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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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>  <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

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

>  <Formula> (8)
C19H25BN4O4

>  <MolWeight> (8)
384.2372

>  <Cat> (8)
S1013

>  <Name> (8)
Bortezomib (Velcade)

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

>  <Target> (8)
Proteasome

>  <Form> (8)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/07292114262D

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

>  <Formula> (9)
C25H27FN4O3

>  <MolWeight> (9)
450.5052832

>  <Cat> (9)
S1017

>  <Name> (9)
Cediranib (AZD2171)

>  <Synonyms> (9)
Recentin 

>  <Target> (9)
VEGFR, Flt

>  <Form> (9)
Free Base

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

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

$$$$
CI1040.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (10)
11

>  <Formula> (10)
C17H14ClF2IN2O2

>  <MolWeight> (10)
478.6595364

>  <Cat> (10)
S1020

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

>  <Synonyms> (10)
N/A 

>  <Target> (10)
MEK 

>  <Form> (10)
Free Base

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

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

$$$$
Dasatinib.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (11)
12

>  <Formula> (11)
C22H26ClN7O2S

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

>  <Name> (11)
Dasatinib

>  <Synonyms> (11)
BMS-354825

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

>  <Form> (11)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (12)
13

>  <Formula> (12)
C53H84NO14P

>  <MolWeight> (12)
990.206121

>  <Cat> (12)
S1022

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

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

>  <Target> (12)
mTOR

>  <Form> (12)
Free Base

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

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

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (13)
14

>  <Formula> (13)
C21H21FN6O

>  <MolWeight> (13)
392.4294432

>  <Cat> (13)
S1018

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

>  <Synonyms> (13)
N/A

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

>  <Form> (13)
Free base

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

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

$$$$
untitled.cdx
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>  <Mol_ID> (14)
15

>  <Formula> (14)
C22H24ClFN4O3

>  <MolWeight> (14)
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>  <Cat> (14)
S1025

>  <Name> (14)
Gefitinib (ZD1839)

>  <Synonyms> (14)
N/A

>  <Target> (14)
EGFR

>  <Form> (14)
Free Base

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

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

$$$$
Imatinib Mesylate.cdx
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>  <Mol_ID> (15)
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>  <Formula> (15)
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>  <Name> (15)
Imatinib Mesylate (STI571)

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

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

>  <Form> (15)
Mesylate

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

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

$$$$
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>  <Mol_ID> (16)
17

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C43H42ClFN4O10S3

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925.4607832

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S1028

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

>  <Synonyms> (16)
GW-57201

>  <Target> (16)
EGFR, HER2

>  <Form> (16)
Ditosylat

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

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

$$$$
untitled.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (17)
18

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C13H13N3O3

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259.26062

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S1029

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Lenalidomide (CC-5013)

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CC-5013

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TNF-alpha

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Free Base

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

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

$$$$
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csChFnd80/07292114262D

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>  <Mol_ID> (18)
19

>  <Formula> (18)
C21H23N3O2

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>  <Name> (18)
Panobinostat (LBH589)

>  <Synonyms> (18)
N/A 

>  <Target> (18)
HDAC 

>  <Form> (18)
Free Base

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

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

$$$$
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csChFnd80/07292114262D

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M  END
>  <Mol_ID> (19)
20

>  <Formula> (19)
C22H29N5O9P2

>  <MolWeight> (19)
569.441282

>  <Cat> (19)
S1032

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

>  <Synonyms> (19)
AMG-706

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

>  <Form> (19)
Diphosphate

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

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

$$$$
untitled.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (20)
21

>  <Formula> (20)
C28H22F3N7O

>  <MolWeight> (20)
529.5157896

>  <Cat> (20)
S1033

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

>  <Synonyms> (20)
Tasigna 

>  <Target> (20)
Bcr-Abl

>  <Form> (20)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (21)
22

>  <Formula> (21)
C21H24ClN7O2S

>  <MolWeight> (21)
473.97896

>  <Cat> (21)
S1035

>  <Name> (21)
Pazopanib HCl

>  <Synonyms> (21)
GW786034

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

>  <Form> (21)
Hydrochloride

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

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

$$$$
untitled.cdx
csChFnd80/07292114262D

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N/A

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MEK 

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Free Base

>  <CAS> (22)
391210-10-9

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

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Dimesna

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BNP7787, Tavocept, BioNumerik

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Others

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Disodium salt

>  <CAS> (23)
16208-51-8

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

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AR-42.cdx
csChFnd80/07292114262D

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25

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C18H20N2O3

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312.363

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S2244

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AR-42 (HDAC-42)

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OSU-HDAC42

>  <Target> (24)
HDAC 

>  <Form> (24)
Free Base

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

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

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1.cdx
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>  <Formula> (25)
C19H16N4O3

>  <MolWeight> (25)
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>  <Name> (25)
PI-103

>  <Synonyms> (25)
N/A

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

>  <Form> (25)
Free Base

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

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

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>  <Mol_ID> (26)
27

>  <Formula> (26)
C51H79NO13

>  <MolWeight> (26)
914.17186

>  <Cat> (26)
S1039

>  <Name> (26)
Rapamycin (Sirolimus)

>  <Synonyms> (26)
N/A 

>  <Target> (26)
mTOR 

>  <Form> (26)
Free Base

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

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

$$$$

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>  <Mol_ID> (27)
28

>  <Formula> (27)
C28H24ClF3N4O6S

>  <MolWeight> (27)
637.0265696

>  <Cat> (27)
S1040

>  <Name> (27)
Sorafenib Tosylate

>  <Synonyms> (27)
Bay 43-9006 

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

>  <Form> (27)
Tosylate

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

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

$$$$
untitled.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (28)
29

>  <Formula> (28)
C15H13N3S

>  <MolWeight> (28)
267.34882

>  <Cat> (28)
S1041

>  <Name> (28)
STF-62247

>  <Synonyms> (28)
N/A

>  <Target> (28)
Others

>  <Form> (28)
Free Base

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

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

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (29)
30

>  <Formula> (29)
C26H33FN4O7

>  <MolWeight> (29)
532.5612232

>  <Cat> (29)
S1042

>  <Name> (29)
Sunitinib Malate

>  <Synonyms> (29)
N/A

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

>  <Form> (29)
Malate

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

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

$$$$
vorinostat.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (30)
31

>  <Formula> (30)
C14H20N2O3

>  <MolWeight> (30)
264.3202

>  <Cat> (30)
S1047

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

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

>  <Target> (30)
HDAC

>  <Form> (30)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/07292114262D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (31)
32

>  <Formula> (31)
C23H28N8OS

>  <MolWeight> (31)
464.58642

>  <Cat> (31)
S1048

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

>  <Synonyms> (31)
N/A 

>  <Target> (31)
Aurora Kinase

>  <Form> (31)
Free Base

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

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

$$$$
Y-27632 2HCL.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (32)
33

>  <Formula> (32)
C14H23Cl2N3O

>  <MolWeight> (32)
320.25792

>  <Cat> (32)
S1049

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

>  <Synonyms> (32)
N/A

>  <Target> (32)
ROCK

>  <Form> (32)
Dihydrochloride

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

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

$$$$
untitled.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (33)
34

>  <Formula> (33)
C19H20N4O2S2

>  <MolWeight> (33)
400.5177

>  <Cat> (33)
S1052

>  <Name> (33)
Elesclomol (STA-4783)

>  <Synonyms> (33)
STA-4783

>  <Target> (33)
HSP

>  <Form> (33)
Free Base

>  <CAS> (33)
488832-69-5

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

$$$$
untitled.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (34)
35

>  <Formula> (34)
C21H20N4O3

>  <MolWeight> (34)
376.4085

>  <Cat> (34)
S1053

>  <Name> (34)
Entinostat (MS-275, SNDX-275)

>  <Synonyms> (34)
SNDX-275

>  <Target> (34)
HDAC 

>  <Form> (34)
Free Base

>  <CAS> (34)
209783-80-2

>  <URL> (34)
http://www.selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (35)
36

>  <Formula> (35)
C32H29N5O2

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Enzastaurin (LY317615)

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N/A 

>  <Target> (35)
PKC 

>  <Form> (35)
Free Base

>  <CAS> (35)
170364-57-5

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

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>  <Mol_ID> (36)
37

>  <Formula> (36)
C21H23N3O4S

>  <MolWeight> (36)
413.49002

>  <Cat> (36)
S1057

>  <Name> (36)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (36)
N/A 

>  <Target> (36)
Bcl-2 

>  <Form> (36)
Mesylate

>  <CAS> (36)
803712-79-0

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

$$$$
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>  <Mol_ID> (37)
38

>  <Formula> (37)
C24H23FN4O3

>  <MolWeight> (37)
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>  <Cat> (37)
S1060

>  <Name> (37)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (37)
KU-0059436 

>  <Target> (37)
PARP 

>  <Form> (37)
Free Base

>  <CAS> (37)
763113-22-0

>  <URL> (37)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

$$$$
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csChFnd80/07292114262D

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>  <Mol_ID> (38)
39

>  <Formula> (38)
C30H30Cl2N4O4

>  <MolWeight> (38)
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>  <Cat> (38)
S1061

>  <Name> (38)
Nutlin-3

>  <Synonyms> (38)
N/A

>  <Target> (38)
Mdm2

>  <Form> (38)
Free Base

>  <CAS> (38)
548472-68-0

>  <URL> (38)
http://www.selleckchem.com/products/Nutlin-3.html

$$$$
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40

>  <Formula> (39)
C28H30N6OS

>  <MolWeight> (39)
498.6424

>  <Cat> (39)
S1064

>  <Name> (39)
Masitinib (AB1010)

