

>  <Name> (3,056)
Octreotide Acetate

>  <Form> (3,056)
Acetate

>  <CAS> (3,056)
79517-01-4

$$$$
S5371 Ajmaline.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,057)
4516

>  <Formula> (3,057)
C20H26N2O2

>  <MolWeight> (3,057)
326.43264

>  <Cat> (3,057)
S5371

>  <Name> (3,057)
Ajmaline

>  <Target> (3,057)
"Potassium Channel
Sodium Channel"

>  <Form> (3,057)
free base

>  <CAS> (3,057)
898839

>  <URL> (3,057)
http://selleckchem.com/products/.html

$$$$
S5372 Methyl Aminolevulinate Hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,058)
4517

>  <Formula> (3,058)
C6H12ClNO3

>  <MolWeight> (3,058)
181.61738

>  <Cat> (3,058)
S5372

>  <Name> (3,058)
Methyl Aminolevulinate Hydrochloride

>  <Target> (3,058)
Others

>  <Form> (3,058)
free base

>  <CAS> (3,058)
79416-27-6 

>  <URL> (3,058)
http://selleckchem.com/products/.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/07292114242D

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 13 14  1  0  0  0  0
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 15 20  2  0  0  0  0
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  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (3,059)
4519

>  <Formula> (3,059)
C18H19Cl2NS

>  <MolWeight> (3,059)
352.32116

>  <Cat> (3,059)
S5399

>  <Name> (3,059)
Chlorprothixene hydrochloride

>  <Target> (3,059)
AmpC Beta-Lactamase

>  <Form> (3,059)
free base

>  <CAS> (3,059)
6469-93-8

>  <URL> (3,059)
http://selleckchem.com/products/.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/07292114242D

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    6.3441    8.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    7.7399    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
  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  7  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
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,060)
4521

>  <Formula> (3,060)
C19H17N2NaO4S

>  <MolWeight> (3,060)
392.40405

>  <Cat> (3,060)
S5418

>  <Name> (3,060)
Parecoxib Sodium

>  <Target> (3,060)
calcium channel

>  <Form> (3,060)
free base

>  <CAS> (3,060)
198470-85-8

>  <URL> (3,060)
http://selleckchem.com/products/.html

$$$$
S5533 Tobramycin sulfate.cdx
csChFnd80/07292114242D

 93 92  0  0  0  0  0  0  0  0999 V2000
   10.9038   16.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9156   17.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1633   18.3469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,061)
4523

>  <Formula> (3,061)
C36H84N10O38S5

>  <MolWeight> (3,061)
1425.42136

>  <Cat> (3,061)
S5533

>  <Name> (3,061)
Tobramycin sulfate

>  <Form> (3,061)
free base

>  <CAS> (3,061)
79645-27-5

$$$$
S5592 Vitamin A.cdx
csChFnd80/07292114242D

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   13.3683    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1535    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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4526

>  <Formula> (3,062)
C20H30O

>  <MolWeight> (3,062)
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>  <Cat> (3,062)
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>  <Name> (3,062)
Vitamin A

>  <Target> (3,062)
Others

>  <Form> (3,062)
free base

>  <CAS> (3,062)
68-26-8

>  <URL> (3,062)
http://selleckchem.com/products/.html

$$$$
S5278 Tedizolid.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (3,063)
4528

>  <Formula> (3,063)
C17H15FN6O3

>  <MolWeight> (3,063)
370.3378032

>  <Cat> (3,063)
S5278

>  <Name> (3,063)
Tedizolid

>  <Target> (3,063)
Bacterial

>  <CAS> (3,063)
856866-72-3

>  <URL> (3,063)
http://selleckchem.com/products/.html

$$$$
S5370 10-Hydroxydecanoic acid.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,064)
4529

>  <Formula> (3,064)
C10H20O3

>  <MolWeight> (3,064)
188.264

>  <Cat> (3,064)
S5370

>  <Name> (3,064)
10-Hydroxydecanoic acid

>  <Target> (3,064)
Others

>  <Form> (3,064)
free base

>  <CAS> (3,064)
1679-53-4

>  <URL> (3,064)
http://selleckchem.com/products/.html

$$$$
S5535 Moxifloxacin.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (3,065)
4532

>  <Formula> (3,065)
C21H24FN3O4

>  <MolWeight> (3,065)
401.4313632

>  <Cat> (3,065)
S5535

>  <Name> (3,065)
 Moxifloxacin

>  <Form> (3,065)
free base

>  <CAS> (3,065)
151096-09-2

$$$$
S5548 7-Hydroxy-4-chromone.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (3,066)
4533

>  <Formula> (3,066)
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>  <MolWeight> (3,066)
162.14214

>  <Cat> (3,066)
S5548

>  <Name> (3,066)
7-Hydroxy-4-chromone

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Src

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free base

>  <CAS> (3,066)
59887-89-7

>  <URL> (3,066)
http://selleckchem.com/products/.html

$$$$
S5564 Xylazine.cdx
csChFnd80/07292114242D

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4534

>  <Formula> (3,067)
C12H16N2S

>  <MolWeight> (3,067)
220.33384

>  <Cat> (3,067)
S5564

>  <Name> (3,067)
Xylazine

>  <Target> (3,067)
Adrenergic Receptor

>  <Form> (3,067)
free base

>  <CAS> (3,067)
7361-61-7

>  <URL> (3,067)
http://selleckchem.com/products/.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/07292114242D

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

$$$$
S5392 Mepivacaine.cdx
csChFnd80/07292114242D

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Mepivacaine

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Sodium Channel

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free base

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96-88-8 

>  <URL> (3,069)
http://selleckchem.com/products/.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/07292114242D

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4544

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>  <Name> (3,070)
Lomefloxacin

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>  <Form> (3,070)
free base

>  <CAS> (3,070)
98079-51-7

>  <URL> (3,070)
http://selleckchem.com/products/.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/07292114242D

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>  <MolWeight> (3,071)
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>  <Cat> (3,071)
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>  <Name> (3,071)
Trimebutine maleate

>  <Target> (3,071)
Lamin A Splicing

>  <CAS> (3,071)
34140-59-5

>  <URL> (3,071)
http://selleckchem.com/products/.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/07292114242D

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>  <Formula> (3,072)
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>  <MolWeight> (3,072)
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>  <Cat> (3,072)
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>  <Name> (3,072)
Ethyl caffeate

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Cox-2, iNOS, NOS II, and PGE2

>  <CAS> (3,072)
102-37-4

>  <URL> (3,072)
http://selleckchem.com/products/.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/07292114242D

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A   36
?0.5H2O?
M  END
>  <Mol_ID> (3,073)
4550

>  <Formula> (3,073)
C24H29N2O8PR

>  <MolWeight> (3,073)
504.469421

>  <Cat> (3,073)
S5703

>  <Name> (3,073)
Carvedilol Phosphate

>  <Target> (3,073)
Others

>  <Form> (3,073)
free base

>  <CAS> (3,073)
610309-89-2 

>  <URL> (3,073)
http://selleckchem.com/products/.html

$$$$
S5287 Tiletamine Hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,074)
4554

>  <Formula> (3,074)
C12H18ClNOS

>  <MolWeight> (3,074)
259.79542

>  <Cat> (3,074)
S5287

>  <Name> (3,074)
Tiletamine Hydrochloride

>  <Target> (3,074)
ER-alpha

>  <CAS> (3,074)
14176-50-2

>  <URL> (3,074)
http://selleckchem.com/products/.html

$$$$
S5288 Estropipate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,075)
4555

>  <Formula> (3,075)
C22H32N2O5S

>  <MolWeight> (3,075)
436.56488

>  <Cat> (3,075)
S5288

>  <Name> (3,075)
Estropipate

>  <Target> (3,075)
Estrogen Receptor/ERR

>  <CAS> (3,075)
7280-37-7

>  <URL> (3,075)
http://selleckchem.com/products/.html

$$$$
S5303 N-Acetyl-DL-phenylalanine.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (3,076)
4556

>  <Formula> (3,076)
C11H13NO3

>  <MolWeight> (3,076)
207.22582

>  <Cat> (3,076)
S5303

>  <Name> (3,076)
N-Acetyl-DL-phenylalanine

>  <Synonyms> (3,076)
"2-acetamido-3-phenylpropanoic acid
Ac-DL-Phe-OH
N-acetylphenylalanine
N-acetylphenylalanine, (D)-

>  <Target> (3,076)
Others

>  <CAS> (3,076)
2901-75-9

>  <URL> (3,076)
http://selleckchem.com/products/.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,077)
4560

>  <Formula> (3,077)
C25H33Cl2N5O2

>  <MolWeight> (3,077)
506.46782

>  <Cat> (3,077)
S5398

>  <Name> (3,077)
Nefazodone hydrochloride

>  <Target> (3,077)
5-HT Receptor

>  <Form> (3,077)
free base

>  <CAS> (3,077)
82752-99-6

>  <URL> (3,077)
http://selleckchem.com/products/.html

$$$$
S5577 6-Biopterin.cdx
csChFnd80/07292114242D

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    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,078)
4562

>  <Formula> (3,078)
C9H11N5O3

>  <MolWeight> (3,078)
237.21534

>  <Cat> (3,078)
S5577

>  <Name> (3,078)
6-Biopterin

>  <Target> (3,078)
"NO Synthase
Endogenous Metabolite"

>  <Form> (3,078)
free base

>  <CAS> (3,078)
22150-76-1
22150-76-1

>  <URL> (3,078)
http://selleckchem.com/products/.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/07292114242D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4180    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0743    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    2.8584    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
    8.4889    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,079)
4565

>  <Formula> (3,079)
C10H14O2

>  <MolWeight> (3,079)
166.21696

>  <Cat> (3,079)
S4997

>  <Name> (3,079)
4-Butylresorcinol

>  <Target> (3,079)
Tyrosinase

>  <CAS> (3,079)
18979-61-8

>  <URL> (3,079)
http://selleckchem.com/products/.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6468    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (3,080)
4566

>  <Formula> (3,080)
C14H14N2O

>  <MolWeight> (3,080)
226.27376

>  <Cat> (3,080)
S5416

>  <Name> (3,080)
Metyrapone

>  <Target> (3,080)
"Cytochrome P450
Autophagy"

>  <Form> (3,080)
free base

>  <CAS> (3,080)
54-36-4

>  <URL> (3,080)
http://selleckchem.com/products/.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/07292114242D

 46 49  0  0  0  0  0  0  0  0999 V2000
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   13.8343    7.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1873    7.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1772    6.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8246    5.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4690    4.9548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792    5.9447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1249    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4800    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469    9.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7800    8.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5322    7.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5221    6.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9578    5.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1358    6.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7806    7.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3761    7.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8845    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,081)
4569

>  <Formula> (3,081)
C25H26N9NaO8S2

>  <MolWeight> (3,081)
667.64921

>  <Cat> (3,081)
S5487

>  <Name> (3,081)
Cefoperazone sodium

>  <Target> (3,081)
PPARd

>  <Form> (3,081)
free base

>  <CAS> (3,081)
62893-20-3

>  <URL> (3,081)
http://selleckchem.com/products/.html

$$$$
S5488 Fluorescein.cdx
csChFnd80/07292114242D

 25 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,082)
4570

>  <Formula> (3,082)
C20H12O5

>  <MolWeight> (3,082)
332.30628

>  <Cat> (3,082)
S5488

>  <Name> (3,082)
Fluorescein

>  <Target> (3,082)
Fluorescent Dyes/Probes

>  <Form> (3,082)
free base

>  <CAS> (3,082)
153954

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

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87-81-0 

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S5600 Flavokawain A.cdx
csChFnd80/07292114242D

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3420-72-2

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$$$$
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>  <Cat> (3,087)
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>  <Name> (3,087)
Chicago Sky Blue 6B

>  <Target> (3,087)
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>  <Form> (3,087)
free base

>  <CAS> (3,087)
259444

>  <URL> (3,087)
http://selleckchem.com/products/.html

$$$$
S5706 Edetate Trisodium.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,088)
4583

>  <Formula> (3,088)
C10H13N2Na3O8

>  <MolWeight> (3,088)
358.18813

>  <Cat> (3,088)
S5706

>  <Name> (3,088)
Edetate Trisodium

>  <Target> (3,088)
Others

>  <Form> (3,088)
free base

>  <CAS> (3,088)
150-38-9 

>  <URL> (3,088)
http://selleckchem.com/products/.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,089)
4586

>  <Formula> (3,089)
C17H26N2O

>  <MolWeight> (3,089)
274.40114

>  <Cat> (3,089)
S5504

>  <Name> (3,089)
Ropivacaine

>  <Target> (3,089)
Potassium Channel

>  <CAS> (3,089)
84057-95-4

>  <URL> (3,089)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/07292114242D

 25 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,090)
4592

>  <Formula> (3,090)
C20H18NO4+

>  <MolWeight> (3,090)
336.36122

>  <Cat> (3,090)
S9046

>  <Name> (3,090)
Berberine

>  <Form> (3,090)
free base

>  <CAS> (3,090)
2086-83-1

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/07292114242D

 23 22  0  0  0  0  0  0  0  0999 V2000
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  9 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,091)
4593

>  <Formula> (3,091)
C14H22ClN3O5

>  <MolWeight> (3,091)
347.79458

>  <Cat> (3,091)
S9047

>  <Name> (3,091)
Leonurine Hydrochloride

>  <Form> (3,091)
free base

>  <CAS> (3,091)
24735-18-0

$$$$
S9027 Corynoxine.cdx
csChFnd80/07292114242D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,092)
4594

>  <Formula> (3,092)
C22H28N2O4

>  <MolWeight> (3,092)
384.46872

>  <Cat> (3,092)
S9027

>  <Name> (3,092)
Corynoxine

>  <Form> (3,092)
free base

>  <CAS> (3,092)
6877-32-3

$$$$
S9038 Calycosin.cdx
csChFnd80/07292114242D

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20575-57-9

$$$$
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>  <MolWeight> (3,094)
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>  <Cat> (3,094)
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>  <Name> (3,094)
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free base

>  <CAS> (3,094)
4547-24-4

$$$$
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Ambroxol

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>  <CAS> (3,095)
18683-91-5

>  <URL> (3,095)
http://selleckchem.com/products/.html

$$$$
S9024 AKBA.cdx
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>  <MolWeight> (3,096)
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>  <Cat> (3,096)
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>  <Name> (3,096)
AKBA

>  <CAS> (3,096)
67416-61-9

$$$$
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2447-54-3

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/07292114242D

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>  <Formula> (3,098)
C36H62O8

>  <MolWeight> (3,098)
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>  <Cat> (3,098)
S9036

>  <Name> (3,098)
(20R)Ginsenoside Rh2

>  <Form> (3,098)
free base

>  <CAS> (3,098)
112246-15-8

$$$$
S9042 Wedelolactone.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (3,099)
4604

>  <Formula> (3,099)
C16H10O7

>  <MolWeight> (3,099)
314.2464

>  <Cat> (3,099)
S9042

>  <Name> (3,099)
Wedelolactone

>  <Form> (3,099)
free base

>  <CAS> (3,099)
524-12-9

$$$$
S9009 23-Hydroxybetulinic acid.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (3,100)
4606

>  <Formula> (3,100)
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>  <MolWeight> (3,100)
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>  <Cat> (3,100)
S9009

>  <Name> (3,100)
23-Hydroxybetulinic acid

>  <Form> (3,100)
free base

>  <CAS> (3,100)
85999-40-2

$$$$
S9017 Columbianadin.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,101)
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>  <MolWeight> (3,101)
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>  <Cat> (3,101)
S9017

>  <Name> (3,101)
Columbianadin

>  <Form> (3,101)
free base

>  <CAS> (3,101)
5058-13-9

$$$$
S9018 Luteoloside.cdx
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>  <Mol_ID> (3,102)
4611

>  <Formula> (3,102)
C21H20O11

>  <MolWeight> (3,102)
448.3769

>  <Cat> (3,102)
S9018

>  <Name> (3,102)
Luteoloside

>  <Form> (3,102)
free base

>  <CAS> (3,102)
1268798

$$$$
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csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,103)
4613

>  <Formula> (3,103)
C42H72O13

>  <MolWeight> (3,103)
785.01328

>  <Cat> (3,103)
S9021

>  <Name> (3,103)
(20R)Ginsenoside Rg3

>  <Form> (3,103)
free base

>  <CAS> (3,103)
38243-03-7

$$$$
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M  END
>  <Mol_ID> (3,104)
4614

>  <Formula> (3,104)
C42H72O13

>  <MolWeight> (3,104)
785.01328

>  <Cat> (3,104)
S9022

>  <Name> (3,104)
20S-Ginsenoside Rg3

>  <Form> (3,104)
free base

>  <CAS> (3,104)
14197-60-5

$$$$
S9040 Maslinic acid.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,105)
4615

>  <Formula> (3,105)
C30H48O4

>  <MolWeight> (3,105)
472.69972

>  <Cat> (3,105)
S9040

>  <Name> (3,105)
Maslinic acid

>  <Form> (3,105)
free base

>  <CAS> (3,105)
4373-41-5

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,106)
4616

>  <Formula> (3,106)
C17H24Cl2N4O

>  <MolWeight> (3,106)
371.30466

>  <Cat> (3,106)
S5663

>  <Name> (3,106)
Minaprine dihydrochloride

>  <Target> (3,106)
Others

>  <Form> (3,106)
free base

>  <CAS> (3,106)
25905-77-5

>  <URL> (3,106)
http://selleckchem.com/products/.html

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/07292114242D

  7  5  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,107)
4618

>  <Formula> (3,107)
C3H9NO3

>  <MolWeight> (3,107)
107.10846

>  <Cat> (3,107)
S5625

>  <Name> (3,107)
Ammonium lactate

>  <Target> (3,107)
Nucleoprotein (Rift valley fever virus (STRA

>  <Form> (3,107)
free base

>  <CAS> (3,107)
515-98-0

>  <URL> (3,107)
http://selleckchem.com/products/.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (3,108)
4621

>  <Formula> (3,108)
C44H43ClN2O8

>  <MolWeight> (3,108)
763.27382

>  <Cat> (3,108)
S5649

>  <Name> (3,108)
Hydroxyzine pamoate

>  <Target> (3,108)
H1-receptor

>  <Form> (3,108)
free base

>  <CAS> (3,108)
10246-75-0

>  <URL> (3,108)
http://selleckchem.com/products/.html

$$$$
S5660 Clodronate disodium tetrahydrate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,109)
4622

>  <Formula> (3,109)
CH10Cl2Na2O10P2

>  <MolWeight> (3,109)
360.917162

>  <Cat> (3,109)
S5660

>  <Name> (3,109)
Clodronate disodium tetrahydrate

>  <Target> (3,109)
Others

>  <Form> (3,109)
free base

>  <CAS> (3,109)
88416-50-6

>  <URL> (3,109)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,110)
4623

>  <Formula> (3,110)
C16H14N2O2

>  <MolWeight> (3,110)
266.29456

>  <Cat> (3,110)
S2115

>  <Name> (3,110)
RG 13022

>  <Synonyms> (3,110)
Tyrphostin RG13022

>  <Target> (3,110)
EGFR

>  <Form> (3,110)
Free Base

>  <CAS> (3,110)
136831-48-6

>  <URL> (3,110)
http://www.selleck.cn/products/rg-13022.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,111)
4624

>  <Formula> (3,111)
C13H22N4O3S

>  <MolWeight> (3,111)
314.40378

>  <Cat> (3,111)
S5662

>  <Name> (3,111)
Ranitidine

>  <Target> (3,111)
Histamine Receptor

>  <Form> (3,111)
free base

>  <CAS> (3,111)
66357-35-5

>  <URL> (3,111)
http://selleckchem.com/products/.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,112)
4625

>  <Formula> (3,112)
C18H24ClNO

>  <MolWeight> (3,112)
305.84226

>  <Cat> (3,112)
S5664

>  <Name> (3,112)
Orphenadrine Hydrochloride

>  <Target> (3,112)
Others

>  <Form> (3,112)
free base

>  <CAS> (3,112)
341-69-5

>  <URL> (3,112)
http://selleckchem.com/products/.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (3,113)
4629

>  <Formula> (3,113)
C18H36O2

>  <MolWeight> (3,113)
284.47724

>  <Cat> (3,113)
S5733

>  <Name> (3,113)
Stearic acid

>  <Target> (3,113)
NF-kB

>  <Form> (3,113)
free base

>  <CAS> (3,113)
21128

>  <URL> (3,113)
http://selleckchem.com/products/.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/07292114242D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,114)
4630

>  <Formula> (3,114)
C18H16O5

>  <MolWeight> (3,114)
312.31664

>  <Cat> (3,114)
S9328

>  <Name> (3,114)
5,6,7-Trimethoxyflavone

>  <Form> (3,114)
free base

>  <CAS> (3,114)
973-67-1

$$$$
S9339 S-(-)-Cotinine.cdx
csChFnd80/07292114242D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.6814    2.1911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,115)
4631

>  <Formula> (3,115)
C10H12N2O

>  <MolWeight> (3,115)
176.21508

>  <Cat> (3,115)
S9339

>  <Name> (3,115)
S-(-)-Cotinine

>  <Form> (3,115)
free base

>  <CAS> (3,115)
486-56-6

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/07292114242D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,116)
4632