>  <Synonyms> (39)
N/A 

>  <Target> (39)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (39)
Free Base

>  <CAS> (39)
790299-79-5

>  <URL> (39)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (40)
41

>  <Formula> (40)
C23H27N7O3S2

>  <MolWeight> (40)
513.63558

>  <Cat> (40)
S1065

>  <Name> (40)
Pictilisib (GDC-0941)

>  <Synonyms> (40)
RG7321

>  <Target> (40)
PI3K 

>  <Form> (40)
Free Base

>  <CAS> (40)
957054-30-7

>  <URL> (40)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (41)
42

>  <Formula> (41)
C22H16N4O3

>  <MolWeight> (41)
384.38744

>  <Cat> (41)
S1067

>  <Name> (41)
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>  <Synonyms> (41)
N/A

>  <Target> (41)
TGF-beta/Smad

>  <Form> (41)
Free Base

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

>  <URL> (41)
http://www.selleckchem.com/products/SB-431542.html

$$$$
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43

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HSP

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Free Base

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747412-49-3

>  <URL> (42)
http://www.selleckchem.com/products/NVP-AUY922.html

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N/A

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PI3K 

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Free Base

>  <CAS> (43)
475110-96-4

>  <URL> (43)
http://www.selleckchem.com/products/ZSTK474.html

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N/A

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GSK-3 

>  <Form> (44)
Free Base

>  <CAS> (44)
280744-09-4

>  <URL> (44)
http://www.selleckchem.com/products/SB-216763.html

$$$$
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>  <Mol_ID> (45)
46

>  <Formula> (45)
C21H16FN3OS

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S1076

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SB 203580

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N/A

>  <Target> (45)
p38 MAPK 

>  <Form> (45)
Free Base

>  <CAS> (45)
152121-47-6

>  <URL> (45)
http://www.selleckchem.com/products/SB-203580.html

$$$$
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>  <Mol_ID> (46)
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>  <Formula> (46)
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N/A

>  <Target> (46)
p38 MAPK 

>  <Form> (46)
Free Base

>  <CAS> (46)
152121-30-7

>  <URL> (46)
http://www.selleckchem.com/products/SB-202190.html

$$$$

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M  END
>  <Mol_ID> (47)
48

>  <Formula> (47)
C25H23Cl2N5O

>  <MolWeight> (47)
480.38902

>  <Cat> (47)
S1078

>  <Name> (47)
MK-2206 dihydrochloride

>  <Synonyms> (47)
N/A

>  <Target> (47)
Akt

>  <Form> (47)
Dihydrochloride

>  <CAS> (47)
1032350-13-2

>  <URL> (47)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (48)
49

>  <Formula> (48)
C28H30ClN5O4S

>  <MolWeight> (48)
568.0869

>  <Cat> (48)
S1080

>  <Name> (48)
SU11274

>  <Synonyms> (48)
PKI-SU11274

>  <Target> (48)
c-Met 

>  <Form> (48)
Free Base

>  <CAS> (48)
658084-23-2

>  <URL> (48)
http://www.selleckchem.com/products/SU11274.html

$$$$
untitled.cdx
csChFnd80/07292114262D

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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (49)
50

>  <Formula> (49)
C19H14Cl2N2O3S

>  <MolWeight> (49)
421.29706

>  <Cat> (49)
S1082

>  <Name> (49)
Vismodegib (GDC-0449)

>  <Synonyms> (49)
N/A 

>  <Target> (49)
Hedgehog, P-gp

>  <Form> (49)
Free Base

>  <CAS> (49)
879085-55-9

>  <URL> (49)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
Brivanib.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (50)
51

>  <Formula> (50)
C19H19FN4O3

>  <MolWeight> (50)
370.3775632

>  <Cat> (50)
S1084

>  <Name> (50)
Brivanib (BMS-540215)

>  <Synonyms> (50)
N/A 

>  <Target> (50)
VEGFR, FGFR

>  <Form> (50)
Free Base

>  <CAS> (50)
649735-46-6

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

$$$$
untitled.cdx
csChFnd80/07292114262D

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>  <Form> (51)
Free Base

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414864-00-9

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

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PARP 

>  <Form> (52)
Free Base

>  <CAS> (52)
160003-66-7

>  <URL> (52)
http://www.selleckchem.com/products/BSI-201.html

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>  <Formula> (53)
C28H31N5O

>  <MolWeight> (53)
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NVP-ADW742

>  <Synonyms> (53)
ADW742

>  <Target> (53)
IGF-1R

>  <Form> (53)
Free Base

>  <CAS> (53)
475488-23-4

>  <URL> (53)
http://www.selleckchem.com/products/NVP-ADW742.html

$$$$
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>  <Mol_ID> (54)
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>  <Formula> (54)
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>  <Cat> (54)
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>  <Name> (54)
Abexinostat (PCI-24781)

>  <Synonyms> (54)
CRA-024781

>  <Target> (54)
HDAC 

>  <Form> (54)
Free Base

>  <CAS> (54)
783355-60-2

>  <URL> (54)
http://www.selleckchem.com/products/PCI-24781.html

$$$$
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>  <Mol_ID> (55)
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>  <Formula> (55)
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>  <Synonyms> (55)
N/A

>  <Target> (55)
ATM 

>  <Form> (55)
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>  <CAS> (55)
587871-26-9

>  <URL> (55)
http://www.selleckchem.com/products/KU-55933.html

$$$$
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>  <Mol_ID> (59)
60

>  <Formula> (59)
C19H21FN3O5P

>  <MolWeight> (59)
421.3593042

>  <Cat> (59)
S1098

>  <Name> (59)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Synonyms> (59)
AG-014447 

>  <Target> (59)
PARP 

>  <Form> (59)
Phosphate

>  <CAS> (59)
459868-92-9

>  <URL> (59)
http://www.selleckchem.com/products/AG-014699.html

$$$$
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M  END
>  <Mol_ID> (60)
61

>  <Formula> (60)
C25H15ClF2N4O2

>  <MolWeight> (60)
476.8620064

>  <Cat> (60)
S1100

>  <Name> (60)
MLN8054

>  <Synonyms> (60)
N/A

>  <Target> (60)
Aurora Kinase

>  <Form> (60)
Free Base

>  <CAS> (60)
869363-13-3

>  <URL> (60)
http://www.selleckchem.com/products/MLN8054.html

$$$$
untitled.cdx
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>  <Mol_ID> (61)
62

>  <Formula> (61)
C20H17Cl3N4

>  <MolWeight> (61)
419.73478

>  <Cat> (61)
S1101

>  <Name> (61)
Vatalanib (PTK787) 2HCl

>  <Synonyms> (61)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (61)
VEGFR, c-Kit, Flt

>  <Form> (61)
Dihydrochloride

>  <CAS> (61)
212141-51-0

>  <URL> (61)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

$$$$
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>  <Mol_ID> (62)
63

>  <Formula> (62)
C29H31N5O4

>  <MolWeight> (62)
513.58754

>  <Cat> (62)
S1103

>  <Name> (62)
ZM-447439

>  <Synonyms> (62)
N/A

>  <Target> (62)
Aurora Kinase

>  <Form> (62)
Free Base

>  <CAS> (62)
331771-20-1

>  <URL> (62)
http://www.selleckchem.com/products/ZM-447439.html

$$$$

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Raf

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905281-76-7

>  <URL> (64)
http://www.selleckchem.com/products/GDC-0879.html

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>  <Target> (65)
PI3K 

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154447-36-6

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http://www.selleckchem.com/products/LY294002.html

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

>  <Form> (67)
Free Base

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827318-97-8

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

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>  <Synonyms> (68)
N/A

>  <Target> (68)
PLK

>  <Form> (68)
Free Base

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

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

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C34H34F2N4O6

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Foretinib (GSK1363089, XL880)

>  <Synonyms> (69)
N/A 

>  <Target> (69)
c-Met, VEGFR

>  <Form> (69)
Free Base

>  <CAS> (69)
849217-64-7

>  <URL> (69)
http://www.selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

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>  <Mol_ID> (70)
73

>  <Formula> (70)
C19H13F2N7

>  <MolWeight> (70)
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>  <Cat> (70)
S1114

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JNJ-38877605

>  <Synonyms> (70)
N/A

>  <Target> (70)
c-Met 

>  <Form> (70)
Free Base

>  <CAS> (70)
943540-75-8

>  <URL> (70)
http://www.selleckchem.com/products/JNJ-38877605.html

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Certican, Zortress, Afinitor

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mTOR

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Free Base

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159351-69-6

>  <URL> (71)
http://www.selleckchem.com/products/Everolimus(RAD001).html

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75

>  <Formula> (72)
C33H35NO6S

>  <MolWeight> (72)
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>  <Target> (72)
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877877-35-5

>  <URL> (72)
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76

>  <Formula> (73)
C23H20N6O

>  <MolWeight> (73)
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Mocetinostat (MGCD0103)

>  <Synonyms> (73)
N/A 

>  <Target> (73)
HDAC 

>  <Form> (73)
Free Base

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

>  <URL> (73)
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$$$$
SRT1720.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (74)
77

>  <Formula> (74)
C25H24ClN7OS

>  <MolWeight> (74)
506.02236

>  <Cat> (74)
S1129

>  <Name> (74)
SRT1720 HCl

>  <Synonyms> (74)
N/A

>  <Target> (74)
Sirtuin

>  <Form> (74)
Hydrochloride

>  <CAS> (74)
1001645-58-4

>  <URL> (74)
http://www.selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (75)
78

>  <Formula> (75)
C7H8N2O

>  <MolWeight> (75)
136.15122

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S1132

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INO-1001 (3-Aminobenzamide)

>  <Synonyms> (75)
N/A

>  <Target> (75)
PARP 

>  <Form> (75)
Free Base

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

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

$$$$
mln8237.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (76)
79

>  <Formula> (76)
C27H20ClFN4O4

>  <MolWeight> (76)
518.9235032

>  <Cat> (76)
S1133

>  <Name> (76)
MLN8237 (Alisertib)

>  <Synonyms> (76)
Alisertib

>  <Target> (76)
Aurora Kinase

>  <Form> (76)
Free Base

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

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

$$$$
XL-184 free base.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (77)
80

>  <Formula> (77)
C28H24FN3O5

>  <MolWeight> (77)
501.5056632

>  <Cat> (77)
S1119

>  <Name> (77)
Cabozantinib (XL184, BMS-907351)

>  <Synonyms> (77)
N/A

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

>  <Form> (77)
Free Base

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

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

$$$$
AT9283.cdx
csChFnd80/07292114262D

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Bcr-Abl, JAK, Aurora Kinase

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896466-04-9

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

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N/A

>  <Target> (79)
Others

>  <Form> (79)
Free Base

>  <CAS> (79)
59937-28-9 

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

$$$$
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>  <Mol_ID> (80)
83

>  <Formula> (80)
C19H18F3N3O6

>  <MolWeight> (80)
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S1140

>  <Name> (80)
Andarine (GTX-007)

>  <Synonyms> (80)
GTX-007

>  <Target> (80)
Androgen Receptor 

>  <Form> (80)
Free Base

>  <CAS> (80)
401900-40-1

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

$$$$
untitled.cdx
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>  <Mol_ID> (81)
84

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17-AAG (Tanespimycin)

>  <Synonyms> (81)
N/A 

>  <Target> (81)
HSP

>  <Form> (81)
Free Base

>  <CAS> (81)
75747-14-7

>  <URL> (81)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$

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M  END
>  <Mol_ID> (82)
85

>  <Formula> (82)
C22H24FN5O4

>  <MolWeight> (82)
441.4554632

>  <Cat> (82)
S1138

>  <Name> (82)
Brivanib alaninate (BMS-582664)

>  <Synonyms> (82)
N/A 

>  <Target> (82)
VEGFR, FGFR

>  <Form> (82)
Alaninate

>  <CAS> (82)
649735-63-7

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

$$$$
17-DMAG.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (83)
86

>  <Formula> (83)
C32H49ClN4O8

>  <MolWeight> (83)
653.20646

>  <Cat> (83)
S1142

>  <Name> (83)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (83)
NSC 707545 

>  <Target> (83)
HSP

>  <Form> (83)
Hydrochloride

>  <CAS> (83)
467214-21-7

>  <URL> (83)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
VX770.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (84)
88

>  <Formula> (84)
C24H28N2O3

>  <MolWeight> (84)
392.49072

>  <Cat> (84)
S1144

>  <Name> (84)
Ivacaftor (VX-770)

>  <Synonyms> (84)
N/A

>  <Target> (84)
CFTR

>  <Form> (84)
Free Base

>  <CAS> (84)
873054-44-5

>  <URL> (84)
http://www.selleckchem.com/products/VX-770.html

$$$$
untitled.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (85)
89

>  <Formula> (85)
C17H24N4O2S2

>  <MolWeight> (85)
380.52806

>  <Cat> (85)
S1145

>  <Name> (85)
SNS-032 (BMS-387032)

>  <Synonyms> (85)
BMS-387032

>  <Target> (85)
CDK 

>  <Form> (85)
Free Base

>  <CAS> (85)
345627-80-7

>  <URL> (85)
http://www.selleckchem.com/products/SNS-032.html

$$$$
untitled.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (86)
90

>  <Formula> (86)
C26H30FN7O3

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507.5599032

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S1147

>  <Name> (86)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (86)
AZD1152 

>  <Target> (86)
Aurora Kinase

>  <Form> (86)
Free Base

>  <CAS> (86)
722544-51-6

>  <URL> (86)
http://www.selleckchem.com/products/AZD1152-HQPA.html

$$$$
Docetaxel.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (87)
91

>  <Formula> (87)
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>  <MolWeight> (87)
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>  <Cat> (87)
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>  <Name> (87)
Docetaxel (Taxotere)

>  <Synonyms> (87)
N/A 

>  <Target> (87)
Microtubule Associated

>  <Form> (87)
Free Base

>  <CAS> (87)
114977-28-5

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

$$$$
Paclitaxel.cdx
csChFnd80/07292114262D

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33069-62-4

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http://www.selleckchem.com/products/Paclitaxel(Taxol).html

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Raf 

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Free Base

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918505-84-7

>  <URL> (89)
http://www.selleckchem.com/products/PLX-4720.html

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>  <MolWeight> (90)
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>  <Cat> (90)
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Roscovitine (Seliciclib, CYC202) 

>  <Synonyms> (90)
N/A 

>  <Target> (90)
CDK 

>  <Form> (90)
Free Base

>  <CAS> (90)
186692-46-6 

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

$$$$
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>  <Mol_ID> (91)
95

>  <Formula> (91)
C16H15NO7S

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NSC 74859 (S3I-201)

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>  <Target> (91)
STAT

>  <Form> (91)
Free Base

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501919-59-1

>  <URL> (91)
http://www.selleckchem.com/products/S31-201.html

$$$$
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>  <Mol_ID> (92)
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>  <Cat> (92)
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Capecitabine (Xeloda)

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Captabin 

>  <Target> (92)
DNA/RNA Synthesis

>  <Form> (92)
Free Base

>  <CAS> (92)
154361-50-9

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

$$$$
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>  <Target> (93)
Microtubule Associated

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Free Base

>  <CAS> (93)
141430-65-1

>  <URL> (93)
http://www.selleckchem.com/products/ABT-751.html

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>  <MolWeight> (94)
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>  <Synonyms> (94)
N/A

>  <Target> (94)
EGFR, HER2

>  <Form> (94)
Free Base

>  <CAS> (94)
537705-08-1

>  <URL> (94)
http://www.selleckchem.com/products/CP-724714.html

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>  <Mol_ID> (95)
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>  <Formula> (95)
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>  <Synonyms> (95)
N/A

>  <Target> (95)
PI3K

>  <Form> (95)
Free Base

>  <CAS> (95)
663619-89-4

>  <URL> (95)
http://www.selleckchem.com/products/TGX-221.html

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>  <Mol_ID> (96)
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>  <Target> (96)
EGFR

>  <Form> (96)
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>  <CAS> (96)
1214265-56-1

>  <URL> (96)
http://www.selleckchem.com/products/WZ3146.html

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881202-45-5

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Free Base

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167869-21-8

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c-Kit, Raf, VEGFR

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755037-03-7

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EGFR

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1214265-57-2

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

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M  END
>  <Mol_ID> (106)
110

>  <Formula> (106)
C21H25N7

>  <MolWeight> (106)
375.4701

>  <Cat> (106)
S1181

>  <Name> (106)
ENMD-2076

>  <Synonyms> (106)
N/A 

>  <Target> (106)
Flt, Aurora Kinase, VEGFR

>  <Form> (106)
Tartaric Acid 

>  <CAS> (106)
934353-76-1

>  <URL> (106)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
BIBR1532.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (107)
114

>  <Formula> (107)
C21H17NO3

>  <MolWeight> (107)
331.36458

>  <Cat> (107)
S1186

>  <Name> (107)
BIBR1532

>  <Synonyms> (107)
N/A

>  <Target> (107)
Telomerase

>  <Form> (107)
Free Base

>  <CAS> (107)
321674-73-1

>  <URL> (107)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Aprepitant.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (108)
116

>  <Formula> (108)
C23H21F7N4O3

>  <MolWeight> (108)
534.4266624

>  <Cat> (108)
S1189

>  <Name> (108)
Aprepitant (MK-0869)

>  <Synonyms> (108)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (108)
Substance P

>  <Form> (108)
Free Base

>  <CAS> (108)
170729-80-3

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

$$$$
Fulvestrant.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (109)
118

>  <Formula> (109)
C32H47F5O3S

>  <MolWeight> (109)
606.770796

>  <Cat> (109)
S1191

>  <Name> (109)
Fulvestrant (Faslodex)

>  <Synonyms> (109)
N/A 

>  <Target> (109)
Estrogen/progestogen Receptor

>  <Form> (109)
Free Base

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

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

$$$$
Raltitrexed.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (110)
119

>  <Formula> (110)
C21H22N4O6S

>  <MolWeight> (110)
458.48758

>  <Cat> (110)
S1192

>  <Name> (110)
Raltitrexed (Tomudex)

>  <Synonyms> (110)
N/A 

>  <Target> (110)
DNA/RNA Synthesis

>  <Form> (110)
Free Base

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

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/07292114262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (111)
120

>  <Formula> (111)
C24H26N4O4

>  <MolWeight> (111)
434.48764

>  <Cat> (111)
S1194

>  <Name> (111)
CUDC-101

>  <Synonyms> (111)
N/A

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

>  <Form> (111)
Free Base

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

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

$$$$
Exemestane.cdx
csChFnd80/07292114262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (112)
121