>  <Formula> (3,116)
C11H12O4

>  <MolWeight> (3,116)
208.21058

>  <Cat> (3,116)
S9341

>  <Name> (3,116)
3,4-Dimethoxycinnamic acid

>  <Form> (3,116)
free base

>  <CAS> (3,116)
2316-26-9

$$$$
S9353 L-serine.cdx
csChFnd80/07292114242D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    1.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6280    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6280    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,117)
4637

>  <Formula> (3,117)
C3H7NO3

>  <MolWeight> (3,117)
105.09258

>  <Cat> (3,117)
S9353

>  <Name> (3,117)
L-serine

>  <Form> (3,117)
free base

>  <CAS> (3,117)
56-45-1

$$$$
S9359 Anthraquinone-2-carboxylic Acid.cdx
csChFnd80/07292114242D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8412    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,118)
4638

>  <Formula> (3,118)
C15H8O4

>  <MolWeight> (3,118)
252.22162

>  <Cat> (3,118)
S9359

>  <Name> (3,118)
Anthraquinone-2-carboxylic Acid

>  <Form> (3,118)
free base

>  <CAS> (3,118)
117-78-2

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/07292114242D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4327    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2197    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2149    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0016    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,119)
4643

>  <Formula> (3,119)
C9H8O2

>  <MolWeight> (3,119)
148.15862

>  <Cat> (3,119)
S9379

>  <Name> (3,119)
Dihydrocoumarin

>  <Form> (3,119)
free base

>  <CAS> (3,119)
119-84-6

$$$$
S5725 Pempidine.cdx
csChFnd80/07292114242D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,120)
4646

>  <Formula> (3,120)
C10H21N

>  <MolWeight> (3,120)
155.28044

>  <Cat> (3,120)
S5725

>  <Name> (3,120)
Pempidine

>  <Target> (3,120)
Others

>  <Form> (3,120)
free base

>  <CAS> (3,120)
79-55-0 

>  <URL> (3,120)
http://selleckchem.com/products/.html

$$$$
S5729 Fosfosal.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,121)
4647

>  <Formula> (3,121)
C7H7O6P

>  <MolWeight> (3,121)
218.100641

>  <Cat> (3,121)
S5729

>  <Name> (3,121)
Fosfosal

>  <Target> (3,121)
GLI3

>  <Form> (3,121)
free base

>  <CAS> (3,121)
6064-83-1

>  <URL> (3,121)
http://selleckchem.com/products/.html

$$$$
S9338 Octyl gallate.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (3,122)
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Octyl gallate

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free base

>  <CAS> (3,122)
1034-01-1

$$$$
S9382 Thymine.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,123)
4654

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S9382

>  <Name> (3,123)
Thymine

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estrogen related receptor alpha

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free base

>  <CAS> (3,123)
65-71-4

$$$$
S5067 Losartan.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,124)
4659

>  <Formula> (3,124)
C22H23ClN6O

>  <MolWeight> (3,124)
422.91062

>  <Cat> (3,124)
S5067

>  <Name> (3,124)
Losartan

>  <Target> (3,124)
Angiotensin Receptor

>  <Form> (3,124)
free base

>  <CAS> (3,124)
114798-26-4

>  <URL> (3,124)
http://selleckchem.com/products/.html

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,125)
4662

>  <Formula> (3,125)
C43H44ClFN4O11S3

>  <MolWeight> (3,125)
943.4760632

>  <Cat> (3,125)
S5241

>  <Name> (3,125)
Lapatinib ditosylate monohydrate

>  <Synonyms> (3,125)
Tykerb Ditosylate

>  <Target> (3,125)
Others

>  <Form> (3,125)
ditosylate monohydrate

>  <CAS> (3,125)
388082-78-8

>  <URL> (3,125)
http://selleckchem.com/products/.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,126)
4663

>  <Formula> (3,126)
C22H27Cl2N7O2S

>  <MolWeight> (3,126)
524.46648

>  <Cat> (3,126)
S5254

>  <Name> (3,126)
Dasatinib hydrochloride

>  <Synonyms> (3,126)
BMS 354825 hydrochloride

>  <Target> (3,126)
Abl/Src

>  <Form> (3,126)
hydrochloride 

>  <CAS> (3,126)
854001-07-3

>  <URL> (3,126)
http://selleckchem.com/products/.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,127)
4665

>  <Formula> (3,127)
C26H33ClN2O5

>  <MolWeight> (3,127)
489.00362

>  <Cat> (3,127)
S5728

>  <Name> (3,127)
Delapril Hydrochloride

>  <Target> (3,127)
RXRA

>  <Form> (3,127)
hydrochloride 

>  <CAS> (3,127)
83435-67-0 

>  <URL> (3,127)
http://selleckchem.com/products/.html

$$$$
GI254023X.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,128)
4667

>  <Formula> (3,128)
C21H33N3O4

>  <MolWeight> (3,128)
391.50442

>  <Cat> (3,128)
S8660

>  <Name> (3,128)
GI254023X

>  <Synonyms> (3,128)
GI 4023

>  <Target> (3,128)
Immunology & Inflammation related

>  <Form> (3,128)
free base

>  <CAS> (3,128)
260264-93-5

>  <URL> (3,128)
http://selleckchem.com/products/gi254023x.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/07292114242D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,129)
4669

>  <Formula> (3,129)
C24H28N2O3

>  <MolWeight> (3,129)
392.49072

>  <Cat> (3,129)
S5654

>  <Name> (3,129)
Indacaterol

>  <Synonyms> (3,129)
N/A

>  <Target> (3,129)
Adrenergic Receptor

>  <Form> (3,129)
free base

>  <CAS> (3,129)
312753-06-3

>  <URL> (3,129)
http://selleckchem.com/products/indacaterol.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/07292114242D

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  2  1  1  0  0  0  0
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 19  6  1  0  0  0  0
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 20  8  1  0  0  0  0
 24  8  2  0  0  0  0
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 13  9  1  0  0  0  0
 23  9  2  0  0  0  0
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 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,130)
4671

>  <Formula> (3,130)
C22H24N3NaO7S

>  <MolWeight> (3,130)
497.49663

>  <Cat> (3,130)
S5657

>  <Name> (3,130)
Ertapenem sodium

>  <Synonyms> (3,130)
MK826

>  <Target> (3,130)
Anti-infection

>  <Form> (3,130)
sodium salt

>  <CAS> (3,130)
153773-82-1

>  <URL> (3,130)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5659 Emedastine.cdx
csChFnd80/07292114242D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,131)
4672

>  <Formula> (3,131)
C17H26N4O

>  <MolWeight> (3,131)
302.41454

>  <Cat> (3,131)
S5659

>  <Name> (3,131)
Emedastine

>  <Synonyms> (3,131)
N/A

>  <Target> (3,131)
Histamine Receptor

>  <Form> (3,131)
free base

>  <CAS> (3,131)
87233-61-2

>  <URL> (3,131)
http://selleckchem.com/products/emedastine.html

$$$$
S5705 Raceanisodamine.cdx
csChFnd80/07292114242D

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 19  1  1  0  0  0  0
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M  END
>  <Mol_ID> (3,132)
4675

>  <Formula> (3,132)
C17H23NO4

>  <MolWeight> (3,132)
305.36882

>  <Cat> (3,132)
S5705

>  <Name> (3,132)
Raceanisodamine

>  <Synonyms> (3,132)
7¦Â-Hydroxyhyoscyamine

>  <Target> (3,132)
Others

>  <Form> (3,132)
free base

>  <CAS> (3,132)
17659-49-3

>  <URL> (3,132)
http://selleckchem.com/products/raceanisodamine.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/07292114242D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,133)
4676

>  <Formula> (3,133)
C21H28O2

>  <MolWeight> (3,133)
312.44582

>  <Cat> (3,133)
S5709

>  <Name> (3,133)
Norgestrel

>  <Target> (3,133)
CDK

>  <Form> (3,133)
free base

>  <CAS> (3,133)
6533-00-2 

>  <URL> (3,133)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,134)
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>  <Formula> (3,134)
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>  <MolWeight> (3,134)
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>  <Cat> (3,134)
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>  <Name> (3,134)
Deracoxib

>  <Synonyms> (3,134)
SC-046

>  <Target> (3,134)
COX

>  <Form> (3,134)
free base

>  <CAS> (3,134)
169590-41-4 

>  <URL> (3,134)
http://selleckchem.com/products/deracoxib.html

$$$$
S5714 lurasidone.cdx
csChFnd80/07292114242D

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>  <Formula> (3,135)
C28H36N4O2S

>  <MolWeight> (3,135)
492.67604

>  <Cat> (3,135)
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>  <Name> (3,135)
lurasidone

>  <Synonyms> (3,135)
SM-13496

>  <Target> (3,135)
Dopamine Receptor,5-HT Receptor

>  <Form> (3,135)
free base

>  <CAS> (3,135)
367514-87-2

>  <URL> (3,135)
http://selleckchem.com/products/lurasidone.html

$$$$
S5716 Abemaciclib.cdx
csChFnd80/07292114242D

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>  <Formula> (3,136)
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>  <MolWeight> (3,136)
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>  <Cat> (3,136)
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>  <Name> (3,136)
Abemaciclib

>  <Synonyms> (3,136)
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>  <Target> (3,136)
CDK

>  <Form> (3,136)
free base

>  <CAS> (3,136)
1231929-97-7 

>  <URL> (3,136)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5717 Acetohexamide.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (3,137)
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>  <Formula> (3,137)
C15H20N2O4S

>  <MolWeight> (3,137)
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>  <Cat> (3,137)
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>  <Name> (3,137)
Acetohexamide

>  <Synonyms> (3,137)
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>  <Target> (3,137)
Others

>  <Form> (3,137)
free base

>  <CAS> (3,137)
968-81-0

>  <URL> (3,137)
http://selleckchem.com/products/acetohexamide.html

$$$$
Verinurad (RDEA3170).cdx
csChFnd80/07292114242D

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N/A

>  <Target> (3,138)
Others

>  <Form> (3,138)
free base

>  <CAS> (3,138)
1352792-74-5

>  <URL> (3,138)
http://selleckchem.com/products/verinurad-rdea3170.html

$$$$
S5476 Rolapitant.cdx
csChFnd80/07292114242D

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Rolapitant

>  <Target> (3,139)
NK1-receptor

>  <CAS> (3,139)
552292-08-7

>  <URL> (3,139)
https://www.selleckchem.com/products/rolapitant.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/07292114242D

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>  <Formula> (3,140)
C21H19N3O5

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>  <Cat> (3,140)
S5667

>  <Name> (3,140)
Fruquintinib

>  <Target> (3,140)
VEGFRs

>  <CAS> (3,140)
1194506-26-7

>  <URL> (3,140)
https://www.selleckchem.com/products/fruquintinib.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/07292114242D

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>  <Mol_ID> (3,141)
4687

>  <Formula> (3,141)
C20H21N3O2

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>  <Cat> (3,141)
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>  <Name> (3,141)
Tubastatin A

>  <Target> (3,141)
others

>  <CAS> (3,141)
1252003-15-8

>  <URL> (3,141)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (3,142)
4688

>  <Formula> (3,142)
C18H18O2

>  <MolWeight> (3,142)
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>  <Cat> (3,142)
S1858

>  <Name> (3,142)
Dienestrol 

>  <Synonyms> (3,142)
Restrol

>  <Target> (3,142)
Others

>  <Form> (3,142)
Free Base

>  <CAS> (3,142)
84-17-3

>  <URL> (3,142)
http://www.selleckchem.com/products/Dienestrol(Restrol).html

$$$$

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M  END
>  <Mol_ID> (3,143)
4691

>  <Formula> (3,143)
C30H34N4O2

>  <MolWeight> (3,143)
482.61656

>  <Cat> (3,143)
S2762

>  <Name> (3,143)
Alectinib (CH5424802)

>  <Synonyms> (3,143)
AF-802,RG-7853

>  <Target> (3,143)
ALK

>  <Form> (3,143)
Free Base

>  <CAS> (3,143)
1256580-46-7

>  <URL> (3,143)
http://www.selleckchem.com/products/ch5424802.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,144)
4692

>  <Formula> (3,144)
C20H34AuO9PS

>  <MolWeight> (3,144)
678.483871

>  <Cat> (3,144)
S4307

>  <Name> (3,144)
Auranofin

>  <Synonyms> (3,144)
SKF39162

>  <Target> (3,144)
Others

>  <Form> (3,144)
Free Base

>  <CAS> (3,144)
34031-32-8

>  <URL> (3,144)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,145)
4693

>  <Formula> (3,145)
C33H44BrN5O8S

>  <MolWeight> (3,145)
750.70016

>  <Cat> (3,145)
S4309

>  <Name> (3,145)
Bromocriptine Mesylate

>  <Synonyms> (3,145)
N/A

>  <Target> (3,145)
Others

>  <Form> (3,145)
Mesylate

>  <CAS> (3,145)
22260-51-1

>  <URL> (3,145)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,146)
4695

>  <Formula> (3,146)
C13H16Cl3NO

>  <MolWeight> (3,146)
308.63124

>  <Cat> (3,146)
S4317

>  <Name> (3,146)
Clorgyline HCl

>  <Synonyms> (3,146)
N/A

>  <Target> (3,146)
Others

>  <Form> (3,146)
hydrochloride

>  <CAS> (3,146)
17780-75-5

>  <URL> (3,146)
http://www.selleckchem.com/products/clorgyline-hcl.html

$$$$

csChFnd80/07292114242D

 16 15  0  0  0  0  0  0  0  0999 V2000
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    5.6000    5.6297    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
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 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  1  0  0  0  0
M  END
>  <Mol_ID> (3,147)
4701

>  <Formula> (3,147)
C11H18ClNO3

>  <MolWeight> (3,147)
247.71852

>  <Cat> (3,147)
S4338

>  <Name> (3,147)
Methoxamine HCl

>  <Synonyms> (3,147)
Vasoxine HCl

>  <Target> (3,147)
Others

>  <Form> (3,147)
Hydrochloride

>  <CAS> (3,147)
61-16-5

>  <URL> (3,147)
http://www.selleckchem.com/products/methoxamine-hcl.html

$$$$

csChFnd80/07292114242D

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  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 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> (3,148)
4702

>  <Formula> (3,148)
C15H24ClNO3

>  <MolWeight> (3,148)
301.80896

>  <Cat> (3,148)
S4344

>  <Name> (3,148)
Oxprenolol HCl

>  <Synonyms> (3,148)
N/A

>  <Target> (3,148)
Others

>  <Form> (3,148)
hydrochloride

>  <CAS> (3,148)
6452-73-9

>  <URL> (3,148)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,149)
4703

>  <Formula> (3,149)
C72H85N19O18S5

>  <MolWeight> (3,149)
1664.8868

>  <Cat> (3,149)
S4354

>  <Name> (3,149)
Thiostrepton

>  <Synonyms> (3,149)
Alaninamide, Bryamycin, Thiactin

>  <Target> (3,149)
Others

>  <Form> (3,149)
Free Base

>  <CAS> (3,149)
1393-48-2

>  <URL> (3,149)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/07292114242D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,150)
4705

>  <Formula> (3,150)
C24H26N2O6

>  <MolWeight> (3,150)
438.47304

>  <Cat> (3,150)
S4367

>  <Name> (3,150)
Suxibuzone

>  <Synonyms> (3,150)
N/A

>  <Target> (3,150)
Others

>  <Form> (3,150)
Free Base

>  <CAS> (3,150)
27470-51-5

>  <URL> (3,150)
http://www.selleckchem.com/products/suxibuzone.html

$$$$

csChFnd80/07292114242D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,151)
4707

>  <Formula> (3,151)
C23H34O5

>  <MolWeight> (3,151)
390.51306

>  <Cat> (3,151)
S4396

>  <Name> (3,151)
Digoxigenin

>  <Synonyms> (3,151)
Lanadigigenin

>  <Target> (3,151)
Others

>  <Form> (3,151)
Free Base

>  <CAS> (3,151)
1672-46-4

>  <URL> (3,151)
http://www.selleckchem.com/products/digoxigenin.html

$$$$

csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,152)
4709

>  <Formula> (3,152)
C14H20N2O2

>  <MolWeight> (3,152)
248.3208

>  <Cat> (3,152)
S4406

>  <Name> (3,152)
Pindolol

>  <Synonyms> (3,152)
N/A

>  <Target> (3,152)
Others

>  <Form> (3,152)
Free Base

>  <CAS> (3,152)
13523-86-9

>  <URL> (3,152)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/07292114242D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,153)
4712

>  <Formula> (3,153)
C9H11NO2

>  <MolWeight> (3,153)
165.18914

>  <Cat> (3,153)
S4524

>  <Name> (3,153)
2-Ethoxybenzamide

>  <Synonyms> (3,153)
Ethenzamide

>  <Target> (3,153)
Immunology & Inflamm

>  <Form> (3,153)
Free Base

>  <CAS> (3,153)
938-73-8

>  <URL> (3,153)
http://www.selleckchem.com/products/2-ethoxybenzamide.html

$$$$

csChFnd80/07292114242D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  1  4  2  0  0  0  0
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M  END
>  <Mol_ID> (3,154)
4713

>  <Formula> (3,154)
C8H15NO3

>  <MolWeight> (3,154)
173.2096

>  <Cat> (3,154)
S4534

>  <Name> (3,154)
6-Acetamidohexanoic acid

>  <Synonyms> (3,154)
6-Acetamidocaproic acid

>  <Target> (3,154)
Others

>  <Form> (3,154)
Free Base

>  <CAS> (3,154)
57-08-9

>  <URL> (3,154)
http://www.selleckchem.com/products/6-acetamidohexanoic-acid.html

$$$$

csChFnd80/07292114242D

 11 12  0  0  0  0  0  0  0  0999 V2000
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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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (3,155)
4714

>  <Formula> (3,155)
C9H7NO

>  <MolWeight> (3,155)
145.15798

>  <Cat> (3,155)
S4547

>  <Name> (3,155)
8-Hydroxyquinoline

>  <Synonyms> (3,155)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (3,155)
Anti-infection

>  <Form> (3,155)
Free Base

>  <CAS> (3,155)
148-24-3

>  <URL> (3,155)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/07292114242D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.2125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3314    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,156)
4720

>  <Formula> (3,156)
C4H7NO2S

>  <MolWeight> (3,156)
133.16888

>  <Cat> (3,156)
S4993

>  <Name> (3,156)
Timonacic

>  <Synonyms> (3,156)
Thiazolidine-4-carboxylic acid; Detoxepa; Hepalidine; 1,3-Thiazolidine-4-carboxylic acid

>  <Target> (3,156)
Others

>  <Form> (3,156)
Free Base

>  <CAS> (3,156)
444-27-9

>  <URL> (3,156)
http://www.selleckchem.com/products/timonacic.html

$$$$

csChFnd80/07292114242D

 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
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    5.9375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7800    5.9375    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 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
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (3,157)
4722

>  <Formula> (3,157)
C29H37N7O5S

>  <MolWeight> (3,157)
595.71298

>  <Cat> (3,157)
S5078

>  <Name> (3,157)
Osimertinib mesylate

>  <Synonyms> (3,157)
AZD9291 mesylate

>  <Target> (3,157)
EGFR

>  <Form> (3,157)
mesylate

>  <CAS> (3,157)
1421373-66-1

>  <URL> (3,157)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    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  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  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 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> (3,158)
4724

>  <Formula> (3,158)
C14H14O3

>  <MolWeight> (3,158)
230.25916

>  <Cat> (3,158)
S5177

>  <Name> (3,158)
Naproxen

>  <Synonyms> (3,158)
N/A

>  <Target> (3,158)
COX

>  <Form> (3,158)
Free Base

>  <CAS> (3,158)
22204-53-1

>  <URL> (3,158)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/07292114242D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  2  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 N   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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   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
    1.2124    4.2000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (3,159)
4728

>  <Formula> (3,159)
C6H10N2O5

>  <MolWeight> (3,159)
190.154

>  <Cat> (3,159)
S5301

>  <Name> (3,159)
Carglumic Acid

>  <Synonyms> (3,159)
Carbamylglutamic acid, Carbamino-L-glutamic acid, Ureidoglutaric acid, N-Carbamylglutamate

>  <Target> (3,159)
Others

>  <Form> (3,159)
Free Base

>  <CAS> (3,159)
1188-38-1

>  <URL> (3,159)
http://www.selleckchem.com/products/carglumic-acid.html

$$$$

csChFnd80/07292114242D

 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
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    3.0831    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1078    4.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077    0.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5078    4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3080    4.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7080    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    5.5426    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  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
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,160)
4731

>  <Formula> (3,160)
C19H17N4NaO2S

>  <MolWeight> (3,160)
388.41865

>  <Cat> (3,160)
S5502

>  <Name> (3,160)
Ilaprazole sodium

>  <Synonyms> (3,160)
IY-81149 sodium

>  <Target> (3,160)
Proton Pump

>  <Form> (3,160)
Sodium Salt

>  <CAS> (3,160)
172152-50-0

>  <URL> (3,160)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/07292114242D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 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
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 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
  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> (3,161)
4732