>  <Formula> (112)
C20H24O2

>  <MolWeight> (112)
296.40336

>  <Cat> (112)
S1196

>  <Name> (112)
Exemestane

>  <Synonyms> (112)
Aromasin

>  <Target> (112)
Aromatase

>  <Form> (112)
Free Base

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

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

$$$$
Cladribine.cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (113)
122

>  <Formula> (113)
C10H12ClN5O3

>  <MolWeight> (113)
285.68698

>  <Cat> (113)
S1199

>  <Name> (113)
Cladribine

>  <Synonyms> (113)
Leustatin

>  <Target> (113)
DNA/RNA Synthesis

>  <Form> (113)
Free Base

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

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (114)
123

>  <Formula> (114)
C8H12N4O4

>  <MolWeight> (114)
228.20528

>  <Cat> (114)
S1200

>  <Name> (114)
Decitabine

>  <Synonyms> (114)
Dacogen

>  <Target> (114)
DNA/RNA Synthesis

>  <Form> (114)
Free Base

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

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

$$$$
Dutasteride.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (115)
124

>  <Formula> (115)
C27H30F6N2O2

>  <MolWeight> (115)
528.5297192

>  <Cat> (115)
S1202

>  <Name> (115)
Dutasteride

>  <Synonyms> (115)
Avodart

>  <Target> (115)
5-alpha Reductase

>  <Form> (115)
Free Base

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

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

$$$$
AV-951.cdx
csChFnd80/07292114262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (116)
125

>  <Formula> (116)
C22H19ClN4O5

>  <MolWeight> (116)
454.86306

>  <Cat> (116)
S1207

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

>  <Synonyms> (116)
N/A 

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

>  <Form> (116)
Free Base

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

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (117)
126

>  <Formula> (117)
C27H30ClNO11

>  <MolWeight> (117)
579.9802

>  <Cat> (117)
S1208

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

>  <Synonyms> (117)
N/A 

>  <Target> (117)
Topoisomerase

>  <Form> (117)
Hydrochloride

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

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (118)
127

>  <Formula> (118)
C4H3FN2O2

>  <MolWeight> (118)
130.0772232

>  <Cat> (118)
S1209

>  <Name> (118)
Adrucil (Fluorouracil)

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

>  <Target> (118)
DNA/RNA Synthesis

>  <Form> (118)
Free Base

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

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/07292114262D

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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 20 15  1  0  0  0  0
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 18 22  1  0  0  0  0
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 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (119)
128

>  <Formula> (119)
C20H22N8O5

>  <MolWeight> (119)
454.43928

>  <Cat> (119)
S1210

>  <Name> (119)
Abitrexate (Methotrexate)

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

>  <Target> (119)
DHFR

>  <Form> (119)
Free Base

>  <CAS> (119)
21672

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/07292114262D

 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
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    8.6192    3.7659    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
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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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  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
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M  END
>  <Mol_ID> (120)
129

>  <Formula> (120)
C16H22Cl3N3O2

>  <MolWeight> (120)
394.72378

>  <Cat> (120)
S1212

>  <Name> (120)
Bendamustine HCL 

>  <Synonyms> (120)
Ribomustin, Treanda, SDX-105

>  <Target> (120)
DNA/RNA Synthesis

>  <Form> (120)
Hydrochloride

>  <CAS> (120)
3543-75-7

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

$$$$
Arranon (Nelarabine).cdx
csChFnd80/07292114262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  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> (121)
130

>  <Formula> (121)
C11H15N5O5

>  <MolWeight> (121)
297.2673

>  <Cat> (121)
S1213

>  <Name> (121)
Nelarabine (Arranon)

>  <Synonyms> (121)
Arranon

>  <Target> (121)
DNA/RNA Synthesis 

>  <Form> (121)
Free Base

>  <CAS> (121)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/07292114262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (122)
131

>  <Formula> (122)
C10H11ClFN5O3

>  <MolWeight> (122)
303.6774432

>  <Cat> (122)
S1218

>  <Name> (122)
Clofarabine

>  <Synonyms> (122)
Clolar, Evoltra

>  <Target> (122)
DNA/RNA Synthesis

>  <Form> (122)
Free Base

>  <CAS> (122)
123318-82-1

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

$$$$
OSI-930.cdx
csChFnd80/07292114262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  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
M  END
>  <Mol_ID> (123)
132

>  <Formula> (123)
C22H16F3N3O2S

>  <MolWeight> (123)
443.4415496

>  <Cat> (123)
S1220

>  <Name> (123)
OSI-930

>  <Synonyms> (123)
N/A

>  <Target> (123)
c-Kit, VEGFR

>  <Form> (123)
Free Base

>  <CAS> (123)
728033-96-3

>  <URL> (123)
http://www.selleckchem.com/products/OSI-930.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/07292114262D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  4  9  1  0  0  0  0
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 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
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M  END
>  <Mol_ID> (124)
133

>  <Formula> (124)
C11H17ClN4O4

>  <MolWeight> (124)
304.73008

>  <Cat> (124)
S1222

>  <Name> (124)
Dexrazoxane Hydrochloride

>  <Synonyms> (124)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (124)
Others

>  <Form> (124)
Hydrochloride

>  <CAS> (124)
149003-01-0

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

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/07292114262D

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 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (125)
134

>  <Formula> (125)
C27H30ClNO11

>  <MolWeight> (125)
579.9802

>  <Cat> (125)
S1223

>  <Name> (125)
Epirubicin Hydrochloride

>  <Synonyms> (125)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (125)
Topoisomerase 

>  <Form> (125)
Hydrochloride

>  <CAS> (125)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/07292114262D

 47 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (126)
135

>  <Formula> (126)
C29H32O13

>  <MolWeight> (126)
588.55658

>  <Cat> (126)
S1225

>  <Name> (126)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (126)
Vepesid 

>  <Target> (126)
Topoisomerase

>  <Form> (126)
Free Base

>  <CAS> (126)
33419-42-0

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

$$$$
KU-0063794.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (127)
136

>  <Formula> (127)
C25H31N5O4

>  <MolWeight> (127)
465.54474

>  <Cat> (127)
S1226

>  <Name> (127)
Ku-0063794

>  <Synonyms> (127)
N/A

>  <Target> (127)
mTOR 

>  <Form> (127)
Free Base

>  <CAS> (127)
938440-64-3

>  <URL> (127)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/07292114262D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (128)
137

>  <Formula> (128)
C28H28ClNO4S

>  <MolWeight> (128)
510.04422

>  <Cat> (128)
S1227

>  <Name> (128)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (128)
Raloxifene Hydrochloride, keoxifene

>  <Target> (128)
Estrogen/progestogen Receptor

>  <Form> (128)
Hydrochloride

>  <CAS> (128)
82640-04-8

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/07292114262D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  0  0  0  0
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 12  7  1  6  0  0  0
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 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (129)
138

>  <Formula> (129)
C10H13FN5O7P

>  <MolWeight> (129)
365.2116842

>  <Cat> (129)
S1229

>  <Name> (129)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (129)
N/A 

>  <Target> (129)
DNA/RNA Synthesis

>  <Form> (129)
Phosphate

>  <CAS> (129)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/07292114262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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 13  9  1  0  0  0  0
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 17 12  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 15 24  1  0  0  0  0
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 27 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (130)
139

>  <Formula> (130)
C23H24ClN3O5

>  <MolWeight> (130)
457.90676

>  <Cat> (130)
S1231

>  <Name> (130)
Topotecan HCl

>  <Synonyms> (130)
Hycamtin, NSC 609699

>  <Target> (130)
Topoisomerase 

>  <Form> (130)
Hydrochloride

>  <CAS> (130)
119413-54-6

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/07292114262D

 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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 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (131)
140

>  <Formula> (131)
C19H26O3

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S1233

>  <Name> (131)
2-Methoxyestradiol

>  <Synonyms> (131)
2-ME2

>  <Target> (131)
HIF

>  <Form> (131)
Free Base

>  <CAS> (131)
362-07-2

>  <URL> (131)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/07292114262D

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142

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C6H6N6O2

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194.15084

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S1237

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Temozolomide

>  <Synonyms> (132)
Methazolastone, Temodar, Temodal

>  <Target> (132)
DNA/RNA Synthesis

>  <Form> (132)
Free Base

>  <CAS> (132)
85622-93-1

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

$$$$
Agomelatine.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (133)
143

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C15H17NO2

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243.30098

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S1243

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Agomelatine

>  <Synonyms> (133)
Valdoxan, Melitor, Thymanax

>  <Target> (133)
5-HT Receptor

>  <Form> (133)
Free Base

>  <CAS> (133)
138112-76-2

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

$$$$
MP-470.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (134)
144

>  <Formula> (134)
C23H21N5O3S

>  <MolWeight> (134)
447.50954

>  <Cat> (134)
S1244

>  <Name> (134)
Amuvatinib (MP-470)

>  <Synonyms> (134)
N/A 

>  <Target> (134)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (134)
Free Base

>  <CAS> (134)
850879-09-3

>  <URL> (134)
http://www.selleckchem.com/products/MP-470.html

$$$$
leflunomide.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (135)
145

>  <Formula> (135)
C12H9F3N2O2

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270.2072696

>  <Cat> (135)
S1247

>  <Name> (135)
Leflunomide

>  <Synonyms> (135)
Arava

>  <Target> (135)
Dehydrogenase

>  <Form> (135)
Free Base

>  <CAS> (135)
75706-12-6

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

$$$$
JNJ-7706621.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (136)
146

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C15H12F2N6O3S

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S1249

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JNJ-7706621

>  <Synonyms> (136)
N/A 

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CDK, Aurora Kinase

>  <Form> (136)
Free Base

>  <CAS> (136)
443797-96-4

>  <URL> (136)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
nepafenac.cdx
csChFnd80/07292114262D

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  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (137)
149

>  <Formula> (137)
C15H14N2O2

>  <MolWeight> (137)
254.28386

>  <Cat> (137)
S1255

>  <Name> (137)
Nepafenac

>  <Synonyms> (137)
Nevanac

>  <Target> (137)
COX

>  <Form> (137)
Free Base

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

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

$$$$
Posaconazole.cdx
csChFnd80/07292114262D

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 30 33  1  0  0  0  0
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 39 35  1  0  0  0  0
  1 40  1  0  0  0  0
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M  END
>  <Mol_ID> (138)
150

>  <Formula> (138)
C37H42F2N8O4

>  <MolWeight> (138)
700.7773864

>  <Cat> (138)
S1257

>  <Name> (138)
Posaconazole

>  <Synonyms> (138)
SCH56592

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

>  <Form> (138)
Free Base

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

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

$$$$
Ramelteon.cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 12  3  1  0  0  0  0
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 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (139)
152

>  <Formula> (139)
C16H21NO2

>  <MolWeight> (139)
259.34344

>  <Cat> (139)
S1259

>  <Name> (139)
Ramelteon

>  <Synonyms> (139)
TAK-375

>  <Target> (139)
MT Receptor

>  <Form> (139)
Free Base

>  <CAS> (139)
196597-26-9

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

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/07292114262D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (140)
154

>  <Formula> (140)
C22H23ClF3N

>  <MolWeight> (140)
393.8729296

>  <Cat> (140)
S1260

>  <Name> (140)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Synonyms> (140)
Mimpara, Sensipar

>  <Target> (140)
CaSR

>  <Form> (140)
Hydrochloride

>  <CAS> (140)
364782-34-3

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

$$$$
Celecoxib.cdx
csChFnd80/07292114262D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (141)
155

>  <Formula> (141)
C17H14F3N3O2S

>  <MolWeight> (141)
381.3721696

>  <Cat> (141)
S1261

>  <Name> (141)
Celecoxib

>  <Synonyms> (141)
Celebrex, Celebra 

>  <Target> (141)
COX

>  <Form> (141)
Free Base

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

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

$$$$
BMS-708163.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (142)
156

>  <Formula> (142)
C20H17ClF4N4O4S

>  <MolWeight> (142)
520.8849928

>  <Cat> (142)
S1262

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

>  <Synonyms> (142)
N/A 

>  <Target> (142)
Gamma-secretase

>  <Form> (142)
Free Base

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

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

$$$$
PD173074.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (143)
157

>  <Formula> (143)
C28H41N7O3

>  <MolWeight> (143)
523.67024

>  <Cat> (143)
S1264

>  <Name> (143)
PD173074

>  <Synonyms> (143)
N/A

>  <Target> (143)
FGFR, VEGFR

>  <Form> (143)
Free Base

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

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

$$$$
WYE-354.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (144)
158

>  <Formula> (144)
C24H29N7O5

>  <MolWeight> (144)
495.53096

>  <Cat> (144)
S1266

>  <Name> (144)
WYE-354

>  <Synonyms> (144)
N/A

>  <Target> (144)
mTOR 

>  <Form> (144)
Free Base

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

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

$$$$
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csChFnd80/07292114262D

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   16.4332    2.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8925    6.5178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
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 15 10  1  0  0  0  0
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 31 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (145)
159

>  <Formula> (145)
C23H18ClF2N3O3S

>  <MolWeight> (145)
489.9221264

>  <Cat> (145)
S1267

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

>  <Synonyms> (145)
RO5185426

>  <Target> (145)
Raf 

>  <Form> (145)
Free Base

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

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

$$$$
Adapalene.cdx
csChFnd80/07292114262D

 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
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    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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    2.2024    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 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
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 25 26  1  0  0  0  0
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 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (146)
160

>  <Formula> (146)
C28H28O3

>  <MolWeight> (146)
412.52012

>  <Cat> (146)
S1276

>  <Name> (146)
Adapalene

>  <Synonyms> (146)
Differin

>  <Target> (146)
Retinoid Receptor

>  <Form> (146)
Free Base

>  <CAS> (146)
106685-40-9

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

$$$$
Altretamine.cdx
csChFnd80/07292114262D

 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
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    2.4291    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (147)
161

>  <Formula> (147)
C9H18N6

>  <MolWeight> (147)
210.27942

>  <Cat> (147)
S1278

>  <Name> (147)
Altretamine (Hexalen)

>  <Synonyms> (147)
Hexalen

>  <Target> (147)
DNA alkylator

>  <Form> (147)
Free Base

>  <CAS> (147)
645-05-6

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

$$$$
Amisulpride.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (148)
162

>  <Formula> (148)
C17H27N3O4S

>  <MolWeight> (148)
369.47898

>  <Cat> (148)
S1280

>  <Name> (148)
Amisulpride

>  <Synonyms> (148)
Solian

>  <Target> (148)
Dopamine Receptor

>  <Form> (148)
Free Base

>  <CAS> (148)
71675-85-9

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

$$$$
Aniracetam.cdx
csChFnd80/07292114262D

 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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    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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 12 13  1  0  0  0  0
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 15  8  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (149)
163

>  <Formula> (149)
C12H13NO3

>  <MolWeight> (149)
219.23652

>  <Cat> (149)
S1281

>  <Name> (149)
Aniracetam

>  <Synonyms> (149)
Draganon, Sarpul, Ampamet

>  <Target> (149)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (149)
Free Base

>  <CAS> (149)
72432-10-1

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

$$$$
Asenapine maleate.cdx
csChFnd80/07292114262D

 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
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    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
    0.0000    7.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    6.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (150)
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>  <Formula> (150)
C21H20ClNO5

>  <MolWeight> (150)
401.8402

>  <Cat> (150)
S1283

>  <Name> (150)
Asenapine maleate

>  <Synonyms> (150)
Saphris

>  <Target> (150)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (150)
Maleate

>  <CAS> (150)
65576-45-6, 135883-08-8 (Maleic acid)

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

$$$$
Benazepril hydrochloride.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (151)
165

>  <Formula> (151)
C24H29ClN2O5

>  <MolWeight> (151)
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>  <Cat> (151)
S1284

>  <Name> (151)
Benazepril hydrochloride

>  <Synonyms> (151)
Lotensin

>  <Target> (151)
RAAS

>  <Form> (151)
Hydrochloride

>  <CAS> (151)
86541-74-4

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

$$$$
Bumetanide.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (152)
167

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C17H20N2O5S

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Bumetanide

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Bumex

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Others

>  <Form> (152)
Free Base

>  <CAS> (152)
28395-03-1

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

$$$$
Carmofur.cdx
csChFnd80/07292114262D

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168

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Carmofur

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HCFU

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Antimetabolites

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Free Base

>  <CAS> (153)
61422-45-5

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

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  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (154)
169

>  <Formula> (154)
C29H38O4

>  <MolWeight> (154)
450.60962

>  <Cat> (154)
S1290

>  <Name> (154)
Celastrol

>  <Synonyms> (154)
N/A

>  <Target> (154)
Proteasome

>  <Form> (154)
Free Base

>  <CAS> (154)
34157-83-0

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

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/07292114262D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.6727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7676    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2118    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
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 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (155)
170

>  <Formula> (155)
C21H27Cl3N2O3

>  <MolWeight> (155)
461.80968

>  <Cat> (155)
S1291

>  <Name> (155)
Cetirizine Dihydrochloride

>  <Synonyms> (155)
Zyrtec, Reactine

>  <Target> (155)
Histamine Receptor

>  <Form> (155)
Dihydrochloride

>  <CAS> (155)
83881-52-1

>  <URL> (155)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/07292114262D

 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
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.8976    0.0000 C   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
    4.8413    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 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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    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  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
  9 12  1  0  0  0  0
  9 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
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (156)
172

>  <Formula> (156)
C18H20O2

>  <MolWeight> (156)
268.3502

>  <Cat> (156)
S1859

>  <Name> (156)
Diethylstilbestrol

>  <Synonyms> (156)
Stilbestrol

>  <Target> (156)
Estrogen/progestogen Receptor

>  <Form> (156)
Free Base

>  <CAS> (156)
56-53-1

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

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/07292114262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14 15  1  6  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> (157)
175

>  <Formula> (157)
C21H24ClNO

>  <MolWeight> (157)
341.87436

>  <Cat> (157)
S1869

>  <Name> (157)
Dapoxetine hydrochloride (Priligy)

>  <Synonyms> (157)
Priligy, LY-210448 hydrochloride

>  <Target> (157)
5-HT Receptor

>  <Form> (157)
Hydrochloride

>  <CAS> (157)
129938-20-1

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

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/07292114262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13  9  2  0  0  0  0
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M  END
>  <Mol_ID> (158)
176

>  <Formula> (158)
C10H8Cl3N3O

>  <MolWeight> (158)
292.54902

>  <Cat> (158)
S3172

>  <Name> (158)
Anagrelide hydrochloride 

>  <Synonyms> (158)
N/A

>  <Target> (158)
PDE

>  <Form> (158)
Hydrochloride 

>  <CAS> (158)
58579-51-4

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

$$$$
Antipyrine.cdx
csChFnd80/07292114262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.1449    1.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3190    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9900    0.2021    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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 10 11  2  0  0  0  0
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  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (159)
177