>  <Formula> (3,161)
C3H7NO2

>  <MolWeight> (3,161)
89.09318

>  <Cat> (3,161)
S5526

>  <Name> (3,161)
¦Â-Alanine

>  <Synonyms> (3,161)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (3,161)
Others

>  <Form> (3,161)
Free Base

>  <CAS> (3,161)
107-95-9

>  <URL> (3,161)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/07292114242D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    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
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (3,162)
4733

>  <Formula> (3,162)
C13H12Cl2O4

>  <MolWeight> (3,162)
303.13798

>  <Cat> (3,162)
S5561

>  <Name> (3,162)
Ethacrynic Acid

>  <Synonyms> (3,162)
N/A

>  <Target> (3,162)
Others

>  <Form> (3,162)
Free Base

>  <CAS> (3,162)
58-54-8

>  <URL> (3,162)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/07292114242D

 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
    2.4207    7.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    6.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    5.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (3,163)
4738

>  <Formula> (3,163)
C19H24ClNO

>  <MolWeight> (3,163)
317.85296

>  <Cat> (3,163)
S5656

>  <Name> (3,163)
Diphenylpyraline hydrochloride

>  <Synonyms> (3,163)
N/A

>  <Target> (3,163)
Histamine Receptor

>  <Form> (3,163)
hydrochloride

>  <CAS> (3,163)
132-18-3

>  <URL> (3,163)
http://www.selleckchem.com/products/diphenylpyraline-hydrochloride.html

$$$$

csChFnd80/07292114242D

 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> (3,164)
4739

>  <Formula> (3,164)
C17H18N3NaO3S

>  <MolWeight> (3,164)
367.39789

>  <Cat> (3,164)
S5658

>  <Name> (3,164)
Omeprazole Sodium

>  <Synonyms> (3,164)
N/A

>  <Target> (3,164)
Proton Pump

>  <Form> (3,164)
Sodium Salt

>  <CAS> (3,164)
95510-70-6

>  <URL> (3,164)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/07292114242D

 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> (3,165)
4740

>  <Formula> (3,165)
C20H32ClNO2

>  <MolWeight> (3,165)
353.92658

>  <Cat> (3,165)
S5665

>  <Name> (3,165)
Drofenine Hydrochloride

>  <Synonyms> (3,165)
N/A

>  <Target> (3,165)
Others

>  <Form> (3,165)
hydrochloride

>  <CAS> (3,165)
548-66-3

>  <URL> (3,165)
http://www.selleckchem.com/products/drofenine-hydrochloride.html

$$$$

csChFnd80/07292114242D

 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> (3,166)
4741

>  <Formula> (3,166)
C16H26ClNO3

>  <MolWeight> (3,166)
315.83554

>  <Cat> (3,166)
S5666

>  <Name> (3,166)
Moxisylyte hydrochloride

>  <Synonyms> (3,166)
thymoxamine hydrochloride

>  <Target> (3,166)
Adrenergic Receptor

>  <Form> (3,166)
hydrochloride

>  <CAS> (3,166)
964-52-3

>  <URL> (3,166)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/07292114242D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
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 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,167)
4742

>  <Formula> (3,167)
C18H24ClNO3

>  <MolWeight> (3,167)
337.84106

>  <Cat> (3,167)
S5669

>  <Name> (3,167)
Isoxsuprine hydrochloride

>  <Synonyms> (3,167)
N/A

>  <Target> (3,167)
Adrenergic Receptor

>  <Form> (3,167)
hydrochloride

>  <CAS> (3,167)
579-56-6

>  <URL> (3,167)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/07292114242D

 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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
  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> (3,168)
4743

>  <Formula> (3,168)
C16H21Cl2N3

>  <MolWeight> (3,168)
326.26404

>  <Cat> (3,168)
S5670

>  <Name> (3,168)
Chloropyramine hydrochloride

>  <Synonyms> (3,168)
Halopyramine hydrochloride

>  <Target> (3,168)
Histamine Receptor

>  <Form> (3,168)
hydrochloride

>  <CAS> (3,168)
6170-42-9

>  <URL> (3,168)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/07292114242D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,169)
4746

>  <Formula> (3,169)
C6H7N5O3

>  <MolWeight> (3,169)
197.15148

>  <Cat> (3,169)
S5677

>  <Name> (3,169)
Xanthopterin Hydrate

>  <Synonyms> (3,169)
N/A

>  <Target> (3,169)
Others

>  <Form> (3,169)
Hydrate

>  <CAS> (3,169)
5979-01-1

>  <URL> (3,169)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/07292114242D

 37 34  0  0  0  0  0  0  0  0999 V2000
   15.2177    9.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4301   10.2497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2046    8.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929    9.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6465    9.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9869    7.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7772    8.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5805   10.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   12.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647    7.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8732    2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9558    6.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7751    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2009    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
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 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,170)
4749

>  <Formula> (3,170)
C22H40N2O12S

>  <MolWeight> (3,170)
556.6242

>  <Cat> (3,170)
S5683

>  <Name> (3,170)
Isoproterenol sulfate dihydrate

>  <Synonyms> (3,170)
N/A

>  <Target> (3,170)
Adrenergic Receptor

>  <Form> (3,170)
dihydrate

>  <CAS> (3,170)
299-95-6

>  <URL> (3,170)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  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
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  9 12  2  0  0  0  0
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M  END
>  <Mol_ID> (3,171)
4750

>  <Formula> (3,171)
C15H14O3

>  <MolWeight> (3,171)
242.26986

>  <Cat> (3,171)
S5684

>  <Name> (3,171)
Lapachol

>  <Synonyms> (3,171)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (3,171)
Anti-infection

>  <Form> (3,171)
Free Base

>  <CAS> (3,171)
84-79-7

>  <URL> (3,171)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/07292114242D

 19 22  0  0  0  0  0  0  0  0999 V2000
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9659    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (3,172)
4752

>  <Formula> (3,172)
C15H8N2O2

>  <MolWeight> (3,172)
248.23622

>  <Cat> (3,172)
S5686

>  <Name> (3,172)
Tryptanthrin

>  <Synonyms> (3,172)
N/A

>  <Target> (3,172)
Immunology & Inflamm

>  <Form> (3,172)
Free Base

>  <CAS> (3,172)
13220-57-0

>  <URL> (3,172)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/07292114242D

 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
  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
  8  9  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  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 15  2  0  0  0  0
 19 20  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
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (3,173)
4759

>  <Formula> (3,173)
C16H16N4O2S2

>  <MolWeight> (3,173)
360.45384

>  <Cat> (3,173)
S5696

>  <Name> (3,173)
JNJ0966

>  <Synonyms> (3,173)
N/A

>  <Target> (3,173)
Others

>  <Form> (3,173)
Free Base

>  <CAS> (3,173)
315705-75-0

>  <URL> (3,173)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/07292114242D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  2  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  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,174)
4761

>  <Formula> (3,174)
C19H24N2O6

>  <MolWeight> (3,174)
376.40366

>  <Cat> (3,174)
S5698

>  <Name> (3,174)
Ketorolac tromethamine salt

>  <Synonyms> (3,174)
N/A

>  <Target> (3,174)
COX

>  <Form> (3,174)
tromethamine salt

>  <CAS> (3,174)
74103-07-4

>  <URL> (3,174)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/07292114242D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.9413    4.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4946    6.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2239    5.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    6.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6294    8.1014    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.4371    4.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    6.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    8.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  1  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  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> (3,175)
4762

>  <Formula> (3,175)
C17H24BrNO6

>  <MolWeight> (3,175)
418.27956

>  <Cat> (3,175)
S5699

>  <Name> (3,175)
Scopolamine N-Oxide HydrobroMide Monohydrate

>  <Synonyms> (3,175)
Hyoscine N-oxide HydrobroMide Monohydrate, Genoscopolamine HydrobroMide Monohydrate

>  <Target> (3,175)
AChR

>  <Form> (3,175)
Monohydrate

>  <CAS> (3,175)
6106-81-6

>  <URL> (3,175)
http://www.selleckchem.com/products/scopolamine-n-oxide-hydrobromide-monohydrate.html

$$$$

csChFnd80/07292114242D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.0499    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5491    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3392    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
  4  7  1  0  0  0  0
 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
  9  5  2  0  0  0  0
 14  6  1  0  0  0  0
  8 13  1  1  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
 12 19  1  0  0  0  0
 22 13  1  0  0  0  0
 14 23  1  1  0  0  0
 19 20  1  0  0  0  0
 19 25  1  6  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
 21 28  1  1  0  0  0
 24 22  1  0  0  0  0
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 29 27  1  0  0  0  0
 15 31  1  1  0  0  0
M  END
>  <Mol_ID> (3,176)
4763

>  <Formula> (3,176)
C23H36O7

>  <MolWeight> (3,176)
424.52774

>  <Cat> (3,176)
S5713

>  <Name> (3,176)
Pravastatin

>  <Synonyms> (3,176)
N/A

>  <Target> (3,176)
HMG-CoA Reductase

>  <Form> (3,176)
Free Base

>  <CAS> (3,176)
81093-37-0

>  <URL> (3,176)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/07292114242D

 41 44  0  0  0  0  0  0  0  0999 V2000
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   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1603    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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 10 18  2  0  0  0  0
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 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (3,177)
4764

>  <Formula> (3,177)
C33H35FN2O5

>  <MolWeight> (3,177)
558.6398032

>  <Cat> (3,177)
S5715

>  <Name> (3,177)
atorvastatin

>  <Synonyms> (3,177)
N/A

>  <Target> (3,177)
HMG-CoA Reductase

>  <Form> (3,177)
Free Base

>  <CAS> (3,177)
110862-48-1

>  <URL> (3,177)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/07292114242D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,178)
4771

>  <Formula> (3,178)
C13H16N2

>  <MolWeight> (3,178)
200.27954

>  <Cat> (3,178)
S5727

>  <Name> (3,178)
Tetryzoline

>  <Synonyms> (3,178)
Tetrahydrozoline

>  <Target> (3,178)
Adrenergic Receptor

>  <Form> (3,178)
Free Base

>  <CAS> (3,178)
84-22-0

>  <URL> (3,178)
http://www.selleckchem.com/products/tetryzoline.html

$$$$

csChFnd80/07292114242D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,179)
4773

>  <Formula> (3,179)
C12H18N2O4

>  <MolWeight> (3,179)
254.28232

>  <Cat> (3,179)
S5735

>  <Name> (3,179)
Midodrine

>  <Synonyms> (3,179)
N/A

>  <Target> (3,179)
Adrenergic Receptor

>  <Form> (3,179)
Free Base

>  <CAS> (3,179)
42794-76-3

>  <URL> (3,179)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/07292114242D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (3,180)
4775

>  <Formula> (3,180)
C20H24Cl2N2O3

>  <MolWeight> (3,180)
411.32216

>  <Cat> (3,180)
S5737

>  <Name> (3,180)
Diclofenac Epolamine

>  <Synonyms> (3,180)
DHEP, DIEP, diclofenac hydroxyethylpyrrolidine

>  <Target> (3,180)
Immunology & Inflamm

>  <Form> (3,180)
Epolamine

>  <CAS> (3,180)
119623-66-4

>  <URL> (3,180)
http://www.selleckchem.com/products/diclofenac-epolamine.html

$$$$

csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6556    2.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2173    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,181)
4785

>  <Formula> (3,181)
C17H19ClN2S

>  <MolWeight> (3,181)
318.86416

>  <Cat> (3,181)
S5749

>  <Name> (3,181)
Chlorpromazine

>  <Synonyms> (3,181)
N/A

>  <Target> (3,181)
Others

>  <Form> (3,181)
Free Base

>  <CAS> (3,181)
50-53-3

>  <URL> (3,181)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/07292114242D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    2.3214    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  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
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  5 13  1  0  0  0  0
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 16 17  1  0  0  0  0
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 10 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 17 29  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,182)
4789

>  <Formula> (3,182)
C24H19FN2O3

>  <MolWeight> (3,182)
402.4176632

>  <Cat> (3,182)
S5753

>  <Name> (3,182)
Setipiprant(ACT-129968, KYTH-105)

>  <Synonyms> (3,182)
N/A

>  <Target> (3,182)
Immunology & Inflamm

>  <Form> (3,182)
Free Base

>  <CAS> (3,182)
866460-33-5

>  <URL> (3,182)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/07292114242D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2817    7.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    8.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0  0  0  0
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 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  6  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
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  4 22  1  0  0  0  0
  2  6  1  0  0  0  0
 27 28  2  0  0  0  0
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M  END
>  <Mol_ID> (3,183)
4790

>  <Formula> (3,183)
C16H20N7O6PS

>  <MolWeight> (3,183)
469.412061

>  <Cat> (3,183)
S5754

>  <Name> (3,183)
Baricitinib phosphate

>  <Synonyms> (3,183)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (3,183)
JAK

>  <Form> (3,183)
phosphate

>  <CAS> (3,183)
1187595-84-1

>  <URL> (3,183)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/07292114242D

 13 12  0  0  0  0  0  0  0  0999 V2000
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  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,184)
4797

>  <Formula> (3,184)
C6H8O7

>  <MolWeight> (3,184)
192.12352

>  <Cat> (3,184)
S5761

>  <Name> (3,184)
Citric acid

>  <Synonyms> (3,184)
N/A

>  <Target> (3,184)
Others

>  <Form> (3,184)
Free Base

>  <CAS> (3,184)
77-92-9

>  <URL> (3,184)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/07292114242D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,185)
4800

>  <Formula> (3,185)
C22H21N3O2

>  <MolWeight> (3,185)
359.42104

>  <Cat> (3,185)
S5764

>  <Name> (3,185)
YM 90709

>  <Synonyms> (3,185)
N/A

>  <Target> (3,185)
IL Receptor

>  <Form> (3,185)
Free Base

>  <CAS> (3,185)
163769-88-8

>  <URL> (3,185)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/07292114242D

 39 39  0  0  0  0  0  0  0  0999 V2000
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Others

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Free Base

>  <CAS> (3,186)
173334-57-1

>  <URL> (3,186)
http://www.selleckchem.com/products/aliskiren.html

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csChFnd80/07292114242D

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sulforaphane

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N/A

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Nrf2

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Free Base

>  <CAS> (3,187)
4478-93-7

>  <URL> (3,187)
http://www.selleckchem.com/products/sulforaphane.html

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csChFnd80/07292114242D

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4807

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C17H13N3O2

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S5772

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AS-8351

>  <Synonyms> (3,188)
N/A

>  <Target> (3,188)
Histone Demethylase

>  <Form> (3,188)
Free Base

>  <CAS> (3,188)
796-42-9

>  <URL> (3,188)
http://www.selleckchem.com/products/as-8351.html

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4809

>  <Formula> (3,189)
C17H10F9NO2

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431.2524288

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S5775

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SR1078

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N/A

>  <Target> (3,189)
Others

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Free Base

>  <CAS> (3,189)
1246525-60-9

>  <URL> (3,189)
http://www.selleckchem.com/products/sr1078.html

$$$$

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4813

>  <Formula> (3,190)
C19H21N5O4

>  <MolWeight> (3,190)
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Prazosin

>  <Synonyms> (3,190)
N/A

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Adrenergic Receptor

>  <Form> (3,190)
Free Base

>  <CAS> (3,190)
19216-56-9

>  <URL> (3,190)
http://www.selleckchem.com/products/prazosin.html

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>  <Mol_ID> (3,191)
4814

>  <Formula> (3,191)
C28H27NO4S

>  <MolWeight> (3,191)
473.58328

>  <Cat> (3,191)
S5781

>  <Name> (3,191)
Raloxifene

>  <Synonyms> (3,191)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129 

>  <Target> (3,191)
Estrogen/progestogen

>  <Form> (3,191)
Free Base

>  <CAS> (3,191)
84449-90-1

>  <URL> (3,191)
http://www.selleckchem.com/products/raloxifene.html

$$$$

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>  <Mol_ID> (3,192)
4818

>  <Formula> (3,192)
C31H44N2O5S

>  <MolWeight> (3,192)
556.75646

>  <Cat> (3,192)
S5787

>  <Name> (3,192)
Dronedarone

>  <Synonyms> (3,192)
SR33589

>  <Target> (3,192)
Others

>  <Form> (3,192)
Free Base

>  <CAS> (3,192)
141626-36-0

>  <URL> (3,192)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (3,193)
4819

>  <Formula> (3,193)
C16H17BrN2S

>  <MolWeight> (3,193)
349.28858

>  <Cat> (3,193)
S5791

>  <Name> (3,193)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (3,193)
N/A

>  <Target> (3,193)
p53

>  <Form> (3,193)
hydrobromide 

>  <CAS> (3,193)
511296-88-1

>  <URL> (3,193)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

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>  <Mol_ID> (3,194)
4820

>  <Formula> (3,194)
C22H21ClN2O3

>  <MolWeight> (3,194)
396.86674

>  <Cat> (3,194)
S5792

>  <Name> (3,194)
CID 2011756

>  <Synonyms> (3,194)
N/A

>  <Target> (3,194)
Serine/threonin kina

>  <Form> (3,194)
Free Base

>  <CAS> (3,194)
638156-11-3

>  <URL> (3,194)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

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  6  3  1  0  0  0  0
 14  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 11  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
  9 12  1  0  0  0  0
 18 10  1  0  0  0  0
 11 17  1  0  0  0  0
 17 12  2  0  0  0  0
 13 23  2  0  0  0  0
 16 25  2  0  0  0  0
 24 16  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 20  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,195)
4821

>  <Formula> (3,195)
C22H23N5O

>  <MolWeight> (3,195)
373.45092

>  <Cat> (3,195)
S5793

>  <Name> (3,195)
Motesanib (AMG-706)

>  <Synonyms> (3,195)
N/A

>  <Target> (3,195)
VEGFR

>  <Form> (3,195)
Free Base

>  <CAS> (3,195)
453562-69-1

>  <URL> (3,195)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/07292114242D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   14.1911    9.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8124   12.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0759   11.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  2  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
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9235    8.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3064    8.4085    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  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1872    7.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    5.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  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  1  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  6  0  0  0
 17 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  2  0  0  0  0
 12 31  1  6  0  0  0
  6 32  1  6  0  0  0
 10 33  1  1  0  0  0
  2 21  1  0  0  0  0
 13 34  1  1  0  0  0
 27 35  1  6  0  0  0
 14 36  1  6  0  0  0
 17 37  1  6  0  0  0
M  END
>  <Mol_ID> (3,196)
4822

>  <Formula> (3,196)
C26H43NO5

>  <MolWeight> (3,196)
449.62332

>  <Cat> (3,196)
S5794

>  <Name> (3,196)
Glycochenodeoxycholic acid

>  <Synonyms> (3,196)
Glycochenodeoxycholate, Chenodeoxycholylglycine, Glycine chenodeoxycholate

>  <Target> (3,196)
Others

>  <Form> (3,196)
Free Base

>  <CAS> (3,196)
640-79-9

>  <URL> (3,196)
http://www.selleckchem.com/products/glycochenodeoxycholic-acid.html

$$$$

csChFnd80/07292114242D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4224    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.5864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4224    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    2.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    2.1234    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  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (3,197)
4823

>  <Formula> (3,197)
C12H13N

>  <MolWeight> (3,197)
171.23832

>  <Cat> (3,197)
S5795

>  <Name> (3,197)
Rasagiline

>  <Synonyms> (3,197)
TVP-1012

>  <Target> (3,197)
MAO

>  <Form> (3,197)
Free Base

>  <CAS> (3,197)
136236-51-6

>  <URL> (3,197)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6374    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
    1.2125    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
    3.6374    4.1999    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
    1.2125    4.1999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 Cl  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
   11.0308    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4869    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
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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
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 13 14  1  0  0  0  0
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 17 21  2  0  0  0  0
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  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,198)
4824

>  <Formula> (3,198)
C15H11Cl2NO3

>  <MolWeight> (3,198)
324.15874

>  <Cat> (3,198)
S5800

>  <Name> (3,198)
Alda 1

>  <Synonyms> (3,198)
N/A

>  <Target> (3,198)
Dehydrogenase

>  <Form> (3,198)
Free Base

>  <CAS> (3,198)
349438-38-6

>  <URL> (3,198)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/07292114242D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.4437    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6498    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    3.0181    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0754    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    2.3179    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
  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,199)
4826

>  <Formula> (3,199)
C15H24ClNO2

>  <MolWeight> (3,199)
285.80956

>  <Cat> (3,199)
S5802

>  <Name> (3,199)
Alprenolol hydrochloride

>  <Synonyms> (3,199)
N/A

>  <Target> (3,199)
Adrenergic Receptor

>  <Form> (3,199)
Hydrochloride

>  <CAS> (3,199)
13707-88-5

>  <URL> (3,199)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/07292114242D

 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
   13.3472    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8821    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    2.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0036    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  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
 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
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 16 18  2  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
 19 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 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,200)
4830

>  <Formula> (3,200)
C20H26N2O3

>  <MolWeight> (3,200)
342.43204

>  <Cat> (3,200)
S5806

>  <Name> (3,200)
Cilostamide

>  <Synonyms> (3,200)
OPC 3689

>  <Target> (3,200)
PDE

>  <Form> (3,200)
Free Base

>  <CAS> (3,200)
68550-75-4

>  <URL> (3,200)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/07292114242D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,201)
4831