>  <Formula> (159)
C11H12N2O

>  <MolWeight> (159)
188.22578

>  <Cat> (159)
S3173

>  <Name> (159)
Antipyrine

>  <Synonyms> (159)
N/A 

>  <Target> (159)
COX

>  <Form> (159)
Free Base

>  <CAS> (159)
60-80-0

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

$$$$
Deflazacort.cdx
csChFnd80/07292114262D

 36 40  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (160)
179

>  <Formula> (160)
C25H31NO6

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Deflazacort (Calcort)

>  <Synonyms> (160)
Cortax, Decortil, Deflanil

>  <Target> (160)
Glucocorticoid Receptor

>  <Form> (160)
Free Base

>  <CAS> (160)
14484-47-0

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

$$$$
Nizatidine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (161)
180

>  <Formula> (161)
C12H21N5O2S2

>  <MolWeight> (161)
331.45744

>  <Cat> (161)
S1890

>  <Name> (161)
Nizatidine

>  <Synonyms> (161)
Axid

>  <Target> (161)
Histamine Receptor

>  <Form> (161)
Free Base

>  <CAS> (161)
76963-41-2

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

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/07292114262D

 33 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (162)
183

>  <Formula> (162)
C24H29N5O3

>  <MolWeight> (162)
435.51876

>  <Cat> (162)
S1894

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Valsartan (Diovan)

>  <Synonyms> (162)
N/A 

>  <Target> (162)
RAAS

>  <Form> (162)
Free Base

>  <CAS> (162)
137862-53-4

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

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (163)
184

>  <Formula> (163)
C24H40N8O4

>  <MolWeight> (163)
504.6256

>  <Cat> (163)
S1895

>  <Name> (163)
Dipyridamole (Persantine)

>  <Synonyms> (163)
Permole

>  <Target> (163)
PDE

>  <Form> (163)
Free Base

>  <CAS> (163)
58-32-2

>  <URL> (163)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/07292114262D

  5  4  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (164)
185

>  <Formula> (164)
CH4N2O2

>  <MolWeight> (164)
76.05466

>  <Cat> (164)
S1896

>  <Name> (164)
Hydroxyurea (Cytodrox)

>  <Synonyms> (164)
Hydrea, Biosupressin

>  <Target> (164)
DNA/RNA Synthesis

>  <Form> (164)
Free Base

>  <CAS> (164)
127-07-1

>  <URL> (164)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
Nicotinamide.cdx
csChFnd80/07292114262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (165)
188

>  <Formula> (165)
C6H6N2O

>  <MolWeight> (165)
122.12464

>  <Cat> (165)
S1899

>  <Name> (165)
Nicotinamide (Vitamin B3)

>  <Synonyms> (165)
Niacinamide

>  <Target> (165)
Sirtuin

>  <Form> (165)
Free Base

>  <CAS> (165)
98-92-0

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

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/07292114262D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (166)
190

>  <Formula> (166)
C14H10Cl2NNaO2

>  <MolWeight> (166)
318.13047

>  <Cat> (166)
S1903

>  <Name> (166)
Diclofenac Sodium

>  <Synonyms> (166)
GP 45840

>  <Target> (166)
COX

>  <Form> (166)
Sodium Salt 

>  <CAS> (166)
15307-79-6

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

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/07292114262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (167)
191

>  <Formula> (167)
C6H9N3O3

>  <MolWeight> (167)
171.15396

>  <Cat> (167)
S1907

>  <Name> (167)
Metronidazole (Flagyl)

>  <Synonyms> (167)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (167)
DNA/RNA Synthesis

>  <Form> (167)
Free Base

>  <CAS> (167)
443-48-1

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

$$$$
Flutamide .cdx
csChFnd80/07292114262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (168)
192

>  <Formula> (168)
C11H11F3N2O3

>  <MolWeight> (168)
276.2118496

>  <Cat> (168)
S1908

>  <Name> (168)
Flutamide (Eulexin)

>  <Synonyms> (168)
Flutamin, Drogenil 

>  <Target> (168)
P450

>  <Form> (168)
Free Base

>  <CAS> (168)
13311-84-7

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/07292114262D

 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> (169)
193

>  <Formula> (169)
C24H25FNNaO4

>  <MolWeight> (169)
433.4477732

>  <Cat> (169)
S1909

>  <Name> (169)
Fluvastatin sodium (Lescol)

>  <Synonyms> (169)
Vastin

>  <Target> (169)
HMG-CoA Reductase

>  <Form> (169)
Sodium

>  <CAS> (169)
93957-55-2

>  <URL> (169)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/07292114262D

 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> (170)
194

>  <Formula> (170)
C10H11N3O3S

>  <MolWeight> (170)
253.27764

>  <Cat> (170)
S1915

>  <Name> (170)
Sulfamethoxazole

>  <Synonyms> (170)
Gantanol

>  <Target> (170)
Antifection

>  <Form> (170)
Free Base

>  <CAS> (170)
723-46-6

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

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/07292114262D

 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
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    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    7.4041    4.1899    0.0000 O   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
    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
  3  4  2  0  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  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
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (171)
195

>  <Formula> (171)
C11H13N3O3S

>  <MolWeight> (171)
267.30422

>  <Cat> (171)
S1916

>  <Name> (171)
Sulfisoxazole

>  <Synonyms> (171)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (171)
Antifection

>  <Form> (171)
Free Base

>  <CAS> (171)
127-69-5

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

$$$$

csChFnd80/07292114262D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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> (172)
196

>  <Formula> (172)
C25H30ClN3

>  <MolWeight> (172)
407.9788

>  <Cat> (172)
S1917

>  <Name> (172)
Crystal violet 

>  <Synonyms> (172)
Gentian violet, Hexamethyl pararosaniline chloride 

>  <Target> (172)
Others

>  <Form> (172)
quaternary-N chloride salt

>  <CAS> (172)
548-62-9

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

$$$$
HALDOL (haloperidol).cdx
csChFnd80/07292114262D

 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> (173)
197

>  <Formula> (173)
C21H23ClFNO2

>  <MolWeight> (173)
375.8642232

>  <Cat> (173)
S1920

>  <Name> (173)
Haloperidol (Haldol)

>  <Synonyms> (173)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (173)
Dopamine Receptor

>  <Form> (173)
Free Base

>  <CAS> (173)
52-86-8

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

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/07292114262D

 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
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    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
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    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (174)
199

>  <Formula> (174)
C21H27FO6

>  <MolWeight> (174)
394.4338832

>  <Cat> (174)
S1933

>  <Name> (174)
Triamcinolone (Aristocort)

>  <Synonyms> (174)
N/A

>  <Target> (174)
Glucocorticoid Receptor

>  <Form> (174)
Free Base

>  <CAS> (174)
124-94-7

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

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/07292114262D

 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
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    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
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    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
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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
  1  5  1  0  0  0  0
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 10 11  2  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
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 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
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 16 20  1  0  0  0  0
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 36 37  1  0  0  0  0
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 39 40  2  0  0  0  0
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 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (175)
200

>  <Formula> (175)
C30H24N4O8

>  <MolWeight> (175)
568.53356

>  <Cat> (175)
S3057

>  <Name> (175)
Azilsartan Medoxomil (TAK-491)

>  <Synonyms> (175)
N/A

>  <Target> (175)
RAAS

>  <Form> (175)
Free Base

>  <CAS> (175)
863031-21-4

>  <URL> (175)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Prucalopride.cdx
csChFnd80/07292114262D

 25 27  0  0  0  0  0  0  0  0999 V2000
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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
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  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
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 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> (176)
202

>  <Formula> (176)
C18H26ClN3O3

>  <MolWeight> (176)
367.87034

>  <Cat> (176)
S2875

>  <Name> (176)
Prucalopride

>  <Synonyms> (176)
N/A

>  <Target> (176)
5-HT Receptor

>  <Form> (176)
Free Base

>  <CAS> (176)
179474-81-8

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

$$$$
Cilostazol.cdx
csChFnd80/07292114262D

 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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   10.3361    0.4326    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
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 17  2  0  0  0  0
 18 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
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (177)
203

>  <Formula> (177)
C20H27N5O2

>  <MolWeight> (177)
369.46068

>  <Cat> (177)
S1294

>  <Name> (177)
Cilostazol

>  <Synonyms> (177)
Pletal

>  <Target> (177)
PDE

>  <Form> (177)
Free Base

>  <CAS> (177)
73963-72-1

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

$$$$
Epothilone A.cdx
csChFnd80/07292114262D

 34 36  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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    3.6373    1.4000    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
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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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> (178)
204

>  <Formula> (178)
C26H39NO6S

>  <MolWeight> (178)
493.65596

>  <Cat> (178)
S1297

>  <Name> (178)
Epothilone A

>  <Synonyms> (178)
N/A

>  <Target> (178)
Microtubule Associated

>  <Form> (178)
Free Base

>  <CAS> (178)
152044-53-6

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

$$$$
Floxuridine.cdx
csChFnd80/07292114262D

 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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
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 14  6  1  0  0  0  0
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 11 16  1  0  0  0  0
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M  END
>  <Mol_ID> (179)
205

>  <Formula> (179)
C9H11FN2O5

>  <MolWeight> (179)
246.1924432

>  <Cat> (179)
S1299

>  <Name> (179)
Floxuridine

>  <Synonyms> (179)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (179)
DNA/RNA Synthesis

>  <Form> (179)
Free Base

>  <CAS> (179)
50-91-9

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

$$$$
Ftorafur.cdx
csChFnd80/07292114262D

 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
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  1  2  1  0  0  0  0
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  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (180)
206

>  <Formula> (180)
C8H9FN2O3

>  <MolWeight> (180)
200.1670632

>  <Cat> (180)
S1300

>  <Name> (180)
Tegafur (FT-207, NSC 148958)

>  <Synonyms> (180)
N/A

>  <Target> (180)
DNA/RNA Synthesis

>  <Form> (180)
Free Base

>  <CAS> (180)
17902-23-7

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

$$$$
1.cdx
csChFnd80/07292114262D

 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
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 18 15  1  6  0  0  0
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 20 27  1  0  0  0  0
 23 28  1  6  0  0  0
M  END
>  <Mol_ID> (181)
207

>  <Formula> (181)
C18H16F2N4O2S

>  <MolWeight> (181)
390.4070464

>  <Cat> (181)
S2156

>  <Name> (181)
LY2886721

>  <Synonyms> (181)
N/A 

>  <Target> (181)
BACE

>  <Form> (181)
Free Base

>  <CAS> (181)
1262036-50-9

>  <URL> (181)
http://www.selleckchem.com/products/LY-2886721.html

$$$$
Ifosfamide.cdx
csChFnd80/07292114262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4 10  1  0  0  0  0
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  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (182)
208

>  <Formula> (182)
C7H15Cl2N2O2P

>  <MolWeight> (182)
261.085961

>  <Cat> (182)
S1302

>  <Name> (182)
Ifosfamide

>  <Synonyms> (182)
Mitoxana, Ifex

>  <Target> (182)
DNA/RNA Synthesis

>  <Form> (182)
Free Base

>  <CAS> (182)
3778-73-2

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

$$$$
Megestrol Acetate.cdx
csChFnd80/07292114262D

 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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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (183)
209

>  <Formula> (183)
C24H32O4

>  <MolWeight> (183)
384.50848

>  <Cat> (183)
S1304

>  <Name> (183)
Megestrol Acetate

>  <Synonyms> (183)
Megace, Megace ES

>  <Target> (183)
Androgen Receptor

>  <Form> (183)
Free Base

>  <CAS> (183)
595-33-5

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

$$$$
Mercaptopurine.cdx
csChFnd80/07292114262D

 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
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    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (184)
210

>  <Formula> (184)
C5H4N4S

>  <MolWeight> (184)
152.17706

>  <Cat> (184)
S1305

>  <Name> (184)
Mercaptopurine (6-MP)

>  <Synonyms> (184)
N/A

>  <Target> (184)
DNA/RNA Synthesis 

>  <Form> (184)
Free Base

>  <CAS> (184)
50-44-2

>  <URL> (184)
http://www.selleckchem.com/products/Mercaptopurine.html

$$$$
Streptozocin.cdx
csChFnd80/07292114262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (185)
211

>  <Formula> (185)
C8H15N3O7

>  <MolWeight> (185)
265.2206

>  <Cat> (185)
S1312

>  <Name> (185)
Streptozotocin (STZ)

>  <Synonyms> (185)
NSC-85998

>  <Target> (185)
DNA alkylator

>  <Form> (185)
Free Base

>  <CAS> (185)
18883-66-4

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

$$$$
ki16425.cdx
csChFnd80/07292114262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (186)
212

>  <Formula> (186)
C23H23ClN2O5S

>  <MolWeight> (186)
474.95712

>  <Cat> (186)
S1315

>  <Name> (186)
Ki16425

>  <Synonyms> (186)
N/A

>  <Target> (186)
LPA Receptor

>  <Form> (186)
Free Base

>  <CAS> (186)
355025-24-0 

>  <URL> (186)
http://www.selleckchem.com/products/Ki16425.html

$$$$
Alizarin.cdx
csChFnd80/07292114262D

 18 20  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> (187)
213

>  <Formula> (187)
C14H8O4

>  <MolWeight> (187)
240.21092

>  <Cat> (187)
S2526

>  <Name> (187)
Alizarin

>  <Synonyms> (187)
Anthraquinonic

>  <Target> (187)
P450 (e.g. CYP17)

>  <Form> (187)
Free Base

>  <CAS> (187)
72-48-0

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

$$$$
Costunolide.cdx
csChFnd80/07292114262D

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    0.0000    4.8240    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> (188)
214

>  <Formula> (188)
C15H20O2

>  <MolWeight> (188)
232.3181

>  <Cat> (188)
S1319

>  <Name> (188)
Costunolide

>  <Synonyms> (188)
N/A

>  <Target> (188)
Telomerase

>  <Form> (188)
Free Base

>  <CAS> (188)
553-21-9

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

$$$$
Dexamethasone.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (189)
215

>  <Formula> (189)
C22H29FO5

>  <MolWeight> (189)
392.4610632

>  <Cat> (189)
S1322

>  <Name> (189)
Dexamethasone

>  <Synonyms> (189)
Decadron

>  <Target> (189)
IL Receptor

>  <Form> (189)
Free Base

>  <CAS> (189)
18296

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/07292114262D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (190)
216

>  <Formula> (190)
C24H29N5O8S

>  <MolWeight> (190)
547.58076

>  <Cat> (190)
S1324

>  <Name> (190)
Doxazosin mesylate

>  <Synonyms> (190)
Cardura, Carduran 

>  <Target> (190)
Adrenergic Receptor

>  <Form> (190)
Mesylate

>  <CAS> (190)
77883-43-3

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

$$$$
Etodolac.cdx
csChFnd80/07292114262D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (191)
217

>  <Formula> (191)
C17H21NO3

>  <MolWeight> (191)
287.35354

>  <Cat> (191)
S1328

>  <Name> (191)
Etodolac (Lodine)

>  <Synonyms> (191)
Lodine, Lodine XL

>  <Target> (191)
COX
COX

>  <Form> (191)
Free Base

>  <CAS> (191)
41340-25-4

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

$$$$
Etomidate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (192)
218

>  <Formula> (192)
C14H16N2O2

>  <MolWeight> (192)
244.28904

>  <Cat> (192)
S1329

>  <Name> (192)
Etomidate

>  <Synonyms> (192)
Amidate

>  <Target> (192)
GABA Receptor

>  <Form> (192)
Free Base

>  <CAS> (192)
33125-97-2

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

$$$$
Fluconazole.cdx
csChFnd80/07292114262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (193)
219

>  <Formula> (193)
C13H12F2N6O

>  <MolWeight> (193)
306.2707864

>  <Cat> (193)
S1331

>  <Name> (193)
Fluconazole

>  <Synonyms> (193)
UK 49858

>  <Target> (193)
P450 (e.g. CYP17)

>  <Form> (193)
Free Base

>  <CAS> (193)
86386-73-4

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

$$$$
Flumazenil.cdx
csChFnd80/07292114262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (194)
220

>  <Formula> (194)
C15H14FN3O3

>  <MolWeight> (194)
303.2883632

>  <Cat> (194)
S1332

>  <Name> (194)
Flumazenil

>  <Synonyms> (194)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (194)
GABA Receptor

>  <Form> (194)
Free Base

>  <CAS> (194)
78755-81-4

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (195)
221

>  <Formula> (195)
C17H19ClF3NO

>  <MolWeight> (195)
345.7870696

>  <Cat> (195)
S1333

>  <Name> (195)
Fluoxetine  HCl

>  <Synonyms> (195)
Prozac, Sarafem

>  <Target> (195)
5-HT Receptor

>  <Form> (195)
Hydrochloride

>  <CAS> (195)
56296-78-7

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

$$$$
Flupirtine maleate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (196)
222

>  <Formula> (196)
C19H21FN4O6

>  <MolWeight> (196)
420.3916432

>  <Cat> (196)
S1334

>  <Name> (196)
Flupirtine maleate

>  <Synonyms> (196)
Katadolon

>  <Target> (196)
Antimetabolites

>  <Form> (196)
Maleate

>  <CAS> (196)
75507-68-5

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

$$$$
Gatifloxacin.cdx
csChFnd80/07292114262D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 12  2  1  0  0  0  0
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M  END
>  <Mol_ID> (197)
223

>  <Formula> (197)
C19H22FN3O4

>  <MolWeight> (197)
375.3940832

>  <Cat> (197)
S1340

>  <Name> (197)
Gatifloxacin

>  <Synonyms> (197)
AM-1155, CG5501, BMS-206584

>  <Target> (197)
Topoisomerase

>  <Form> (197)
Free Base

>  <CAS> (197)
112811-59-3

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

$$$$
Genistein.cdx
csChFnd80/07292114262D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (198)
224

>  <Formula> (198)
C15H10O5

>  <MolWeight> (198)
270.2369

>  <Cat> (198)
S1342

>  <Name> (198)
Genistein

>  <Synonyms> (198)
N/A

>  <Target> (198)
Topoisomerase
EGFR

>  <Form> (198)
Free Base

>  <CAS> (198)
446-72-0

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

$$$$
Ginkgolide B.cdx
csChFnd80/07292114262D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (199)
225

>  <Formula> (199)
C20H24O10

>  <MolWeight> (199)
424.39856

>  <Cat> (199)
S1343

>  <Name> (199)
Ginkgolide B

>  <Synonyms> (199)
BN 52021 

>  <Target> (199)
PAFR

>  <Form> (199)
Free Base

>  <CAS> (199)
15291-77-7

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

$$$$
Glimepiride.cdx
csChFnd80/07292114262D

 34 36  0  0  0  0  0  0  0  0999 V2000
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 25 21  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 22  1  0  0  0  0
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 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (200)
226

>  <Formula> (200)
C24H34N4O5S

>  <MolWeight> (200)
490.61556

>  <Cat> (200)
S1344

>  <Name> (200)
Glimepiride

>  <Synonyms> (200)
Amaryl, Glista OD

>  <Target> (200)
DPP-4

>  <Form> (200)
Free Base

>  <CAS> (200)
93479-97-1

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

$$$$
TG100-115.cdx
csChFnd80/07292114262D

 26 29  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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 14 20  2  0  0  0  0
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 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (201)
227