>  <Formula> (3,201)
C20H18N2O4S

>  <MolWeight> (3,201)
382.43292

>  <Cat> (3,201)
S5807

>  <Name> (3,201)
HMN-176

>  <Synonyms> (3,201)
N/A

>  <Target> (3,201)
Others

>  <Form> (3,201)
Free Base

>  <CAS> (3,201)
173529-10-7

>  <URL> (3,201)
http://www.selleckchem.com/products/hmn-176.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,202)
4832

>  <Formula> (3,202)
C29H27F2N7O5S

>  <MolWeight> (3,202)
623.6303864

>  <Cat> (3,202)
S5808

>  <Name> (3,202)
Relugolix

>  <Synonyms> (3,202)
RVT-601, TAK-385

>  <Target> (3,202)
Estrogen/progestogen

>  <Form> (3,202)
Free Base

>  <CAS> (3,202)
737789-87-6

>  <URL> (3,202)
http://www.selleckchem.com/products/relugolix.html

$$$$

csChFnd80/07292114242D

 10  8  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (3,203)
4834

>  <Formula> (3,203)
C5H10ClN3S

>  <MolWeight> (3,203)
179.671

>  <Cat> (3,203)
S5811

>  <Name> (3,203)
Kevetrin hydrochloride

>  <Synonyms> (3,203)
Thioureidobutyronitrile HCl

>  <Target> (3,203)
p53

>  <Form> (3,203)
hydrochloride

>  <CAS> (3,203)
66592-89-0

>  <URL> (3,203)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,204)
4835

>  <Formula> (3,204)
C22H28ClNO5

>  <MolWeight> (3,204)
421.91442

>  <Cat> (3,204)
S5812

>  <Name> (3,204)
Choline Fenofibrate

>  <Synonyms> (3,204)
N/A

>  <Target> (3,204)
PPAR

>  <Form> (3,204)
Free Base

>  <CAS> (3,204)
856676-23-8

>  <URL> (3,204)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,205)
4836

>  <Formula> (3,205)
C12H17N3O3S

>  <MolWeight> (3,205)
283.34668

>  <Cat> (3,205)
S5814

>  <Name> (3,205)
cariporide

>  <Synonyms> (3,205)
N/A

>  <Target> (3,205)
Sodium Channel

>  <Form> (3,205)
Free Base

>  <CAS> (3,205)
159138-80-4

>  <URL> (3,205)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,206)
4837

>  <Formula> (3,206)
C18H19F3N2O4S2

>  <MolWeight> (3,206)
448.4796696

>  <Cat> (3,206)
S5815

>  <Name> (3,206)
WAY-316606

>  <Synonyms> (3,206)
N/A

>  <Target> (3,206)
Wnt/beta-catenin

>  <Form> (3,206)
Free Base

>  <CAS> (3,206)
915759-45-4

>  <URL> (3,206)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,207)
4839

>  <Formula> (3,207)
C19H18N2O5S2

>  <MolWeight> (3,207)
418.48662

>  <Cat> (3,207)
S5817

>  <Name> (3,207)
GSK0660

>  <Synonyms> (3,207)
N/A

>  <Target> (3,207)
PPAR

>  <Form> (3,207)
Free Base

>  <CAS> (3,207)
1014691-61-2

>  <URL> (3,207)
http://www.selleckchem.com/products/gsk0660.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,208)
4840

>  <Formula> (3,208)
C21H16FN7O

>  <MolWeight> (3,208)
401.3964432

>  <Cat> (3,208)
S5818

>  <Name> (3,208)
acalisib (GS-9820)

>  <Synonyms> (3,208)
CAL-120

>  <Target> (3,208)
PI3K

>  <Form> (3,208)
Free Base

>  <CAS> (3,208)
870281-34-8

>  <URL> (3,208)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,209)
4843

>  <Formula> (3,209)
C18H32O2

>  <MolWeight> (3,209)
280.44548

>  <Cat> (3,209)
S5821

>  <Name> (3,209)
Linoleic acid

>  <Synonyms> (3,209)
9,12-octadecadienoic acid

>  <Target> (3,209)
Others

>  <Form> (3,209)
Free Base

>  <CAS> (3,209)
60-33-3

>  <URL> (3,209)
http://www.selleckchem.com/products/linoleic-acid.html

$$$$

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2158197-70-5

>  <URL> (3,212)
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M  END
>  <Mol_ID> (3,214)
4859

>  <Formula> (3,214)
C25H27N5O2

>  <MolWeight> (3,214)
429.51418

>  <Cat> (3,214)
S8777

>  <Name> (3,214)
Evobrutinib

>  <Synonyms> (3,214)
M-2951, MSC-2364447C

>  <Target> (3,214)
BTK

>  <Form> (3,214)
Free Base

>  <CAS> (3,214)
1415823-73-2

>  <URL> (3,214)
http://www.selleckchem.com/products/evobrutinib.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,215)
4860

>  <Formula> (3,215)
C19H21N3O3S

>  <MolWeight> (3,215)
371.45334

>  <Cat> (3,215)
S8789

>  <Name> (3,215)
SSE15206

>  <Synonyms> (3,215)
N/A

>  <Target> (3,215)
Microtubule Associat

>  <Form> (3,215)
Free Base

>  <CAS> (3,215)
1370046-40-4

>  <URL> (3,215)
http://www.selleckchem.com/products/sse15206.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,216)
4861

>  <Formula> (3,216)
C29H25N3O4S

>  <MolWeight> (3,216)
511.5915

>  <Cat> (3,216)
S8790

>  <Name> (3,216)
ML385

>  <Synonyms> (3,216)
N/A

>  <Target> (3,216)
Nrf2

>  <Form> (3,216)
Free Base

>  <CAS> (3,216)
846557-71-9

>  <URL> (3,216)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (3,217)
4862

>  <Formula> (3,217)
C22H21F3N6O2

>  <MolWeight> (3,217)
458.4363496

>  <Cat> (3,217)
S8801

>  <Name> (3,217)
CC-90003

>  <Synonyms> (3,217)
N/A

>  <Target> (3,217)
ERK

>  <Form> (3,217)
Free Base

>  <CAS> (3,217)
1621999-82-3

>  <URL> (3,217)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,218)
4863

>  <Formula> (3,218)
C27H19ClN2O3

>  <MolWeight> (3,218)
454.90436

>  <Cat> (3,218)
S8803

>  <Name> (3,218)
MK-3903

>  <Synonyms> (3,218)
N/A

>  <Target> (3,218)
AMPK

>  <Form> (3,218)
Free Base

>  <CAS> (3,218)
1219737-12-8

>  <URL> (3,218)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,219)
4864

>  <Formula> (3,219)
C17H13ClN2O3

>  <MolWeight> (3,219)
328.74972

>  <Cat> (3,219)
S8813

>  <Name> (3,219)
LIT-927

>  <Synonyms> (3,219)
N/A

>  <Target> (3,219)
CXCR

>  <Form> (3,219)
Free Base

>  <CAS> (3,219)
2172879-52-4

>  <URL> (3,219)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/07292114242D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,220)
4865

>  <Formula> (3,220)
C17H11NO7

>  <MolWeight> (3,220)
341.27174

>  <Cat> (3,220)
S9193

>  <Name> (3,220)
Aristolochic acid A

>  <Synonyms> (3,220)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (3,220)
Others

>  <Form> (3,220)
Free Base

>  <CAS> (3,220)
313-67-7

>  <URL> (3,220)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/07292114242D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,221)
4866

>  <Formula> (3,221)
C24H28O4

>  <MolWeight> (3,221)
380.47672

>  <Cat> (3,221)
S9201

>  <Name> (3,221)
Levistilide A

>  <Synonyms> (3,221)
Diligustilide

>  <Target> (3,221)
P-gp

>  <Form> (3,221)
Free Base

>  <CAS> (3,221)
88182-33-6

>  <URL> (3,221)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (3,222)
4873

>  <Formula> (3,222)
C6H6N2O2

>  <MolWeight> (3,222)
138.12404

>  <Cat> (3,222)
S9449

>  <Name> (3,222)
Urocanic acid

>  <Synonyms> (3,222)
N/A

>  <Target> (3,222)
Others

>  <Form> (3,222)
Free Base

>  <CAS> (3,222)
104-98-3

>  <URL> (3,222)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

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    9.6994    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  9  2  0  0  0  0
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  1 10  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  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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 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 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
 29 41  1  1  0  0  0
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M  END
>  <Mol_ID> (3,223)
4877

>  <Formula> (3,223)
C28H32O16

>  <MolWeight> (3,223)
624.54408

>  <Cat> (3,223)
S9455

>  <Name> (3,223)
Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (3,223)
N/A

>  <Target> (3,223)
Others

>  <Form> (3,223)
Free Base

>  <CAS> (3,223)
55033-90-4

>  <URL> (3,223)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

$$$$

csChFnd80/07292114242D

 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> (3,224)
4880

>  <Formula> (3,224)
C11H22ClN

>  <MolWeight> (3,224)
203.75208

>  <Cat> (3,224)
S9459

>  <Name> (3,224)
Mecamylamine Hydrochloride

>  <Synonyms> (3,224)
N/A

>  <Target> (3,224)
N/A

>  <Form> (3,224)
Hydrochloride

>  <CAS> (3,224)
826-39-1

>  <URL> (3,224)
N/A

$$$$

csChFnd80/07292114242D

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    3.4436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7963   17.3361    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.2110    1.3848    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  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
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
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 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,225)
4883

>  <Formula> (3,225)
C32H52Br2N4O4

>  <MolWeight> (3,225)
716.58768

>  <Cat> (3,225)
S9463

>  <Name> (3,225)
Demecarium Bromide

>  <Synonyms> (3,225)
N/A

>  <Target> (3,225)
N/A

>  <Form> (3,225)
Bromide

>  <CAS> (3,225)
56-94-0

>  <URL> (3,225)
N/A

$$$$

csChFnd80/07292114242D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   10.8917    4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8882    6.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
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  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 12 15  1  6  0  0  0
 13 14  1  1  0  0  0
 17 18  1  0  0  0  0
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 19 25  1  0  0  0  0
 19 34  1  6  0  0  0
 20 21  1  1  0  0  0
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 25 24  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  1  0  0  0
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M  END
>  <Mol_ID> (3,226)
4900

>  <Formula> (3,226)
C30H48O2

>  <MolWeight> (3,226)
440.70092

>  <Cat> (3,226)
S9485

>  <Name> (3,226)
Waltonitone

>  <Synonyms> (3,226)
N/A

>  <Target> (3,226)
Others

>  <Form> (3,226)
Free Base

>  <CAS> (3,226)
1252676-55-3

>  <URL> (3,226)
http://www.selleckchem.com/products/waltonitone.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,227)
4902

>  <Formula> (3,227)
C20H28O8

>  <MolWeight> (3,227)
396.43152

>  <Cat> (3,227)
S9488

>  <Name> (3,227)
Praeruptorin D

>  <Synonyms> (3,227)
N/A

>  <Target> (3,227)
Immunology & Inflamm

>  <Form> (3,227)
Free Base

>  <CAS> (3,227)
136085-37-5

>  <URL> (3,227)
http://www.selleckchem.com/products/praeruptorin-d.html

$$$$

csChFnd80/07292114242D

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 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (3,228)
4905

>  <Formula> (3,228)
C30H48O6

>  <MolWeight> (3,228)
504.69852

>  <Cat> (3,228)
S9502

>  <Name> (3,228)
Madecassic acid

>  <Synonyms> (3,228)
Brahmic acid

>  <Target> (3,228)
Immunology & Inflamm

>  <Form> (3,228)
Free Base

>  <CAS> (3,228)
2438-80-4

>  <URL> (3,228)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/07292114242D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 19  5  1  0  0  0  0
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 31  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,229)
4906

>  <Formula> (3,229)
C30H46O3

>  <MolWeight> (3,229)
454.68444

>  <Cat> (3,229)
S9505

>  <Name> (3,229)
Oleanonic Acid

>  <Synonyms> (3,229)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (3,229)
Others

>  <Form> (3,229)
Free Base

>  <CAS> (3,229)
17990-42-0

>  <URL> (3,229)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/07292114242D

 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> (3,230)
4907

>  <Formula> (3,230)
C22H27NO2

>  <MolWeight> (3,230)
337.45528

>  <Cat> (3,230)
S9506

>  <Name> (3,230)
Danazol

>  <Synonyms> (3,230)
WIN-17757; 2,3-Isoxazolethisterone

>  <Target> (3,230)
Estrogen/progestogen

>  <Form> (3,230)
Free Base

>  <CAS> (3,230)
17230-88-5

>  <URL> (3,230)
http://www.selleckchem.com/products/danazol.html

$$$$

csChFnd80/07292114242D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,231)
4908

>  <Formula> (3,231)
C8H11NO3

>  <MolWeight> (3,231)
169.17784

>  <Cat> (3,231)
S9507

>  <Name> (3,231)
(?)-Norepinephrine

>  <Synonyms> (3,231)
Arterenol, Levarterenol

>  <Target> (3,231)
Adrenergic Receptor

>  <Form> (3,231)
Free Base

>  <CAS> (3,231)
51-41-2

>  <URL> (3,231)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,232)
4911

>  <Formula> (3,232)
C19H22ClN

>  <MolWeight> (3,232)
299.83768

>  <Cat> (3,232)
S9510

>  <Name> (3,232)
Protriptyline hydrochloride

>  <Synonyms> (3,232)
N/A

>  <Target> (3,232)
5-HT Receptor

>  <Form> (3,232)
hydrochloride

>  <CAS> (3,232)
1225-55-4

>  <URL> (3,232)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,233)
4912

>  <Formula> (3,233)
C44H64O24

>  <MolWeight> (3,233)
976.96456

>  <Cat> (3,233)
S9511

>  <Name> (3,233)
Crocin I

>  <Synonyms> (3,233)
N/A

>  <Target> (3,233)
Others

>  <Form> (3,233)
Free Base

>  <CAS> (3,233)
94238-00-3

>  <URL> (3,233)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,234)
4913

>  <Formula> (3,234)
C30H48O5

>  <MolWeight> (3,234)
488.69912

>  <Cat> (3,234)
S9514

>  <Name> (3,234)
Rotundic acid

>  <Synonyms> (3,234)
Rutundic acid

>  <Target> (3,234)
Others

>  <Form> (3,234)
Free Base

>  <CAS> (3,234)
20137-37-5

>  <URL> (3,234)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/07292114242D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.5657    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3886    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    1.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    3.8692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4099    3.1673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4065    1.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7424    1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    4.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    5.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    4.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    0.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  6  0  0  0
 12  1  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  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 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10  9  1  0  0  0  0
  9 16  1  6  0  0  0
 10 11  1  0  0  0  0
 13 10  1  0  0  0  0
 10 15  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  6  0  0  0
M  END
>  <Mol_ID> (3,235)
4916

>  <Formula> (3,235)
C15H22O2

>  <MolWeight> (3,235)
234.33398

>  <Cat> (3,235)
S9554

>  <Name> (3,235)
Bakkenolide A

>  <Synonyms> (3,235)
Fukinanolid

>  <Target> (3,235)
Others

>  <Form> (3,235)
Free Base

>  <CAS> (3,235)
19906-72-0

>  <URL> (3,235)
http://www.selleckchem.com/products/bakkenolide-a.html

$$$$

csChFnd80/07292114242D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,236)
4950

>  <Formula> (3,236)
C7H16N2O

>  <MolWeight> (3,236)
144.21474

>  <Cat> (3,236)
S6187

>  <Name> (3,236)
N-(5-Aminopentyl)acetamide

>  <Synonyms> (3,236)
Monoacetylcadaverine, N-Acetylcadaverine

>  <Target> (3,236)
Others

>  <Form> (3,236)
free base

>  <CAS> (3,236)
32343-73-0

>  <URL> (3,236)
http://www.selleck.cn/products/n-aminopentyl-acetamide.html

$$$$

csChFnd80/07292114242D

  5  4  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
    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 S   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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,237)
4961

>  <Formula> (3,237)
C4H8S

>  <MolWeight> (3,237)
88.17132

>  <Cat> (3,237)
S6204

>  <Name> (3,237)
Allyl Methyl Sulfide

>  <Synonyms> (3,237)
3-Methylthio-1-propene

>  <Target> (3,237)
Others

>  <Form> (3,237)
free base

>  <CAS> (3,237)
10152-76-8

>  <URL> (3,237)
http://www.selleck.cn/products/allyl-methyl-sulfide.html

$$$$

csChFnd80/07292114242D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    3.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8090    2.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3952    3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    4.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    1.1549    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 16  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,238)
5025

>  <Formula> (3,238)
C15H24

>  <MolWeight> (3,238)
204.35106

>  <Cat> (3,238)
S6058

>  <Name> (3,238)
¦Â-Caryophyllene

>  <Synonyms> (3,238)
N/A

>  <Target> (3,238)
Immunology & Inflamm

>  <Form> (3,238)
free base

>  <CAS> (3,238)
87-44-5

>  <URL> (3,238)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/07292114242D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2678    2.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2678    4.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4892    2.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0501    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6361    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1188    4.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7085    2.3839    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 33  1  1  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  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 12 20  1  0  0  0  0
 14 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 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,239)
5031

>  <Formula> (3,239)
C22H26N2O9

>  <MolWeight> (3,239)
462.44984

>  <Cat> (3,239)
S6068

>  <Name> (3,239)
Doxycycline monohydrate

>  <Synonyms> (3,239)
N/A

>  <Target> (3,239)
Anti-infection

>  <Form> (3,239)
monohydrate

>  <CAS> (3,239)
17086-28-1

>  <URL> (3,239)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/07292114242D

 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> (3,240)
5035

>  <Formula> (3,240)
C14H11Cl2NO2

>  <MolWeight> (3,240)
296.14864

>  <Cat> (3,240)
S6073

>  <Name> (3,240)
Diclofenac acid

>  <Synonyms> (3,240)
N/A

>  <Target> (3,240)
COX

>  <Form> (3,240)
free base

>  <CAS> (3,240)
15307-86-5

>  <URL> (3,240)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/07292114242D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 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
    3.6373    0.0000    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
    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
    0.0000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,241)
5048

>  <Formula> (3,241)
C10H7NO2

>  <MolWeight> (3,241)
173.16808

>  <Cat> (3,241)
S6095

>  <Name> (3,241)
Quinoline-4-carboxylic acid

>  <Synonyms> (3,241)
4-Carboxyquinoline

>  <Target> (3,241)
Others

>  <Form> (3,241)
free base

>  <CAS> (3,241)
486-74-8

>  <URL> (3,241)
http://www.selleck.cn/products/quinoline-4-carboxylic-acid.html

$$$$

csChFnd80/07292114242D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.2786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2725    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2786    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
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,242)
5065

>  <Formula> (3,242)
C10H18O

>  <MolWeight> (3,242)
154.24932

>  <Cat> (3,242)
S6118

>  <Name> (3,242)
Terpinen-4-ol

>  <Synonyms> (3,242)
N/A

>  <Target> (3,242)
Anti-infection

>  <Form> (3,242)
free base

>  <CAS> (3,242)
562-74-3

>  <URL> (3,242)
http://www.selleck.cn/products/terpinen-4-ol.html

$$$$

csChFnd80/07292114242D

  9  8  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    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
    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 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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,243)
5077

>  <Formula> (3,243)
C4H8N2O3

>  <MolWeight> (3,243)
132.11792

>  <Cat> (3,243)
S6143

>  <Name> (3,243)
Ureidopropionic acid

>  <Synonyms> (3,243)
N/A

>  <Target> (3,243)
Others

>  <Form> (3,243)
free base

>  <CAS> (3,243)
462-88-4

>  <URL> (3,243)
http://www.selleck.cn/products/ureidopropionic-acid.html

$$$$

csChFnd80/07292114242D

 20 19  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
    0.0000    1.4000    0.0000 O   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
    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
    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
    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
   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  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,244)
5080

>  <Formula> (3,244)
C16H30O4

>  <MolWeight> (3,244)
286.407

>  <Cat> (3,244)
S6147

>  <Name> (3,244)
Hexadecanedioic acid

>  <Synonyms> (3,244)
Thapsic acid, Hexadecanedioate, Palmitic acid

>  <Target> (3,244)
Others

>  <Form> (3,244)
free base

>  <CAS> (3,244)
505-54-4

>  <URL> (3,244)
http://www.selleck.cn/products/hexadecanedioic-acid.html

$$$$

csChFnd80/07292114242D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,245)
5104

>  <Formula> (3,245)
C6H5NO2

>  <MolWeight> (3,245)
123.1094

>  <Cat> (3,245)
S6249

>  <Name> (3,245)
Picolinic acid (PCL 016)

>  <Synonyms> (3,245)
N/A

>  <Target> (3,245)
Immunology & Inflamm

>  <Form> (3,245)
free base

>  <CAS> (3,245)
98-98-6

>  <URL> (3,245)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/07292114242D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8645    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    2.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975    2.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7087    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
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,246)
5126

>  <Formula> (3,246)
C9H10O3

>  <MolWeight> (3,246)
166.1739

>  <Cat> (3,246)
S6273

>  <Name> (3,246)
2-(4-Methoxyphenyl)acetic acid

>  <Synonyms> (3,246)
p-Anisylacetic acid, 4-Methoxyphenylacetic acid

>  <Target> (3,246)
Others

>  <Form> (3,246)
free base

>  <CAS> (3,246)
104-01-8

>  <URL> (3,246)
http://www.selleck.cn/products/2-4-methoxyphenyl-acetic-acid.html

$$$$

csChFnd80/07292114242D

 42 41  0  0  0  0  0  0  0  0999 V2000
   16.9741    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    7.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    7.5807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3247    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4978    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9184    0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    2.1681    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
  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  2  0  0  0  0
 11 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
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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
 31 34  1  0  0  0  0
 27 28  1  0  0  0  0
  6 21  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Mol_ID> (3,247)
5140

>  <Formula> (3,247)
C26H38Cl2N10O4

>  <MolWeight> (3,247)
625.55052

>  <Cat> (3,247)
S6288

>  <Name> (3,247)
Chlorhexidine diacetate

>  <Synonyms> (3,247)
Hibitane diacetate

>  <Target> (3,247)
Anti-infection

>  <Form> (3,247)
diacetate

>  <CAS> (3,247)
56-95-1

>  <URL> (3,247)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/07292114242D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2254    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    4.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    4.9013    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
  2  7  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,248)
5144

>  <Formula> (3,248)
C8H8O3

>  <MolWeight> (3,248)
152.14732

>  <Cat> (3,248)
S6295

>  <Name> (3,248)
2-Methoxybenzoic acid

>  <Synonyms> (3,248)
o-Anisic acid

>  <Target> (3,248)
Others

>  <Form> (3,248)
free base

>  <CAS> (3,248)
579-75-9

>  <URL> (3,248)
http://www.selleck.cn/products/2-methoxybenzoic-acid.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,249)
5175

>  <Formula> (3,249)
C4H8O2S

>  <MolWeight> (3,249)
120.17012

>  <Cat> (3,249)
S6341

>  <Name> (3,249)
3-(Methylthio)propionic acid

>  <Synonyms> (3,249)
3-methylthiopropionate, 4-Thiapentanoic acid, 3-Methylsulfanylpropionic acid

>  <Target> (3,249)
Others

>  <Form> (3,249)
free base

>  <CAS> (3,249)
646-01-5

>  <URL> (3,249)
http://www.selleck.cn/products/methylthio-propionic-acid.html

$$$$

csChFnd80/07292114242D

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 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
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M  END
>  <Mol_ID> (3,250)
5184

>  <Formula> (3,250)
C26H42NNaO5

>  <MolWeight> (3,250)
471.60515

>  <Cat> (3,250)
S6355

>  <Name> (3,250)
Glycochenodeoxycholic acid sodium salt

>  <Synonyms> (3,250)
N/A

>  <Target> (3,250)
Others

>  <Form> (3,250)
sodium salt

>  <CAS> (3,250)
16564-43-5

>  <URL> (3,250)
http://www.selleck.cn/products/glycochenodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,251)
5187

>  <Formula> (3,251)
C25H23FN8O2S2

>  <MolWeight> (3,251)
550.6309232

>  <Cat> (3,251)
S7564

>  <Name> (3,251)
SAR125844

>  <Synonyms> (3,251)
N/A

>  <Target> (3,251)
c-Met

>  <Form> (3,251)
free base

>  <CAS> (3,251)
1116743-46-4

>  <URL> (3,251)
http://www.selleck.cn/products/sar125844.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,259)
5196

>  <Formula> (3,259)
C18H11F3N2O

>  <MolWeight> (3,259)
328.2879496

>  <Cat> (3,259)
S8807

>  <Name> (3,259)
PFK158

>  <Synonyms> (3,259)
N/A

>  <Target> (3,259)
Autophagy

>  <Form> (3,259)
free base

>  <CAS> (3,259)
1462249-75-7

>  <URL> (3,259)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/07292114242D

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  2 12  1  0  0  0  0
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M  END
>  <Mol_ID> (3,260)
5197

>  <Formula> (3,260)
C31H39Cl2N5

>  <MolWeight> (3,260)
552.58086

>  <Cat> (3,260)
S8808

>  <Name> (3,260)
DC661

>  <Synonyms> (3,260)
N/A

>  <Target> (3,260)
Autophagy

>  <Form> (3,260)
free base

>  <CAS> (3,260)
1872387-43-3

>  <URL> (3,260)
http://www.selleck.cn/products/dc661.html

$$$$

csChFnd80/07292114242D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 14  7  1  0  0  0  0
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M  END
>  <Mol_ID> (3,261)
5198

>  <Formula> (3,261)
C27H24F3N5O2

>  <MolWeight> (3,261)
507.5069696

>  <Cat> (3,261)
S8810

>  <Name> (3,261)
SPHINX31

>  <Synonyms> (3,261)
N/A

>  <Target> (3,261)
Serine/threonin kina

>  <Form> (3,261)
free base

>  <CAS> (3,261)
1818389-84-2

>  <URL> (3,261)
http://www.selleck.cn/products/sphinx31.html

$$$$

csChFnd80/07292114242D

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    1.2124    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2065    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
  3  5  2  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
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,262)
5201

>  <Formula> (3,262)
C4H11N3O3

>  <MolWeight> (3,262)
149.14844

>  <Cat> (3,262)
S6023

>  <Name> (3,262)
Creatine monohydrate

>  <Synonyms> (3,262)
Methylguanidoacetic acid monohydrate

>  <Target> (3,262)
Others

>  <Form> (3,262)
monohydrate

>  <CAS> (3,262)
6020-87-7

>  <URL> (3,262)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/07292114242D

  8  7  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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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 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
  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
M  END
>  <Mol_ID> (3,263)
5216

>  <Formula> (3,263)
C3H5NO4

>  <MolWeight> (3,263)
119.0761

>  <Cat> (3,263)
S6129

>  <Name> (3,263)
Aminomalonic acid

>  <Synonyms> (3,263)
Aminomalonate, Aminopropanedioic acid

>  <Target> (3,263)
Others

>  <Form> (3,263)
free base

>  <CAS> (3,263)
1068-84-4

>  <URL> (3,263)
http://www.selleck.cn/products/aminomalonic-acid.html

$$$$

csChFnd80/07292114242D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,264)
5240

>  <Formula> (3,264)
C5H11NO2

>  <MolWeight> (3,264)
117.14634

>  <Cat> (3,264)
S6334

>  <Name> (3,264)
DL-Norvaline

>  <Synonyms> (3,264)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (3,264)
Others

>  <Form> (3,264)
free base

>  <CAS> (3,264)
760-78-1

>  <URL> (3,264)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/07292114242D

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    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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5241

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C21H19ClNO4+

>  <MolWeight> (3,265)
384.83286

>  <Cat> (3,265)
S1292

>  <Name> (3,265)
Chelerythrine Chloride

>  <Synonyms> (3,265)
N/A

>  <Target> (3,265)
PKC

>  <Form> (3,265)
Chloride

>  <CAS> (3,265)
3895-92-9

>  <URL> (3,265)
http://www.selleck.cn/products/Chelerythrine-chloride.html

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csChFnd80/07292114242D

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5242

>  <Formula> (3,266)
C18H20FN3O4

>  <MolWeight> (3,266)
361.3675032

>  <Cat> (3,266)
S1463

>  <Name> (3,266)
Ofloxacin

>  <Synonyms> (3,266)
DL8280

>  <Target> (3,266)
Topoisomerase

>  <Form> (3,266)
Free Base

>  <CAS> (3,266)
82419-36-1

>  <URL> (3,266)
http://www.selleck.cn/products/Ofloxacin(Floxin).html

$$$$

csChFnd80/07292114242D

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5243

>  <Formula> (3,267)
C16H24N2O4

>  <MolWeight> (3,267)
308.37276

>  <Cat> (3,267)
S1591

>  <Name> (3,267)
Bestatin

>  <Synonyms> (3,267)
Ubenimex

>  <Target> (3,267)
Immunology & Inflamm

>  <Form> (3,267)
Free Base

>  <CAS> (3,267)
58970-76-6

>  <URL> (3,267)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

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csChFnd80/07292114242D

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5245

>  <Formula> (3,268)
C7H16ClNO2

>  <MolWeight> (3,268)
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>  <Cat> (3,268)
S1805

>  <Name> (3,268)
Acetylcholine Chloride

>  <Synonyms> (3,268)
N/A

>  <Target> (3,268)
AChR

>  <Form> (3,268)
Chloride

>  <CAS> (3,268)
60-31-1

>  <URL> (3,268)
http://www.selleck.cn/products/Acetylcholine-chloride.html

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csChFnd80/07292114242D

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>  <Mol_ID> (3,269)
5246

>  <Formula> (3,269)
C12H15ClO3

>  <MolWeight> (3,269)
242.6987

>  <Cat> (3,269)
S1820

>  <Name> (3,269)
Clofibrate

>  <Synonyms> (3,269)
N/A

>  <Target> (3,269)
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>  <Form> (3,269)
Free Base

>  <CAS> (3,269)
637-07-0

>  <URL> (3,269)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

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csChFnd80/07292114242D

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5247

>  <Formula> (3,270)
C22H26O4

>  <MolWeight> (3,270)
354.43944

>  <Cat> (3,270)
S2072

>  <Name> (3,270)
Seratrodast(AA-2414, ABT-001)

>  <Synonyms> (3,270)
N/A

>  <Target> (3,270)
Others

>  <Form> (3,270)
Free Base

>  <CAS> (3,270)
112665-43-7

>  <URL> (3,270)
http://www.selleck.cn/products/seratrodast.html

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csChFnd80/07292114242D

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5248

>  <Formula> (3,271)
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>  <MolWeight> (3,271)
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>  <Cat> (3,271)
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>  <Name> (3,271)
BGJ398 (NVP-BGJ398|Infigratinib)

>  <Synonyms> (3,271)
N/A

>  <Target> (3,271)
FGFR

>  <Form> (3,271)
Free Base

>  <CAS> (3,271)
872511-34-7

>  <URL> (3,271)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

$$$$

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>  <Formula> (3,272)
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S8817

>  <Name> (3,272)
HS-10296

>  <Synonyms> (3,272)
N/A

>  <Target> (3,272)
EGFR

>  <Form> (3,272)
Free Base

>  <CAS> (3,272)
1899921-05-1

>  <URL> (3,272)
http://www.selleck.cn/products/hs-10296.html

$$$$

csChFnd80/07292114242D

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5254

>  <Formula> (3,273)
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>  <MolWeight> (3,273)
450.59916

>  <Cat> (3,273)
S8840

>  <Name> (3,273)
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>  <Synonyms> (3,273)
N/A

>  <Target> (3,273)
CDK

>  <Form> (3,273)
Free Base

>  <CAS> (3,273)
1609522-33-9

>  <URL> (3,273)
http://www.selleck.cn/products/sel120.html

$$$$

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M  END
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compound 3i (666-15)

>  <Synonyms> (3,274)
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>  <Target> (3,274)
Epigenetic Reader Do

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Free Base

>  <CAS> (3,274)
1433286-70-4

>  <URL> (3,274)
http://www.selleck.cn/products/compound-3i.html

$$$$

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>  <Formula> (3,275)
C51H84O22

>  <MolWeight> (3,275)
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>  <Cat> (3,275)
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>  <Name> (3,275)
Polyphyllin VII

>  <Synonyms> (3,275)
Y-0166

>  <Target> (3,275)
Others

>  <Form> (3,275)
Free Base

>  <CAS> (3,275)
76296-75-8

>  <URL> (3,275)
http://www.selleck.cn/products/polyphyllin-vii.html

$$$$

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>  <Formula> (3,276)
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>  <MolWeight> (3,276)
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>  <Cat> (3,276)
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>  <Form> (3,276)
Acetate

>  <CAS> (3,276)
154229-18-2

>  <URL> (3,276)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

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    7.9333    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    5.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (3,277)
5261

>  <Formula> (3,277)
C19H17N3O

>  <MolWeight> (3,277)
303.35778

>  <Cat> (3,277)
S2382

>  <Name> (3,277)
Evodiamine

>  <Synonyms> (3,277)
Isoevodiamine

>  <Target> (3,277)
NF-¦ÊB

>  <Form> (3,277)
Free Base

>  <CAS> (3,277)
518-17-2

>  <URL> (3,277)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/07292114242D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8860    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,278)
5262

>  <Formula> (3,278)
C15H8O6

>  <MolWeight> (3,278)
284.22042

>  <Cat> (3,278)
S2400

>  <Name> (3,278)
Rheic Acid

>  <Synonyms> (3,278)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (3,278)
Immunology & Inflamm

>  <Form> (3,278)
Free Base

>  <CAS> (3,278)
478-43-3

>  <URL> (3,278)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/07292114242D

 46 52  0  0  0  0  0  0  0  0999 V2000
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    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6142    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 10 16  1  6  0  0  0
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 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  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
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 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (3,279)
5263

>  <Formula> (3,279)
C38H42N2O6

>  <MolWeight> (3,279)
622.74988

>  <Cat> (3,279)
S2403

>  <Name> (3,279)
Tetrandrine

>  <Synonyms> (3,279)
Fanchinine

>  <Target> (3,279)
Calcium Channel

>  <Form> (3,279)
Free Base

>  <CAS> (3,279)
518-34-3

>  <URL> (3,279)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/07292114242D

 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
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    2.4207    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  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
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
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 10 22  1  6  0  0  0
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M  END
>  <Mol_ID> (3,280)
5264

>  <Formula> (3,280)
C21H28O2

>  <MolWeight> (3,280)
312.44582

>  <Cat> (3,280)
S2611

>  <Name> (3,280)
Ethisterone

>  <Synonyms> (3,280)
N/A

>  <Target> (3,280)
Estrogen/progestogen

>  <Form> (3,280)
Free Base

>  <CAS> (3,280)
434-03-7

>  <URL> (3,280)
http://www.selleck.cn/products/ethisterone.html

$$$$

csChFnd80/07292114242D

 37 42  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,281)
5265

>  <Formula> (3,281)
C27H27N7O2S

>  <MolWeight> (3,281)
513.61398

>  <Cat> (3,281)
S2684

>  <Name> (3,281)
CX-5461

>  <Synonyms> (3,281)
N/A

>  <Target> (3,281)
DNA/RNA Synthesis

>  <Form> (3,281)
Free Base

>  <CAS> (3,281)
1138549-36-6

>  <URL> (3,281)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,282)
5266

>  <Formula> (3,282)
C23H21N5O3

>  <MolWeight> (3,282)
415.44454

>  <Cat> (3,282)
S2780

>  <Name> (3,282)
I-BET151 (GSK1210151A)

>  <Synonyms> (3,282)
N/A

>  <Target> (3,282)
Epigenetic Reader Do

>  <Form> (3,282)
Free Base

>  <CAS> (3,282)
1300031-49-5

>  <URL> (3,282)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/07292114242D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,283)
5267

>  <Formula> (3,283)
C24H29N3O2

>  <MolWeight> (3,283)
391.50596

>  <Cat> (3,283)
S2799

>  <Name> (3,283)
Daporinad (FK866, APO866)

>  <Synonyms> (3,283)
N/A

>  <Target> (3,283)
Transferase

>  <Form> (3,283)
Free Base

>  <CAS> (3,283)
658084-64-1

>  <URL> (3,283)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (3,284)
5268

>  <Formula> (3,284)
C13H8Cl2N2O4

>  <MolWeight> (3,284)
327.11962

>  <Cat> (3,284)
S3030

>  <Name> (3,284)
Niclosamide

>  <Synonyms> (3,284)
Niclocide

>  <Target> (3,284)
STAT

>  <Form> (3,284)
Free Base

>  <CAS> (3,284)
50-65-7

>  <URL> (3,284)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (3,285)
5270

>  <Formula> (3,285)
C14H20ClN3O3S

>  <MolWeight> (3,285)
345.8449

>  <Cat> (3,285)
S4316

>  <Name> (3,285)
Clopamide

>  <Synonyms> (3,285)
N/A

>  <Target> (3,285)
Others

>  <Form> (3,285)
Free Base

>  <CAS> (3,285)
636-54-4

>  <URL> (3,285)
http://www.selleck.cn/products/clopamide.html

$$$$

csChFnd80/07292114242D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2580    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 16  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,286)
5271

>  <Formula> (3,286)
C20H18F2N3NaO5

>  <MolWeight> (3,286)
441.3605964

>  <Cat> (3,286)
S4642

>  <Name> (3,286)
Dolutegravir Sodium

>  <Synonyms> (3,286)
GSK-1349572A

>  <Target> (3,286)
Integrase

>  <Form> (3,286)
Sodium

>  <CAS> (3,286)
1051375-19-9

>  <URL> (3,286)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/07292114242D

 33 35  0  0  0  0  0  0  0  0999 V2000
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   16.3141    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6456    2.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    5.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6803    6.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 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
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 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
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 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (3,287)
5272

>  <Formula> (3,287)
C24H28ClN5O3

>  <MolWeight> (3,287)
469.96382

>  <Cat> (3,287)
S4672

>  <Name> (3,287)
Dimenhydrinate

>  <Synonyms> (3,287)
N/A

>  <Target> (3,287)
Others

>  <Form> (3,287)
Free Base

>  <CAS> (3,287)
523-87-5

>  <URL> (3,287)
http://www.selleck.cn/products/dimenhydrinate.html

$$$$

csChFnd80/07292114242D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    3.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.6710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
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 13  9  2  0  0  0  0
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M  END
>  <Mol_ID> (3,288)
5275

>  <Formula> (3,288)
C10H8OS3

>  <MolWeight> (3,288)
240.36492

>  <Cat> (3,288)
S4744

>  <Name> (3,288)
Anethole trithione

>  <Synonyms> (3,288)
N/A

>  <Target> (3,288)
Others

>  <Form> (3,288)
Free Base

>  <CAS> (3,288)
532-11-6

>  <URL> (3,288)
http://www.selleck.cn/products/anethole-trithione.html

$$$$

csChFnd80/07292114242D

 35 36  0  0  0  0  0  0  0  0999 V2000
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
   15.7617    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
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  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
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 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (3,289)
5277

>  <Formula> (3,289)
C28H34Cl2F2N2O

>  <MolWeight> (3,289)
523.4851664

>  <Cat> (3,289)
S5796

>  <Name> (3,289)
Vanoxerine dihydrochloride

>  <Synonyms> (3,289)
GBR-12909

>  <Target> (3,289)
Dopamine Receptor

>  <Form> (3,289)
dihydrochloride

>  <CAS> (3,289)
67469-78-7

>  <URL> (3,289)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/07292114242D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    6.0820    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (3,290)
5284

>  <Formula> (3,290)
C10H20O

>  <MolWeight> (3,290)
156.2652

>  <Cat> (3,290)
S5868

>  <Name> (3,290)
DL-Menthol

>  <Synonyms> (3,290)
N/A

>  <Target> (3,290)
Others

>  <Form> (3,290)
Free Base

>  <CAS> (3,290)
89-78-1

>  <URL> (3,290)
http://www.selleck.cn/products/dl-menthol.html

$$$$

csChFnd80/07292114242D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.8984    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7221    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.3751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2982    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1001    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  4  1  0  0  0  0
  4  6  2  0  0  0  0
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 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  0  0  0  0
 21 15  1  0  0  0  0
 17 21  1  0  0  0  0
 22 17  1  0  0  0  0
 24 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,291)
5285

>  <Formula> (3,291)
C18H21N3O2S

>  <MolWeight> (3,291)
343.44324

>  <Cat> (3,291)
S5885

>  <Name> (3,291)
Rabeprazole Related Compound E

>  <Synonyms> (3,291)
Rabeprazole thioether

>  <Target> (3,291)
Others

>  <Form> (3,291)
Free Base

>  <CAS> (3,291)
117977-21-6

>  <URL> (3,291)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/07292114242D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8436    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6311    1.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0309    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    1.4294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    9.6845    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8563    2.0526    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3563    3.2651    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  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
 17 19  2  0  0  0  0
 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> (3,292)
5286

>  <Formula> (3,292)
C13H22N2O6S

>  <MolWeight> (3,292)
334.38858

>  <Cat> (3,292)
S5886

>  <Name> (3,292)
Hodostin

>  <Synonyms> (3,292)
N/A

>  <Target> (3,292)
AChR

>  <Form> (3,292)
Free Base

>  <CAS> (3,292)
51-60-5

>  <URL> (3,292)
http://www.selleck.cn/products/hodostin.html

$$$$

csChFnd80/07292114242D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    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
    8.6061    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0326    0.0000 N   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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    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    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  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  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (3,293)
5291

>  <Formula> (3,293)
C16H21Cl2N3O2

>  <MolWeight> (3,293)
358.26284

>  <Cat> (3,293)
S5939

>  <Name> (3,293)
Bendamustine

>  <Synonyms> (3,293)
SDX105

>  <Target> (3,293)
Others

>  <Form> (3,293)
Free Base

>  <CAS> (3,293)
16506-27-7

>  <URL> (3,293)
http://www.selleck.cn/products/bendamustine.html

$$$$

csChFnd80/07292114242D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  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
    2.4249    2.1000    0.0000 C   0  0  2  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    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    6.0622    0.0000    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
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,294)
5298

>  <Formula> (3,294)
C6H13NO5

>  <MolWeight> (3,294)
179.17112

>  <Cat> (3,294)
S6400

>  <Name> (3,294)
Glucosamine

>  <Synonyms> (3,294)
2-amino-2-deoxy-D-glucose

>  <Target> (3,294)
Others

>  <Form> (3,294)
Free Base

>  <CAS> (3,294)
3416-24-8

>  <URL> (3,294)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/07292114242D

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   0  0  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
M  END
>  <Mol_ID> (3,295)
5300

>  <Formula> (3,295)
C2H7NS

>  <MolWeight> (3,295)
77.14868

>  <Cat> (3,295)
S6402

>  <Name> (3,295)
2-Aminoethanethiol

>  <Synonyms> (3,295)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercapt

>  <Target> (3,295)
Others

>  <Form> (3,295)
Free Base

>  <CAS> (3,295)
60-23-1

>  <URL> (3,295)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/07292114242D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,296)
5302

>  <Formula> (3,296)
C7H7NO2

>  <MolWeight> (3,296)
137.13598

>  <Cat> (3,296)
S6404

>  <Name> (3,296)
Salicylamide

>  <Synonyms> (3,296)
o-hydroxybenzamide

>  <Target> (3,296)
Immunology & Inflamm

>  <Form> (3,296)
Free Base

>  <CAS> (3,296)
65-45-2

>  <URL> (3,296)
http://www.selleck.cn/products/salicylamide.html

$$$$

csChFnd80/07292114242D

 16 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
    3.6373    1.4000    0.0000 C   0  0  3  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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Cl  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    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.8876    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
   11.5402    1.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  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
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 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,297)
5304

>  <Formula> (3,297)
C12H19Cl2NO

>  <MolWeight> (3,297)
264.19136

>  <Cat> (3,297)
S6407

>  <Name> (3,297)
Tulobuterol hydrochloride

>  <Synonyms> (3,297)
N/A

>  <Target> (3,297)
Adrenergic Receptor

>  <Form> (3,297)
hydrochloride

>  <CAS> (3,297)
56776-01-3

>  <URL> (3,297)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/07292114242D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    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  8  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
 10 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  2  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
M  END
>  <Mol_ID> (3,298)
5306

>  <Formula> (3,298)
C18H27NO3

>  <MolWeight> (3,298)
305.41188

>  <Cat> (3,298)
S6409

>  <Name> (3,298)
Zucapsaicin

>  <Synonyms> (3,298)
N/A

>  <Target> (3,298)
TRPV

>  <Form> (3,298)
Free Base

>  <CAS> (3,298)
25775-90-0

>  <URL> (3,298)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/07292114242D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,299)
5307

>  <Formula> (3,299)
C19H20ClN3

>  <MolWeight> (3,299)
325.8352

>  <Cat> (3,299)
S6410

>  <Name> (3,299)
Clemizole

>  <Synonyms> (3,299)
N/A

>  <Target> (3,299)
Histamine Receptor

>  <Form> (3,299)
Free Base

>  <CAS> (3,299)
442-52-4

>  <URL> (3,299)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/07292114242D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1556    3.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.0413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2539    2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.7516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6620    2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,300)
5308

>  <Formula> (3,300)
C9H14N4O3

>  <MolWeight> (3,300)
226.23246

>  <Cat> (3,300)
S6411

>  <Name> (3,300)
Nimorazole

>  <Synonyms> (3,300)
N/A

>  <Target> (3,300)
Anti-infection

>  <Form> (3,300)
Free Base

>  <CAS> (3,300)
6506-37-2

>  <URL> (3,300)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/07292114242D

 37 40  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   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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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 16 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 24 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 30 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,301)
5309

>  <Formula> (3,301)
C32H36N2O3

>  <MolWeight> (3,301)
496.63984

>  <Cat> (3,301)
S6413

>  <Name> (3,301)
fexaramine

>  <Synonyms> (3,301)
N/A

>  <Target> (3,301)
FXR

>  <Form> (3,301)
Free Base

>  <CAS> (3,301)
574013-66-4

>  <URL> (3,301)
http://www.selleck.cn/products/fexaramine.html

$$$$

csChFnd80/07292114242D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2895    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
 28 31  1  0  0  0  0
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  2 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,306)
5323

>  <Formula> (3,306)
C24H29N3O3S

>  <MolWeight> (3,306)
439.57036

>  <Cat> (3,306)
S6427

>  <Name> (3,306)
AZ876

>  <Form> (3,306)
Free Base

>  <CAS> (3,306)
898800-26-5

$$$$

csChFnd80/07292114242D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    1.2082    1.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,307)
5330

>  <Formula> (3,307)
C17H19N3O2S

>  <MolWeight> (3,307)
329.41666

>  <Cat> (3,307)
S6438

>  <Name> (3,307)
Ufiprazole

>  <Synonyms> (3,307)
Omeprazole sulfide

>  <Target> (3,307)
Others

>  <Form> (3,307)
Free Base

>  <CAS> (3,307)
73590-85-9

>  <URL> (3,307)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/07292114242D

 47 49  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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 17 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
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 43 46  1  0  0  0  0
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M  END
>  <Mol_ID> (3,308)
5333

>  <Formula> (3,308)
C33H44N4O10

>  <MolWeight> (3,308)
656.72326

>  <Cat> (3,308)
S6441

>  <Name> (3,308)
Riboflavin Tetrabutyrate

>  <Synonyms> (3,308)
N/A

>  <Target> (3,308)
Others

>  <Form> (3,308)
Tetrabutyrate

>  <CAS> (3,308)
752-56-7 

>  <URL> (3,308)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/07292114242D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.5260    6.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    6.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9301    4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5768    3.6518    0.0000 Na  0  3  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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  1  4  1  0  0  0  0
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  6 27  1  0  0  0  0
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 14 23  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,309)
5337

>  <Formula> (3,309)
C34H31CuN4Na3O6

>  <MolWeight> (3,309)
724.14845

>  <Cat> (3,309)
S6445

>  <Name> (3,309)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (3,309)
N/A

>  <Target> (3,309)
Others

>  <Form> (3,309)
sodium copper salt

>  <CAS> (3,309)
11006-34-1

>  <URL> (3,309)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/07292114242D

 22 23  0  0  0  0  0  0  0  0999 V2000
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   12.1161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,310)
5341

>  <Formula> (3,310)
C17H18F2N2O

>  <MolWeight> (3,310)
304.3344264

>  <Cat> (3,310)
S2132

>  <Name> (3,310)
SR4370

>  <Synonyms> (3,310)
N/A

>  <Target> (3,310)
HDAC

>  <Form> (3,310)
Free Base

>  <CAS> (3,310)
1816294-67-3

>  <URL> (3,310)
http://www.selleck.cn/products/sr4370.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,311)
5344

>  <Formula> (3,311)
C19H18O9

>  <MolWeight> (3,311)
390.34082

>  <Cat> (3,311)
S6453

>  <Name> (3,311)
Bicyclol 

>  <Synonyms> (3,311)
SY-801

>  <Target> (3,311)
Others

>  <Form> (3,311)
Free Base

>  <CAS> (3,311)
118159-48-1

>  <URL> (3,311)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,312)
5346

>  <Formula> (3,312)
C24H30ClN3O7

>  <MolWeight> (3,312)
507.9639

>  <Cat> (3,312)
S6455

>  <Name> (3,312)
Clebopride (malate)

>  <Synonyms> (3,312)
N/A

>  <Target> (3,312)
Dopamine Receptor

>  <Form> (3,312)
malate

>  <CAS> (3,312)
57645-91-7

>  <URL> (3,312)
http://www.selleck.cn/products/clebopride.html

$$$$

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>  <Mol_ID> (3,313)
5347

>  <Formula> (3,313)
C30H46O4

>  <MolWeight> (3,313)
470.68384

>  <Cat> (3,313)
S6456

>  <Name> (3,313)
Glycyrrhetinic acid

>  <Synonyms> (3,313)
N/A

>  <Target> (3,313)
Others

>  <Form> (3,313)
Free Base

>  <CAS> (3,313)
1449-05-4

>  <URL> (3,313)
http://www.selleck.cn/products/glycyrrhetinic-acid.html

$$$$

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M  END
>  <Mol_ID> (3,314)
5348

>  <Formula> (3,314)
C19H19FO4

>  <MolWeight> (3,314)
330.3501632

>  <Cat> (3,314)
S6457

>  <Name> (3,314)
Flurbiprofen Axetil

>  <Synonyms> (3,314)
N/A

>  <Target> (3,314)
COX

>  <Form> (3,314)
Free Base

>  <CAS> (3,314)
91503-79-6

>  <URL> (3,314)
http://www.selleck.cn/products/flurbiprofen-axetil.html

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csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,315)
5349

>  <Formula> (3,315)
C10H13N3O5S

>  <MolWeight> (3,315)
287.29232

>  <Cat> (3,315)
S6459

>  <Name> (3,315)
Nifurtimox

>  <Synonyms> (3,315)
BAY-2502

>  <Target> (3,315)
Anti-infection

>  <Form> (3,315)
Free Base

>  <CAS> (3,315)
23256-30-6

>  <URL> (3,315)
http://www.selleck.cn/products/nifurtimox.html

$$$$

csChFnd80/07292114242D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,316)
5359

>  <Formula> (3,316)
C20H24N2OS

>  <MolWeight> (3,316)
340.48236

>  <Cat> (3,316)
S6471

>  <Name> (3,316)
Lucanthone

>  <Synonyms> (3,316)
N/A

>  <Target> (3,316)
Autophagy

>  <Form> (3,316)
Free Base

>  <CAS> (3,316)
479-50-5

>  <URL> (3,316)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/07292114242D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,317)
5362

>  <Formula> (3,317)
C20H30O2

>  <MolWeight> (3,317)
302.451

>  <Cat> (3,317)
S6476

>  <Name> (3,317)
Eicosapentaenoic Acid

>  <Synonyms> (3,317)
N/A

>  <Target> (3,317)
Immunology & Inflamm

>  <Form> (3,317)
Free Base

>  <CAS> (3,317)
10417-94-4

>  <URL> (3,317)
http://www.selleck.cn/products/eicosapentaenoic-acid.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (3,318)
5370

>  <Formula> (3,318)
C23H18N6O2

>  <MolWeight> (3,318)
410.42802

>  <Cat> (3,318)
S7137

>  <Name> (3,318)
GLPG0634 analogue

>  <Synonyms> (3,318)
N/A

>  <Target> (3,318)
JAK

>  <Form> (3,318)
Free Base

>  <CAS> (3,318)
1206101-20-3

>  <URL> (3,318)
http://www.selleck.cn/products/glpg0634.html

$$$$

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1346704-33-3

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http://www.selleck.cn/products/gsk343.html

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N/A

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Liver X Receptor

>  <Form> (3,320)
Free Base

>  <CAS> (3,320)
1613028-81-1

>  <URL> (3,320)
http://www.selleck.cn/products/sr9243.html

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ALK

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1197953-54-0

>  <URL> (3,321)
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>  <Mol_ID> (3,326)
5380

>  <Formula> (3,326)
C19H28Cl2N4O2

>  <MolWeight> (3,326)
415.35722

>  <Cat> (3,326)
S8769

>  <Name> (3,326)
Tinostamustine(EDO-S101)

>  <Synonyms> (3,326)
N/A

>  <Target> (3,326)
HDAC

>  <Form> (3,326)
Free Base

>  <CAS> (3,326)
1236199-60-2

>  <URL> (3,326)
http://www.selleck.cn/products/tinostamustine.html

$$$$

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M  END
>  <Mol_ID> (3,327)
5381

>  <Formula> (3,327)
C32H31N3O5S

>  <MolWeight> (3,327)
569.67064

>  <Cat> (3,327)
S8788

>  <Name> (3,327)
CH7057288

>  <Synonyms> (3,327)
N/A

>  <Target> (3,327)
Trk receptor

>  <Form> (3,327)
Free Base

>  <CAS> (3,327)
2095616-82-1

>  <URL> (3,327)
http://www.selleck.cn/products/ch7057288.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (3,328)
5382

>  <Formula> (3,328)
C27H29N5O3

>  <MolWeight> (3,328)
471.55086

>  <Cat> (3,328)
S8791

>  <Name> (3,328)
Zanubrutinib (BGB-3111)

>  <Synonyms> (3,328)
N/A

>  <Target> (3,328)
BTK

>  <Form> (3,328)
Free Base

>  <CAS> (3,328)
1691249-45-2

>  <URL> (3,328)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

$$$$

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>  <Mol_ID> (3,329)
5384

>  <Formula> (3,329)
C22H16F4N4OS

>  <MolWeight> (3,329)
460.4472528

>  <Cat> (3,329)
S8793

>  <Name> (3,329)
ULK-101

>  <Synonyms> (3,329)
N/A

>  <Target> (3,329)
Autophagy

>  <Form> (3,329)
Free Base

>  <CAS> (3,329)
no cas

>  <URL> (3,329)
http://www.selleck.cn/products/ulk-101.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,330)
5385

>  <Formula> (3,330)
C27H23FN4O4

>  <MolWeight> (3,330)
486.4943232

>  <Cat> (3,330)
S8795

>  <Name> (3,330)
FDL169

>  <Synonyms> (3,330)
N/A

>  <Target> (3,330)
CFTR

>  <Form> (3,330)
Free Base

>  <CAS> (3,330)
1628416-28-3

>  <URL> (3,330)
http://www.selleck.cn/products/fdl169.html

$$$$

csChFnd80/07292114242D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,331)
6638

>  <Formula> (3,331)
C14H14ClFN8

>  <MolWeight> (3,331)
348.7659632

>  <Cat> (3,331)
S2162

>  <Name> (3,331)
AZD1480

>  <Synonyms> (3,331)
N/A

>  <Target> (3,331)
JAK

>  <Form> (3,331)
free base

>  <CAS> (3,331)
935666-88-9

>  <URL> (3,331)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/07292114242D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,332)
6644

>  <Formula> (3,332)
C26H21F3N4O4

>  <MolWeight> (3,332)
510.4645496

>  <Cat> (3,332)
S6412

>  <Name> (3,332)
Altiratinib

>  <Synonyms> (3,332)
DCC-2701

>  <Target> (3,332)
Trk receptor

>  <Form> (3,332)
free base

>  <CAS> (3,332)
1345847-93-9

>  <URL> (3,332)
http://www.selleck.cn/products/altiratinib.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,333)
6645

>  <Formula> (3,333)
C15H18N2O9

>  <MolWeight> (3,333)
370.31142

>  <Cat> (3,333)
S6484

>  <Name> (3,333)
uridine triacetate

>  <Synonyms> (3,333)
vistonuridine, PN401

>  <Target> (3,333)
Others

>  <Form> (3,333)
triacetate

>  <CAS> (3,333)
4105-38-8

>  <URL> (3,333)
http://www.selleck.cn/products/uridine-triacetate.html

$$$$

csChFnd80/07292114242D

 40 45  0  0  0  0  0  0  0  0999 V2000
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   13.8469    3.8369    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 30  1  0  0  0  0
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  3 24  1  0  0  0  0
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  4  5  1  0  0  0  0
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  5 18  1  0  0  0  0
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 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,334)
6647

>  <Formula> (3,334)
C23H28GdN3Na2O11

>  <MolWeight> (3,334)
725.71146

>  <Cat> (3,334)
S6488

>  <Name> (3,334)
Gadoxetate sodium

>  <Synonyms> (3,334)
N/A

>  <Target> (3,334)
Others

>  <Form> (3,334)
sodium

>  <CAS> (3,334)
135326-22-6

>  <URL> (3,334)
http://www.selleck.cn/products/gadoxetate-sodium.html

$$$$

csChFnd80/07292114242D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    2.4249    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> (3,335)
6650

>  <Formula> (3,335)
C9H5ClN4

>  <MolWeight> (3,335)
204.6158

>  <Cat> (3,335)
S6494

>  <Name> (3,335)
CCCP

>  <Synonyms> (3,335)
Carbonyl cyanide m-chlorophenyl hydrazone

>  <Target> (3,335)
Others

>  <Form> (3,335)
free base

>  <CAS> (3,335)
555-60-2

>  <URL> (3,335)
http://www.selleck.cn/products/cccp.html

$$$$

csChFnd80/07292114242D

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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
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  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
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  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,336)
6651

>  <Formula> (3,336)
C8H7BrO3

>  <MolWeight> (3,336)
231.04338

>  <Cat> (3,336)
S6495

>  <Name> (3,336)
6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (3,336)
N/A

>  <Target> (3,336)
Others

>  <Form> (3,336)
free base

>  <CAS> (3,336)
20035-41-0

>  <URL> (3,336)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

$$$$

csChFnd80/07292114242D

 30 32  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
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  1  2  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,337)
6652

>  <Formula> (3,337)
C24H38N2O4

>  <MolWeight> (3,337)
418.56952

>  <Cat> (3,337)
S6496

>  <Name> (3,337)
Genz-123346 free base

>  <Synonyms> (3,337)
N/A

>  <Target> (3,337)
Others

>  <Form> (3,337)
free base

>  <CAS> (3,337)
491833-30-8

>  <URL> (3,337)
http://www.selleck.cn/products/genz-123346-free-base.html

$$$$

csChFnd80/07292114242D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,338)
6653

>  <Formula> (3,338)
C13H13NO3S

>  <MolWeight> (3,338)
263.31222

>  <Cat> (3,338)
S6497

>  <Name> (3,338)
SMI-16a

>  <Synonyms> (3,338)
N/A

>  <Target> (3,338)
Pim

>  <Form> (3,338)
free base

>  <CAS> (3,338)
587852-28-6

>  <URL> (3,338)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/07292114242D

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924473-59-6

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>  <MolWeight> (3,343)
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>  <Name> (3,343)
X-376

>  <Synonyms> (3,343)
N/A

>  <Target> (3,343)
ALK

>  <Form> (3,343)
free base

>  <CAS> (3,343)
1365267-27-1

>  <URL> (3,343)
http://www.selleck.cn/products/x-376.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,344)
6661

>  <Formula> (3,344)
C16H15N3O2

>  <MolWeight> (3,344)
281.3092

>  <Cat> (3,344)
S6506

>  <Name> (3,344)
Compound 401

>  <Synonyms> (3,344)
N/A

>  <Target> (3,344)
DNA-PK

>  <Form> (3,344)
free base

>  <CAS> (3,344)
168425-64-7

>  <URL> (3,344)
http://www.selleck.cn/products/compound-401.html

$$$$

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6663

>  <Formula> (3,345)
C24H26N4O3S

>  <MolWeight> (3,345)
450.55324

>  <Cat> (3,345)
S6508

>  <Name> (3,345)
Mitapivat

>  <Synonyms> (3,345)
AG-348

>  <Target> (3,345)
PKM

>  <Form> (3,345)
free base

>  <CAS> (3,345)
1260075-17-9

>  <URL> (3,345)
http://www.selleck.cn/products/mitapivat.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (3,346)
6664

>  <Formula> (3,346)
C16H12N2O3

>  <MolWeight> (3,346)
280.27808

>  <Cat> (3,346)
S6509

>  <Name> (3,346)
AG 494

>  <Synonyms> (3,346)
N/A

>  <Target> (3,346)
EGFR

>  <Form> (3,346)
free base

>  <CAS> (3,346)
133550-35-3

>  <URL> (3,346)
http://www.selleck.cn/products/ag-494.html

$$$$

csChFnd80/07292114242D

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6666

>  <Formula> (3,347)
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>  <MolWeight> (3,347)
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>  <Cat> (3,347)
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>  <Synonyms> (3,347)
N/A

>  <Target> (3,347)
TNF-alpha

>  <Form> (3,347)
free base

>  <CAS> (3,347)
1956370-21-0

>  <URL> (3,347)
http://www.selleck.cn/products/ripa-56.html

$$$$

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18274-81-2

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EGFR

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free base

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136831-49-7

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195371-52-9

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EGFR

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free base

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133550-34-2

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M  END
>  <Mol_ID> (3,372)
6696

>  <Formula> (3,372)
C19H18N4OS

>  <MolWeight> (3,372)
350.43742

>  <Cat> (3,372)
S6565

>  <Name> (3,372)
JK184

>  <Synonyms> (3,372)
N/A

>  <Target> (3,372)
Hedgehog/Smoothened

>  <Form> (3,372)
free base

>  <CAS> (3,372)
315703-52-7

>  <URL> (3,372)
http://www.selleck.cn/products/jk184.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,373)
6697

>  <Formula> (3,373)
C13H16NNaO4S

>  <MolWeight> (3,373)
305.32521

>  <Cat> (3,373)
S6566

>  <Name> (3,373)
NSC23005 Sodium

>  <Synonyms> (3,373)
N/A

>  <Target> (3,373)
Others

>  <Form> (3,373)
Sodium

>  <CAS> (3,373)
1796596-46-7

>  <URL> (3,373)
http://www.selleck.cn/products/nsc23005-sodium.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,374)
6698

>  <Formula> (3,374)
C22H19N3O3

>  <MolWeight> (3,374)
373.40456

>  <Cat> (3,374)
S6567

>  <Name> (3,374)
Src Inhibitor 1

>  <Synonyms> (3,374)
N/A

>  <Target> (3,374)
Src

>  <Form> (3,374)
free base

>  <CAS> (3,374)
179248-59-0

>  <URL> (3,374)
http://www.selleck.cn/products/src-inhibitor-1.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,375)
6699

>  <Formula> (3,375)
C15H19N5

>  <MolWeight> (3,375)
269.34486

>  <Cat> (3,375)
S6569

>  <Name> (3,375)
VUF10460

>  <Synonyms> (3,375)
N/A

>  <Target> (3,375)
Histamine Receptor

>  <Form> (3,375)
free base

>  <CAS> (3,375)
1028327-66-3

>  <URL> (3,375)
http://www.selleck.cn/products/vuf10460.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (3,376)
6700

>  <Formula> (3,376)
C19H20N4O3

>  <MolWeight> (3,376)
352.3871

>  <Cat> (3,376)
S6571

>  <Name> (3,376)
BQR695

>  <Synonyms> (3,376)
NVP-BQR695

>  <Target> (3,376)
PI4K

>  <Form> (3,376)
free base

>  <CAS> (3,376)
1513879-21-4

>  <URL> (3,376)
http://www.selleck.cn/products/bqr695.html

$$$$

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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,377)
6701

>  <Formula> (3,377)
C20H22O6

>  <MolWeight> (3,377)
358.38508

>  <Cat> (3,377)
S6573

>  <Name> (3,377)
MD2-IN-1

>  <Synonyms> (3,377)
N/A

>  <Target> (3,377)
Others

>  <Form> (3,377)
free base

>  <CAS> (3,377)
111797-22-9

>  <URL> (3,377)
http://www.selleck.cn/products/md2-in-1.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,378)
6703

>  <Formula> (3,378)
C11H7IN2O4

>  <MolWeight> (3,378)
358.08875

>  <Cat> (3,378)
S6575

>  <Name> (3,378)
C-176 STING inhibitor

>  <Synonyms> (3,378)
N/A

>  <Target> (3,378)
Others

>  <Form> (3,378)
free base

>  <CAS> (3,378)
314054-00-7

>  <URL> (3,378)
http://www.selleck.cn/products/c-176-sting-inhibitor.html

$$$$

csChFnd80/07292114242D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,379)
6706

>  <Formula> (3,379)
C16H16F3N5

>  <MolWeight> (3,379)
335.3269496

>  <Cat> (3,379)
S6578

>  <Name> (3,379)
Longdaysin

>  <Synonyms> (3,379)
N/A

>  <Target> (3,379)
Casein Kinase

>  <Form> (3,379)
free base

>  <CAS> (3,379)
1353867-91-0

>  <URL> (3,379)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/07292114242D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,380)
6709

>  <Formula> (3,380)
C26H34O8

>  <MolWeight> (3,380)
474.54336

>  <Cat> (3,380)
S6588

>  <Name> (3,380)
Methylprednisolone hemisuccinate

>  <Synonyms> (3,380)
N/A

>  <Target> (3,380)
Others

>  <Form> (3,380)
free base

>  <CAS> (3,380)
2921-57-5

>  <URL> (3,380)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/07292114242D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,381)
6710

>  <Formula> (3,381)
C25H36O6

>  <MolWeight> (3,381)
432.54974

>  <Cat> (3,381)
S6590

>  <Name> (3,381)
Hydrocortisone butyrate

>  <Synonyms> (3,381)
N/A

>  <Target> (3,381)
Others

>  <Form> (3,381)
free base

>  <CAS> (3,381)
13609-67-1

>  <URL> (3,381)
http://www.selleck.cn/products/hydrocortisone-butyrate.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,382)
6712

>  <Formula> (3,382)
C15H14O3

>  <MolWeight> (3,382)
242.26986

>  <Cat> (3,382)
S6601

>  <Name> (3,382)
(¡À)-Equol

>  <Synonyms> (3,382)
N/A

>  <Target> (3,382)
Estrogen/progestogen

>  <Form> (3,382)
free base

>  <CAS> (3,382)
94105-90-5

>  <URL> (3,382)
http://www.selleck.cn/products/equol.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,383)
6713

>  <Formula> (3,383)
C15H12ClNO

>  <MolWeight> (3,383)
257.71488

>  <Cat> (3,383)
S6605

>  <Name> (3,383)
AR7

>  <Synonyms> (3,383)
N/A

>  <Target> (3,383)
Retinoid Receptor

>  <Form> (3,383)
free base

>  <CAS> (3,383)
80306-38-3

>  <URL> (3,383)
http://www.selleck.cn/products/ar7.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,384)
6716

>  <Formula> (3,384)
C25H35NO5S

>  <MolWeight> (3,384)
461.6141

>  <Cat> (3,384)
S6610

>  <Name> (3,384)
GSK2981278

>  <Synonyms> (3,384)
N/A

>  <Target> (3,384)
Others

>  <Form> (3,384)
free base

>  <CAS> (3,384)
1474110-21-8

>  <URL> (3,384)
http://www.selleck.cn/products/gsk2981278.html

$$$$

csChFnd80/07292114242D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,385)
6721

>  <Formula> (3,385)
C18H23ClN4O

>  <MolWeight> (3,385)
346.85442

>  <Cat> (3,385)
S8438

>  <Name> (3,385)
T-3775440 HCl

>  <Synonyms> (3,385)
N/A

>  <Target> (3,385)
Histone Demethylase

>  <Form> (3,385)
HCl

>  <CAS> (3,385)
1422535-52-1

>  <URL> (3,385)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/07292114242D

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>  <Mol_ID> (3,386)
6722

>  <Formula> (3,386)
C21H17N9O2S

>  <MolWeight> (3,386)
459.48378

>  <Cat> (3,386)
S8676

>  <Name> (3,386)
Glumetinib

>  <Synonyms> (3,386)
N/A

>  <Target> (3,386)
c-Met

>  <Form> (3,386)
free base

>  <CAS> (3,386)
1642581-63-2

>  <URL> (3,386)
http://www.selleck.cn/products/glumetinib.html

$$$$

csChFnd80/07292114242D

 27 30  0  0  0  0  0  0  0  0999 V2000
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free base

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677331-12-3

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N/A

>  <Target> (3,388)
Bcl-6

>  <Form> (3,388)
free base

>  <CAS> (3,388)
2166387-64-8

>  <URL> (3,388)
http://www.selleck.cn/products/bi-3812.html

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>  <Target> (3,389)
HDAC

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free base

>  <CAS> (3,389)
1815580-06-3

>  <URL> (3,389)
http://www.selleck.cn/products/sklb-23bb.html

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1855871-76-9

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Rho

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2244904-70-7

>  <URL> (3,392)
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2162982-11-6

>  <URL> (3,393)
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1818314-88-3

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2328073-61-4

>  <URL> (3,396)
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JNK

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848344-36-5

>  <URL> (3,397)
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Serine/threonin kina

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free base

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2361659-62-1

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http://www.selleck.cn/products/gsk8612.html

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CDK

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free base

>  <CAS> (3,399)
1628256-23-4

>  <URL> (3,399)
http://www.selleck.cn/products/g1t38.html

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S2933

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AM580

>  <Synonyms> (3,400)
N/A

>  <Target> (3,400)
Retinoid Receptor

>  <Form> (3,400)
Free Base

>  <CAS> (3,400)
102121-60-8

>  <URL> (3,400)
http://www.selleck.cn/products/am580.html

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ALK

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2137030-98-7

>  <URL> (3,401)
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M  END
>  <Mol_ID> (3,402)
6740

>  <Formula> (3,402)
C42H69NO15

>  <MolWeight> (3,402)
827.99496

>  <Cat> (3,402)
S4421

>  <Name> (3,402)
Josamycin

>  <Synonyms> (3,402)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (3,402)
Anti-infection

>  <Form> (3,402)
Free Base

>  <CAS> (3,402)
16846-24-5

>  <URL> (3,402)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,403)
6746

>  <Formula> (3,403)
C21H16F3N3O3

>  <MolWeight> (3,403)
415.3652496

>  <Cat> (3,403)
S6526

>  <Name> (3,403)
SKLB 610

>  <Synonyms> (3,403)
N/A

>  <Target> (3,403)
VEGFR

>  <Form> (3,403)
Free Base

>  <CAS> (3,403)
1125780-41-7

>  <URL> (3,403)
http://www.selleck.cn/products/sklb610.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,404)
6747

>  <Formula> (3,404)
C17H16BrN3O2

>  <MolWeight> (3,404)
374.23184

>  <Cat> (3,404)
S6530

>  <Name> (3,404)
EBE-A22

>  <Synonyms> (3,404)
N/A

>  <Target> (3,404)
Others

>  <Form> (3,404)
Free Base

>  <CAS> (3,404)
229476-53-3

>  <URL> (3,404)
http://www.selleck.cn/products/ebe-a22.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,405)
6748

>  <Formula> (3,405)
C18H24N6O

>  <MolWeight> (3,405)
340.42276

>  <Cat> (3,405)
S6531

>  <Name> (3,405)
Bohemine

>  <Synonyms> (3,405)
N/A

>  <Target> (3,405)
CDK

>  <Form> (3,405)
Free Base

>  <CAS> (3,405)
189232-42-6

>  <URL> (3,405)
http://www.selleck.cn/products/bohemine.html

$$$$

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>  <Form> (3,410)
Free Base

>  <CAS> (3,410)
945128-26-7

>  <URL> (3,410)
http://www.selleck.cn/products/cym5541.html

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>  <Target> (3,411)
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>  <Form> (3,411)
Free Base

>  <CAS> (3,411)
288628-05-7

>  <URL> (3,411)
http://www.selleck.cn/products/irosustat.html

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>  <Formula> (3,412)
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>  <MolWeight> (3,412)
415.7940896

>  <Cat> (3,412)
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>  <Name> (3,412)
ML348

>  <Synonyms> (3,412)
N/A

>  <Target> (3,412)
Others

>  <Form> (3,412)
Free Base

>  <CAS> (3,412)
899713-86-1

>  <URL> (3,412)
http://www.selleck.cn/products/ml348.html

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>  <Target> (3,413)
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100872-83-1

>  <URL> (3,413)
http://www.selleck.cn/products/ml346.html

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>  <Formula> (3,414)
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>  <MolWeight> (3,414)
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>  <Cat> (3,414)
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>  <Target> (3,414)
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>  <Form> (3,414)
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>  <CAS> (3,414)
825658-06-8

>  <URL> (3,414)
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>  <Mol_ID> (3,415)
6765

>  <Formula> (3,415)
C27H38O3

>  <MolWeight> (3,415)
410.58882

>  <Cat> (3,415)
S6589

>  <Name> (3,415)
Norethisterone Enanthate

>  <Synonyms> (3,415)
norethindrone enanthate

>  <Target> (3,415)
Others

>  <Form> (3,415)
Free Base

>  <CAS> (3,415)
3836-23-5

>  <URL> (3,415)
http://www.selleck.cn/products/norethisterone-enanthate.html

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>  <Mol_ID> (3,416)
6766

>  <Formula> (3,416)
C26H33NaO8

>  <MolWeight> (3,416)
496.52519

>  <Cat> (3,416)
S6593

>  <Name> (3,416)
Methylprednisolone sodium succinate

>  <Synonyms> (3,416)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (3,416)
Immunology & Inflamm

>  <Form> (3,416)
Sodium succinate

>  <CAS> (3,416)
2375/3/3

>  <URL> (3,416)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

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>  <Mol_ID> (3,417)
6767

>  <Formula> (3,417)
C30H32ClN7O2

>  <MolWeight> (3,417)
558.07378

>  <Cat> (3,417)
S6595

>  <Name> (3,417)
THZ531

>  <Synonyms> (3,417)
N/A

>  <Target> (3,417)
CDK

>  <Form> (3,417)
Free Base

>  <CAS> (3,417)
1702809-17-3

>  <URL> (3,417)
http://www.selleck.cn/products/thz531.html

$$$$

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>  <Mol_ID> (3,418)
6768

>  <Formula> (3,418)
C10H5N3O3

>  <MolWeight> (3,418)
215.165

>  <Cat> (3,418)
S6596

>  <Name> (3,418)
AG-126

>  <Synonyms> (3,418)
N/A

>  <Target> (3,418)
ERK

>  <Form> (3,418)
Free Base

>  <CAS> (3,418)
118409-62-4

>  <URL> (3,418)
http://www.selleck.cn/products/ag-126.html

$$$$

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N/A

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TLR

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Free Base

>  <CAS> (3,419)
509093-47-4

>  <URL> (3,419)
http://www.selleck.cn/products/irak-1-4-inhibitor-i.html

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>  <Formula> (3,420)
C19H17Cl2N3O2S

>  <MolWeight> (3,420)
422.32818

>  <Cat> (3,420)
S6599

>  <Name> (3,420)
KM11060

>  <Synonyms> (3,420)
N/A

>  <Target> (3,420)
CFTR

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Free Base

>  <CAS> (3,420)
774549-97-2

>  <URL> (3,420)
http://www.selleck.cn/products/km11060.html

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6771

>  <Formula> (3,421)
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336.24676

>  <Cat> (3,421)
S6602

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TB5

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N/A

>  <Target> (3,421)
MAO

>  <Form> (3,421)
Free Base

>  <CAS> (3,421)
948841-07-4

>  <URL> (3,421)
http://www.selleck.cn/products/tb5.html

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>  <Formula> (3,422)
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>  <Target> (3,422)
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Free Base

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36341-25-0

>  <URL> (3,422)
http://www.selleck.cn/products/yl-109.html

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>  <Synonyms> (3,423)
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>  <CAS> (3,423)
1638250-96-0

>  <URL> (3,423)
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292.33844

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N/A

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CXCR

>  <Form> (3,424)
Free Base

>  <CAS> (3,424)
897657-95-3

>  <URL> (3,424)
http://www.selleck.cn/products/msx-122.html

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C22H21BrCl2N6O

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ABT 702 dihydrochloride

>  <Synonyms> (3,425)
N/A

>  <Target> (3,425)
Adenosine Receptor

>  <Form> (3,425)
Dihydrochloride

>  <CAS> (3,425)
1188890-28-9

>  <URL> (3,425)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

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6776

>  <Formula> (3,426)
C19H21ClFN3O4S

>  <MolWeight> (3,426)
441.9041432

>  <Cat> (3,426)
S6620

>  <Name> (3,426)
Danirixin (GSK1325756)

>  <Synonyms> (3,426)
N/A

>  <Target> (3,426)
CXCR

>  <Form> (3,426)
Free Base

>  <CAS> (3,426)
954126-98-8

>  <URL> (3,426)
http://www.selleck.cn/products/danirixin.html

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>  <Formula> (3,427)
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332.36254

>  <Cat> (3,427)
S6623

>  <Name> (3,427)
APY29

>  <Synonyms> (3,427)
N/A

>  <Target> (3,427)
IRE1

>  <Form> (3,427)
Free Base

>  <CAS> (3,427)
1216665-49-4

>  <URL> (3,427)
http://www.selleck.cn/products/apy29.html

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>  <Synonyms> (3,428)
N/A

>  <Target> (3,428)
HIV Protease

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Free Base

>  <CAS> (3,428)
701213-36-7

>  <URL> (3,428)
http://www.selleck.cn/products/temsavir-bms-626529.html

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96187-53-0

>  <URL> (3,429)
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E7820

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Others

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Free Base

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289483-69-8

>  <URL> (3,430)
http://www.selleck.cn/products/e7820.html

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6784

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C21H15F2N3O3S

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S6629

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GNE-617

>  <Synonyms> (3,431)
N/A

>  <Target> (3,431)
NAMPT

>  <Form> (3,431)
Free Base

>  <CAS> (3,431)
1362154-70-8

>  <URL> (3,431)
http://www.selleck.cn/products/gne-617.html

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6785

>  <Formula> (3,432)
C25H28ClN3O4

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S6631

>  <Name> (3,432)
Belotecan (CKD-602) hydrochloride

>  <Synonyms> (3,432)
N/A

>  <Target> (3,432)
Topoisomerase

>  <Form> (3,432)
Hydrochloride

>  <CAS> (3,432)
213819-48-8

>  <URL> (3,432)
http://www.selleck.cn/products/belotecan-ckd-602-hydrochloride.html

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1228690-36-5

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883031-03-6

>  <URL> (3,434)
http://www.selleck.cn/products/hc-067047.html

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303997-35-5

>  <URL> (3,435)
http://www.selleck.cn/products/r-7050.html

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878385-84-3

>  <URL> (3,436)
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2226517-76-4

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N/A

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IDO/TDO

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Free Base

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914638-30-5

>  <URL> (3,451)
http://www.selleck.cn/products/ido-in-1.html

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N/A

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JNK

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Hydrochloride

>  <CAS> (3,452)
1438391-30-0

>  <URL> (3,452)
http://www.selleck.cn/products/cc-401-hydrochloride.html

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6814

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C18H15NO4

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>  <Cat> (3,453)
S6732

>  <Name> (3,453)
7ACC2

>  <Synonyms> (3,453)
N/A

>  <Target> (3,453)
MCT

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Free Base

>  <CAS> (3,453)
1472624-85-3

>  <URL> (3,453)
http://www.selleck.cn/products/7acc2.html

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6816

>  <Formula> (3,454)
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>  <MolWeight> (3,454)
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>  <Cat> (3,454)
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>  <Name> (3,454)
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>  <Synonyms> (3,454)
N/A

>  <Target> (3,454)
Casein Kinase

>  <Form> (3,454)
Free Base

>  <CAS> (3,454)
950912-80-8

>  <URL> (3,454)
http://www.selleck.cn/products/pf-670462.html

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929007-72-7

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Inauhzin

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Sirtuin

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309271-94-1

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N/A

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Wnt/beta-catenin

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Free Base

>  <CAS> (3,461)
664993-53-7

>  <URL> (3,461)
http://www.selleck.cn/products/jw55.html

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>  <Cat> (3,462)
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>  <Name> (3,462)
APD668

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JNJ28630368

>  <Target> (3,462)
GPR

>  <Form> (3,462)
Free Base

>  <CAS> (3,462)
832714-46-2

>  <URL> (3,462)
http://www.selleck.cn/products/apd668.html

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>  <Synonyms> (3,463)
N/A

>  <Target> (3,463)
Topoisomerase

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>  <CAS> (3,463)
522650-83-5

>  <URL> (3,463)
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M  END
>  <Mol_ID> (3,464)
6828

>  <Formula> (3,464)
C24H18F3N3O3S2

>  <MolWeight> (3,464)
517.5432296

>  <Cat> (3,464)
S6748

>  <Name> (3,464)
ML364

>  <Synonyms> (3,464)
N/A

>  <Target> (3,464)
DUB

>  <Form> (3,464)
Free Base

>  <CAS> (3,464)
1991986-30-1

>  <URL> (3,464)
http://www.selleck.cn/products/ml364.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,465)
6829

>  <Formula> (3,465)
C19H26N2O3

>  <MolWeight> (3,465)
330.42134

>  <Cat> (3,465)
S6749

>  <Name> (3,465)
ASP-9521

>  <Synonyms> (3,465)
N/A

>  <Target> (3,465)
Others

>  <Form> (3,465)
Free Base

>  <CAS> (3,465)
1126084-37-4

>  <URL> (3,465)
http://www.selleck.cn/products/asp-9521.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,466)
6830

>  <Formula> (3,466)
C16H17N3O2

>  <MolWeight> (3,466)
283.32508

>  <Cat> (3,466)
S6751

>  <Name> (3,466)
Brevianamide F

>  <Synonyms> (3,466)
N/A

>  <Target> (3,466)
Others

>  <Form> (3,466)
Free Base

>  <CAS> (3,466)
38136-70-8

>  <URL> (3,466)
http://www.selleck.cn/products/brevianamide-f.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,467)
6831

>  <Formula> (3,467)
C24H20N2O3

>  <MolWeight> (3,467)
384.4272

>  <Cat> (3,467)
S6752

>  <Name> (3,467)
Y16

>  <Synonyms> (3,467)
N/A

>  <Target> (3,467)
Rho

>  <Form> (3,467)
Free Base

>  <CAS> (3,467)
429653-73-6

>  <URL> (3,467)
http://www.selleck.cn/products/y16.html

$$$$

csChFnd80/07292114242D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,468)
6834

>  <Formula> (3,468)
C30H32ClFN2O

>  <MolWeight> (3,468)
491.0392832

>  <Cat> (3,468)
S6756

>  <Name> (3,468)
Siramesine HCl

>  <Synonyms> (3,468)
Lu 28-179 HCl

>  <Target> (3,468)
Others

>  <Form> (3,468)
Hydrochloride

>  <CAS> (3,468)
224177-60-0

>  <URL> (3,468)
http://www.selleck.cn/products/siramesine-hcl.html

$$$$

csChFnd80/07292114242D

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N/A

>  <Target> (3,469)
Epigenetic Reader Do

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Free Base

>  <CAS> (3,469)
1640282-31-0

>  <URL> (3,469)
http://www.selleck.cn/products/i-cbp112.html

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6836

>  <Formula> (3,470)
C25H26N8O

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454.52694

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S7716

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TAS-116

>  <Synonyms> (3,470)
N/A

>  <Target> (3,470)
HSP (e.g. HSP90)

>  <Form> (3,470)
Free Base

>  <CAS> (3,470)
1260533-36-5

>  <URL> (3,470)
http://www.selleck.cn/products/tas-116.html

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>  <Formula> (3,471)
C10H23BN2O6S

>  <MolWeight> (3,471)
310.17542

>  <Cat> (3,471)
S8455

>  <Name> (3,471)
Talabostat (Val-boroPro, PT-100)

>  <Synonyms> (3,471)
BXCL701, L-valinyl-L-boroproline

>  <Target> (3,471)
DPP-4

>  <Form> (3,471)
Free Base

>  <CAS> (3,471)
150080-09-4

>  <URL> (3,471)
http://www.selleck.cn/products/talabostat.html

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>  <Formula> (3,472)
C21H23N3O5

>  <MolWeight> (3,472)
397.42442

>  <Cat> (3,472)
S8506

>  <Name> (3,472)
SCH-527123

>  <Synonyms> (3,472)
N/A

>  <Target> (3,472)
CXCR

>  <Form> (3,472)
Free Base

>  <CAS> (3,472)
473727-83-2

>  <URL> (3,472)
http://www.selleck.cn/products/sch-527123.html

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N/A

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phosphatase

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Free Base

>  <CAS> (3,473)
1809427-19-7

>  <URL> (3,473)
http://www.selleck.cn/products/dt-061-smap.html

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>  <Formula> (3,474)
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>  <MolWeight> (3,474)
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>  <Cat> (3,474)
S8781

>  <Name> (3,474)
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>  <Synonyms> (3,474)
N/A

>  <Target> (3,474)
c-RET

>  <Form> (3,474)
Free Base

>  <CAS> (3,474)
2152628-33-4

>  <URL> (3,474)
http://www.selleck.cn/products/loxo-292.html

$$$$

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6841

>  <Formula> (3,475)
C23H20N6O

>  <MolWeight> (3,475)
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>  <Cat> (3,475)
S8814

>  <Name> (3,475)
TAS6417

>  <Synonyms> (3,475)
N/A

>  <Target> (3,475)
EGFR

>  <Form> (3,475)
Free Base

>  <CAS> (3,475)
1661854-97-2

>  <URL> (3,475)
http://www.selleck.cn/products/tas6417.html

$$$$

csChFnd80/07292114242D

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>  <Formula> (3,476)
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>  <MolWeight> (3,476)
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>  <Cat> (3,476)
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>  <Name> (3,476)
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>  <Synonyms> (3,476)
N/A

>  <Target> (3,476)
BMI-1

>  <Form> (3,476)
Free Base

>  <CAS> (3,476)
1610964-64-1

>  <URL> (3,476)
http://www.selleck.cn/products/ptc596.html

$$$$

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2225819-06-5

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>  <Synonyms> (3,481)
N/A

>  <Target> (3,481)
FGFR

>  <Form> (3,481)
Free Base

>  <CAS> (3,481)
1448169-71-8

>  <URL> (3,481)
http://www.selleck.cn/products/tas-120.html

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>  <Synonyms> (3,482)
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>  <Target> (3,482)
Raf

>  <Form> (3,482)
Free Base

>  <CAS> (3,482)
1446113-23-0

>  <URL> (3,482)
http://www.selleck.cn/products/belvarafenib.html

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>  <Synonyms> (3,483)
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>  <Target> (3,483)
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>  <Form> (3,483)
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>  <CAS> (3,483)
1945950-21-9

>  <URL> (3,483)
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335165-68-9

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N/A

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TGF-beta/Smad

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Free Base

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1315355-93-1

>  <URL> (3,485)
http://www.selleck.cn/products/ng25.html

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C35H35ClN6O5

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Ferroptosis

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Free Base

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1801530-11-9

>  <URL> (3,486)
http://www.selleck.cn/products/imidazole-ketone-erastin.html

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ATP-citrate lyase

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Free Base

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2375840-87-0

>  <URL> (3,487)
http://www.selleck.cn/products/ndi-091143.html

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1628260-79-6

>  <URL> (3,488)
http://www.selleck.cn/products/ziritaxestat.html

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FLT3

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Free Base

>  <CAS> (3,489)
1472797-69-5

>  <URL> (3,489)
http://www.selleck.cn/products/ff-10101.html

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>  <Target> (3,490)
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>  <Form> (3,490)
Free Base

>  <CAS> (3,490)
1505515-69-4

>  <URL> (3,490)
http://www.selleck.cn/products/ds-6051b.html

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102676-47-1

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http://www.selleck.cn/products/fadrozole.html

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190791-29-8

>  <URL> (3,492)
http://www.selleck.cn/products/lasofoxifene-tartrate.html

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>  <Target> (3,493)
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>  <Form> (3,493)
Free Base

>  <CAS> (3,493)
1562338-42-4

>  <URL> (3,493)
http://www.selleck.cn/products/branaplam-lmi070.html

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M  END
>  <Mol_ID> (3,494)
6866

>  <Formula> (3,494)
C78H108N18O21S2

>  <MolWeight> (3,494)
1697.93012

>  <Cat> (3,494)
P1039

>  <Name> (3,494)
Somatostatin Acetate

>  <Synonyms> (3,494)
Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys-OH(Cys3-Cys14)

>  <Target> (3,494)
5-alpha Reductase

>  <Form> (3,494)
Free Base

>  <CAS> (3,494)
38916-34-6

>  <URL> (3,494)
http://www.selleck.cn/products/somatostatin-acetate.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,495)
6867

>  <Formula> (3,495)
C61H88N18O16

>  <MolWeight> (3,495)
1329.46242

>  <Cat> (3,495)
P1089

>  <Name> (3,495)
Goserelin Acetate

>  <Synonyms> (3,495)
N/A

>  <Target> (3,495)
Others

>  <Form> (3,495)
Free Base

>  <CAS> (3,495)
145781-92-6

>  <URL> (3,495)
http://www.selleck.cn/products/goserelin-acetate.html

$$$$
S5650 Sodium Hyaluronate.cdx
csChFnd80/07292114242D

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 20 22  1  0  0  0  0
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 26 28  1  0  0  0  0
  4 29  1  1  0  0  0
A   30
n
M  END
>  <Mol_ID> (3,496)
6869

>  <Formula> (3,496)
C14H20NNaO11R

>  <MolWeight> (3,496)
401.29847

>  <Cat> (3,496)
S5650

>  <Name> (3,496)
Sodium Hyaluronate

>  <Target> (3,496)
Others

>  <Form> (3,496)
free base

>  <CAS> (3,496)
9067-32-7

>  <URL> (3,496)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07292114242D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.8918    8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 15 10  2  0  0  0  0
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 16 17  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (3,497)
6870

>  <Formula> (3,497)
C21H25N3O4

>  <MolWeight> (3,497)
383.4409

>  <Cat> (3,497)
S2184

>  <Name> (3,497)
WDR5-0103

>  <Synonyms> (3,497)
WD-Repeat Protein 5-0103

>  <Target> (3,497)
Histone Methyltransferase

>  <Form> (3,497)
Free Base

>  <CAS> (3,497)
890190-22-4

>  <URL> (3,497)
http://www.selleck.cn/products/wdr5-0103.html

$$$$

csChFnd80/07292114242D

 21 20  0  0  0  0  0  0  0  0999 V2000
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    7.2749    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9123    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  6  0  0  0
  2 21  1  1  0  0  0
M  END
>  <Mol_ID> (3,498)
6871

>  <Formula> (3,498)
C18H37NO2

>  <MolWeight> (3,498)
299.49188

>  <Cat> (3,498)
S2210

>  <Name> (3,498)
Sphingosine

>  <Synonyms> (3,498)
2-amino-4-trans-octadecene-1,3-diol,C18 Sphingosine

>  <Target> (3,498)
Others

>  <Form> (3,498)
Free Base

>  <CAS> (3,498)
123-78-4

>  <URL> (3,498)
http://www.selleck.cn/products/sphingosine.html

$$$$

csChFnd80/07292114242D

 28 32  0  0  0  0  0  0  0  0999 V2000
    6.9865    7.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    7.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830    5.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2677    3.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    5.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    5.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 11  1  6  0  0  0
 10 11  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  9 17  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,499)
6872

>  <Formula> (3,499)
C23H21N3O2

>  <MolWeight> (3,499)
371.43174

>  <Cat> (3,499)
S2212

>  <Name> (3,499)
AIM-100

>  <Synonyms> (3,499)
N/A

>  <Target> (3,499)
ACK

>  <Form> (3,499)
Free Base

>  <CAS> (3,499)
873305-35-2

>  <URL> (3,499)
http://www.selleck.cn/products/aim-100.html

$$$$

csChFnd80/07292114242D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   13.5128   11.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9475   12.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

>  <Target> (3,500)
TGF-beta/Smad

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Free Base

>  <CAS> (3,500)
334951-90-5

>  <URL> (3,500)
http://www.selleck.cn/products/bibf-0775.html

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6877

>  <Formula> (3,501)
C18H18N2O3

>  <MolWeight> (3,501)
310.34712

>  <Cat> (3,501)
S6514

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>  <Synonyms> (3,501)
VEGFR2 Kinase Inhibitor I 

>  <Target> (3,501)
VEGFR

>  <Form> (3,501)
Free Base

>  <CAS> (3,501)
15966-93-5

>  <URL> (3,501)
http://www.selleck.cn/products/su5408.html

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M  END
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6878

>  <Formula> (3,502)
C19H23N3O2

>  <MolWeight> (3,502)
325.40482

>  <Cat> (3,502)
S6548

>  <Name> (3,502)
NKL 22

>  <Synonyms> (3,502)
N/A

>  <Target> (3,502)
HDAC

>  <Form> (3,502)
Free Base

>  <CAS> (3,502)
537034-15-4

>  <URL> (3,502)
http://www.selleck.cn/products/nkl-22.html

$$$$

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6880

>  <Formula> (3,503)
C31H41NO4

>  <MolWeight> (3,503)
491.66154

>  <Cat> (3,503)
S6647

>  <Name> (3,503)
Bardoxolone

>  <Synonyms> (3,503)
CDDO,RTA 401

>  <Target> (3,503)
Nrf2

>  <Form> (3,503)
Free Base

>  <CAS> (3,503)
218600-44-3

>  <URL> (3,503)
http://www.selleck.cn/products/bardoxolone.html

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1369489-71-3

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G15

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N/A

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Estrogen/progestogen Receptor

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Free Base

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1161002-05-6

>  <URL> (3,505)
http://www.selleck.cn/products/g15.html

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6884

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C17H17N3O

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N/A

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STING

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Free Base

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941987-60-6

>  <URL> (3,506)
http://www.selleck.cn/products/h-151.html

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MNK

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>  <CAS> (3,507)
1464151-33-4

>  <URL> (3,507)
http://www.selleck.cn/products/etc-206.html

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B-Raf inhibitor 1 dihydrochlorid

>  <Synonyms> (3,508)
N/A

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Raf

>  <Form> (3,508)
Dihydrochloride

>  <CAS> (3,508)
1191385-19-9

>  <URL> (3,508)
http://www.selleck.cn/products/b-raf-inhibitor-1-dihydrochlorid.html

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6891

>  <Formula> (3,509)
C26H30F3N7O2

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S6662

>  <Name> (3,509)
AST-487

>  <Synonyms> (3,509)
N/A

>  <Target> (3,509)
FLT3

>  <Form> (3,509)
Free Base

>  <CAS> (3,509)
630124-46-8

>  <URL> (3,509)
http://www.selleck.cn/products/ast-487.html

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6894

>  <Formula> (3,510)
C22H20FN3O4

>  <MolWeight> (3,510)
409.4103032

>  <Cat> (3,510)
S6666

>  <Name> (3,510)
FT113

>  <Synonyms> (3,510)
N/A

>  <Target> (3,510)
Fatty Acid Synthase

>  <Form> (3,510)
Free Base

>  <CAS> (3,510)
1630808-89-7

>  <URL> (3,510)
http://www.selleck.cn/products/ft113.html

$$$$

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>  <Formula> (3,511)
C17H10N2O5

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322.2717

>  <Cat> (3,511)
S6667

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C-178

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N/A

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STING

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Free Base

>  <CAS> (3,511)
329198-87-0

>  <URL> (3,511)
http://www.selleck.cn/products/c-178.html

$$$$

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321661-62-5

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60940-34-3

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C20H14ClN3O

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S6680

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L-779450

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L-779,450

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Raf

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Free Base

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303727-31-3

>  <URL> (3,515)
http://www.selleck.cn/products/l-779450.html

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Dehydrogenase

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198821-22-6

>  <URL> (3,516)
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>  <Mol_ID> (3,517)
6906

>  <Formula> (3,517)
C19H32O4

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324.45498

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S6690

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TOFA(RMI14514; MDL14514)

>  <Synonyms> (3,517)
RMI14514,MDL14514

>  <Target> (3,517)
Acetyl-CoA carboxylase

>  <Form> (3,517)
Free Base

>  <CAS> (3,517)
54857-86-2

>  <URL> (3,517)
http://www.selleck.cn/products/tofa-rmi14514.html

$$$$

csChFnd80/07292114242D

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6908

>  <Formula> (3,518)
C23H21N5O

>  <MolWeight> (3,518)
383.44574

>  <Cat> (3,518)
S8500

>  <Name> (3,518)
BAY1125976

>  <Synonyms> (3,518)
N/A

>  <Target> (3,518)
Akt

>  <Form> (3,518)
Free Base

>  <CAS> (3,518)
1402608-02-9

>  <URL> (3,518)
http://www.selleck.cn/products/bay1125976.html

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csChFnd80/07292114242D

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>  <Mol_ID> (3,519)
6910

>  <Formula> (3,519)
C26H21F2N5O2S

>  <MolWeight> (3,519)
505.5390464

>  <Cat> (3,519)
S8882

>  <Name> (3,519)
ODM-203

>  <Synonyms> (3,519)
N/A

>  <Target> (3,519)
FGFR

>  <Form> (3,519)
Free Base

>  <CAS> (3,519)
1430723-35-5

>  <URL> (3,519)
http://www.selleck.cn/products/odm-203.html

$$$$

csChFnd80/07292114242D

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6912

>  <Formula> (3,520)
C17H16BrF4NO2

>  <MolWeight> (3,520)
422.2120528

>  <Cat> (3,520)
S8904

>  <Name> (3,520)
USP25/28 inhibitor AZ1

>  <Synonyms> (3,520)
N/A

>  <Target> (3,520)
DUB

>  <Form> (3,520)
Free Base

>  <CAS> (3,520)
2165322-94-9

>  <URL> (3,520)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

$$$$

csChFnd80/07292114242D

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6914

>  <Formula> (3,521)
C16H13N3

>  <MolWeight> (3,521)
247.29452

>  <Cat> (3,521)
S8909

>  <Name> (3,521)
UBCS039

>  <Synonyms> (3,521)
N/A

>  <Target> (3,521)
Sirtuin

>  <Form> (3,521)
Free Base

>  <CAS> (3,521)
358721-70-7

>  <URL> (3,521)
http://www.selleck.cn/products/ubcs039.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,522)
6916

>  <Formula> (3,522)
C18H15ClN4O2

>  <MolWeight> (3,522)
354.7903

>  <Cat> (3,522)
S8949

>  <Name> (3,522)
Olutasidenib (FT-2102)

>  <Synonyms> (3,522)
N/A

>  <Target> (3,522)
Dehydrogenase

>  <Form> (3,522)
Free Base

>  <CAS> (3,522)
1887014-12-1

>  <URL> (3,522)
http://www.selleck.cn/products/olutasidenib-ft-2102.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,523)
6917

>  <Formula> (3,523)
C42H72O13

>  <MolWeight> (3,523)
785.01328

>  <Cat> (3,523)
S9044

>  <Name> (3,523)
Ginsenoside F2

>  <Synonyms> (3,523)
N/A

>  <Target> (3,523)
Others

>  <Form> (3,523)
Free Base

>  <CAS> (3,523)
62025-49-4

>  <URL> (3,523)
http://www.selleck.cn/products/ginsenoside-f2.html

$$$$

csChFnd80/07292114242D

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6919

>  <Formula> (3,524)
C42H66O14

>  <MolWeight> (3,524)
794.96504

>  <Cat> (3,524)
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>  <Name> (3,524)
Chikusetsusaponin Iva

>  <Synonyms> (3,524)
Calenduloside F

>  <Target> (3,524)
Immunology & Inflammation related

>  <Form> (3,524)
Free Base

>  <CAS> (3,524)
51415-02-2

>  <URL> (3,524)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

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6920

>  <Formula> (3,525)
C42H72O13

>  <MolWeight> (3,525)
785.01328

>  <Cat> (3,525)
S9117

>  <Name> (3,525)
(20S)Ginsenoside Rg2

>  <Synonyms> (3,525)
N/A

>  <Target> (3,525)
Others

>  <Form> (3,525)
Free Base

>  <CAS> (3,525)
52286-74-5

>  <URL> (3,525)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

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6921

>  <Formula> (3,526)
C48H28O30

>  <MolWeight> (3,526)
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>  <Cat> (3,526)
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>  <Name> (3,526)
Punicalagin

>  <Synonyms> (3,526)
N/A

>  <Target> (3,526)
Immunology & Inflammation related

>  <Form> (3,526)
Free Base

>  <CAS> (3,526)
65995-63-3

>  <URL> (3,526)
http://www.selleck.cn/products/punicalagin.html

$$$$

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>  <Formula> (3,527)
C45H73NO16

>  <MolWeight> (3,527)
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>  <Cat> (3,527)
S9144

>  <Name> (3,527)
Solasonine

>  <Synonyms> (3,527)
N/A

>  <Target> (3,527)
Immunology & Inflammation related

>  <Form> (3,527)
Free Base

>  <CAS> (3,527)
19121-58-5

>  <URL> (3,527)
http://www.selleck.cn/products/solasonine.html

$$$$

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20311-51-7

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http://www.selleck.cn/products/solamargine.html

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p53

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Free Base

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14259-47-3

>  <URL> (3,529)
http://www.selleck.cn/products/didymin.html

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>  <Target> (3,530)
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Free Base

>  <CAS> (3,530)
58812-37-6

>  <URL> (3,530)
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>  <Formula> (3,531)
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>  <Synonyms> (3,531)
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PDK

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31842-01-0

>  <URL> (3,531)
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M  END
>  <Mol_ID> (3,532)
6932

>  <Formula> (3,532)
C18H16N2O3

>  <MolWeight> (3,532)
308.33124

>  <Cat> (3,532)
S2307

>  <Name> (3,532)
Roquinimex

>  <Synonyms> (3,532)
FCF 89, Linomide, LS 2616

>  <Target> (3,532)
Immunology & Inflammation related

>  <Form> (3,532)
Free Base

>  <CAS> (3,532)
84088-42-6

>  <URL> (3,532)
http://www.selleck.cn/products/roquinimex.html

$$$$

csChFnd80/07292114242D

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M  END
>  <Mol_ID> (3,533)
6936

>  <Formula> (3,533)
C7H6N4O2

>  <MolWeight> (3,533)
178.14814

>  <Cat> (3,533)
S2426

>  <Name> (3,533)
Tirapazamine

>  <Synonyms> (3,533)
NSC 130181, SR 259075, SR 4233, Tirazone, WIN 59075

>  <Target> (3,533)
Others

>  <Form> (3,533)
Free Base

>  <CAS> (3,533)
27314-97-2

>  <URL> (3,533)
http://www.selleck.cn/products/tirapazamine.html

$$$$

csChFnd80/07292114242D

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   15.7938    7.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  5 34  1  6  0  0  0
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 12 14  1  0  0  0  0
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 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
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  2 38  1  1  0  0  0
M  END
>  <Mol_ID> (3,534)
6943

>  <Formula> (3,534)
C23H30Cl2NNa2O6P

>  <MolWeight> (3,534)
564.346701

>  <Cat> (3,534)
S2441

>  <Name> (3,534)
Estramustine phosphate sodium

>  <Synonyms> (3,534)
EMP, Emcyt, Estracyt

>  <Target> (3,534)
Microtubule Associated

>  <Form> (3,534)
Phosphate sodium

>  <CAS> (3,534)
52205-73-9

>  <URL> (3,534)
http://www.selleck.cn/products/estramustine-phosphate-sodium.html

$$$$

csChFnd80/07292114242D

 17 17  0  0  0  0  0  0  0  0999 V2000
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   10.3995    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,535)
6946

>  <Formula> (3,535)
C13H18N2O2

>  <MolWeight> (3,535)
234.29422

>  <Cat> (3,535)
S2465

>  <Name> (3,535)
CPI-1189

>  <Synonyms> (3,535)
REN 1654,REN 1189

>  <Target> (3,535)
TNF-alpha

>  <Form> (3,535)
Free Base

>  <CAS> (3,535)
183619-38-7

>  <URL> (3,535)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/07292114242D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,536)
6950

>  <Formula> (3,536)
C10H7IN2

>  <MolWeight> (3,536)
282.08045

>  <Cat> (3,536)
S2643

>  <Name> (3,536)
4-IPP

>  <Synonyms> (3,536)
4-Iodo-6-phenylpyrimidine

>  <Target> (3,536)
Immunology & Inflammation related

>  <Form> (3,536)
Free Base

>  <CAS> (3,536)
41270-96-6

>  <URL> (3,536)
http://www.selleck.cn/products/4-ipp.html

$$$$