>  <Formula> (201)
C18H14N6O2

>  <MolWeight> (201)
346.34276

>  <Cat> (201)
S1352

>  <Name> (201)
TG100-115

>  <Synonyms> (201)
N/A

>  <Target> (201)
PI3K

>  <Form> (201)
Free Base

>  <CAS> (201)
677297-51-7

>  <URL> (201)
http://www.selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/07292114262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8868    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 12  1  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (202)
228

>  <Formula> (202)
C16H14F3N3O2S

>  <MolWeight> (202)
369.3614696

>  <Cat> (202)
S1354

>  <Name> (202)
Lansoprazole

>  <Synonyms> (202)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (202)
Proton Pump

>  <Form> (202)
Free Base

>  <CAS> (202)
103577-45-3

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

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/07292114262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  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> (203)
230

>  <Formula> (203)
C22H23ClN2O2

>  <MolWeight> (203)
382.88322

>  <Cat> (203)
S1358

>  <Name> (203)
Loratadine

>  <Synonyms> (203)
Alavert, Claritin

>  <Target> (203)
Histamine Receptor

>  <Form> (203)
Free Base

>  <CAS> (203)
79794-75-5

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

$$$$
mgcd265.cdx
csChFnd80/07292114262D

 36 40  0  0  0  0  0  0  0  0999 V2000
   18.9275    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9275    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399    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> (204)
231

>  <Formula> (204)
C26H20FN5O2S2

>  <MolWeight> (204)
517.5977032

>  <Cat> (204)
S1361

>  <Name> (204)
MGCD-265

>  <Synonyms> (204)
N/A

>  <Target> (204)
c-Met, VEGFR, Tie-2 

>  <Form> (204)
Free Base

>  <CAS> (204)
875337-44-3

>  <URL> (204)
http://www.selleckchem.com/products/MGCD-265.html

$$$$
ON-01910.cdx
csChFnd80/07292114262D

 32 32  0  0  0  0  0  0  0  0999 V2000
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232

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C21H24NNaO8S

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Rigosertib (ON-01910)

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ON-01910

>  <Target> (205)
PLK

>  <Form> (205)
Sodium Salt

>  <CAS> (205)
1225497-78-8

>  <URL> (205)
http://www.selleckchem.com/products/ON-01910.html

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233

>  <Formula> (206)
C24H18F3N3O4

>  <MolWeight> (206)
469.4126296

>  <Cat> (206)
S1363

>  <Name> (206)
Ki8751

>  <Synonyms> (206)
N/A

>  <Target> (206)
VEGFR, c-Kit, PDGFR

>  <Form> (206)
Free Base

>  <CAS> (206)
228559-41-9

>  <URL> (206)
http://www.selleckchem.com/products/Ki8751.html

$$$$
EpothiloneB.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (207)
234

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C27H41NO6S

>  <MolWeight> (207)
507.68254

>  <Cat> (207)
S1364

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Patupilone (EPO906, Epothilone B)

>  <Synonyms> (207)
N/A 

>  <Target> (207)
Microtubule Associated

>  <Form> (207)
Free Base

>  <CAS> (207)
152044-54-7

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

$$$$
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csChFnd80/07292114262D

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>  <Mol_ID> (208)
236

>  <Formula> (208)
C17H19FN4O5S

>  <MolWeight> (208)
410.4199632

>  <Cat> (208)
S1366

>  <Name> (208)
BMS-707035

>  <Synonyms> (208)
N/A

>  <Target> (208)
Integrase

>  <Form> (208)
Free Base

>  <CAS> (208)
729607-74-3

>  <URL> (208)
http://www.selleckchem.com/products/BMS-707035.html

$$$$
Amonafide.cdx
csChFnd80/07292114262D

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    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
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.6903    0.0000 O   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
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.5951    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
    6.0580    3.4976    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
  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  1  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 20  1  0  0  0  0
 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (209)
237

>  <Formula> (209)
C16H17N3O2

>  <MolWeight> (209)
283.32508

>  <Cat> (209)
S1367

>  <Name> (209)
Amonafide

>  <Synonyms> (209)
AS1413, Xanafide, Quinamed

>  <Target> (209)
Topoisomerase

>  <Form> (209)
Free Base

>  <CAS> (209)
69408-81-7

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

$$$$
Acitretin.cdx
csChFnd80/07292114262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4024    0.0000 O   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
    3.6415    5.6098    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
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  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
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (210)
238

>  <Formula> (210)
C21H26O3

>  <MolWeight> (210)
326.42934

>  <Cat> (210)
S1368

>  <Name> (210)
Acitretin

>  <Synonyms> (210)
Etretin, RO 10-1670

>  <Target> (210)
Retinoid Receptor

>  <Form> (210)
Free Base

>  <CAS> (210)
55079-83-9

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

$$$$
Gestodene.cdx
csChFnd80/07292114262D

 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
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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
  2 15  2  0  0  0  0
  5 16  1  1  0  0  0
 10 17  1  6  0  0  0
  9 18  1  1  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 11 22  1  6  0  0  0
 21 23  1  1  0  0  0
 21 24  1  6  0  0  0
 24 25  3  0  0  0  0
 12 26  1  1  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (211)
239

>  <Formula> (211)
C21H26O2

>  <MolWeight> (211)
310.42994

>  <Cat> (211)
S1376

>  <Name> (211)
Gestodene

>  <Synonyms> (211)
N/A

>  <Target> (211)
Estrogen/progestogen Receptor

>  <Form> (211)
Free Base

>  <CAS> (211)
60282-87-3

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

$$$$
Drospirenone.cdx
csChFnd80/07292114262D

 34 40  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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11  8  1  0  0  0  0
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 18 13  1  0  0  0  0
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 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  2 24  2  0  0  0  0
 21 25  2  0  0  0  0
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 10 27  1  6  0  0  0
  8 28  1  6  0  0  0
 12 29  1  6  0  0  0
 16 30  1  6  0  0  0
 17 31  1  6  0  0  0
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 13 33  1  1  0  0  0
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M  END
>  <Mol_ID> (212)
240

>  <Formula> (212)
C24H30O3

>  <MolWeight> (212)
366.4932

>  <Cat> (212)
S1377

>  <Name> (212)
Drospirenone

>  <Synonyms> (212)
Angeliq

>  <Target> (212)
Estrogen/progestogen Receptor

>  <Form> (212)
Free Base

>  <CAS> (212)
67392-87-4

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

$$$$
Mosapride citrate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (213)
244

>  <Formula> (213)
C27H33ClFN3O10

>  <MolWeight> (213)
614.0164232

>  <Cat> (213)
S1385

>  <Name> (213)
Mosapride citrate

>  <Synonyms> (213)
TAK-370, AS-4370, Gasmot

>  <Target> (213)
5-HT Receptor

>  <Form> (213)
Citrate

>  <CAS> (213)
112885-42-4

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (214)
245

>  <Formula> (214)
C21H25N5O8S2

>  <MolWeight> (214)
539.5819

>  <Cat> (214)
S1386

>  <Name> (214)
Nafamostat mesylate

>  <Synonyms> (214)
Futhan, FUT-175

>  <Target> (214)
Proteasome

>  <Form> (214)
Dimesylate

>  <CAS> (214)
82956-11-4

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

$$$$
Omeprazole.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (215)
247

>  <Formula> (215)
C17H19N3O3S

>  <MolWeight> (215)
345.41606

>  <Cat> (215)
S1389

>  <Name> (215)
Omeprazole (Prilosec)

>  <Synonyms> (215)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (215)
Proton Pump, ATPase

>  <Form> (215)
Free Base

>  <CAS> (215)
73590-58-6

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

$$$$
Pizotifen malate.cdx
csChFnd80/07292114262D

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 14  3  1  0  0  0  0
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M  END
>  <Mol_ID> (216)
250

>  <Formula> (216)
C23H27NO5S

>  <MolWeight> (216)
429.52918

>  <Cat> (216)
S1394

>  <Name> (216)
Pizotifen malate

>  <Synonyms> (216)
BC-105

>  <Target> (216)
5-HT Receptor

>  <Form> (216)
Malate

>  <CAS> (216)
1201595

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

$$$$
resveratrol.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (217)
251

>  <Formula> (217)
C14H12O3

>  <MolWeight> (217)
228.24328

>  <Cat> (217)
S1396

>  <Name> (217)
Resveratrol

>  <Synonyms> (217)
N/A

>  <Target> (217)
Sirtuin

>  <Form> (217)
Free Base

>  <CAS> (217)
501-36-0

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

$$$$
Rocuronium bromide.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (218)
252

>  <Formula> (218)
C32H53BrN2O4

>  <MolWeight> (218)
609.67822

>  <Cat> (218)
S1397

>  <Name> (218)
Rocuronium bromide

>  <Synonyms> (218)
Zemuron, Esmeron

>  <Target> (218)
AChR

>  <Form> (218)
Bromide

>  <CAS> (218)
119302-91-9

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

$$$$
Tenofovir(PMPA).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (219)
254

>  <Formula> (219)
C9H14N5O4P

>  <MolWeight> (219)
287.212321

>  <Cat> (219)
S1401

>  <Name> (219)
Tenofovir (Viread)

>  <Synonyms> (219)
Viread

>  <Target> (219)
Reverse Transcriptase

>  <Form> (219)
Free Base

>  <CAS> (219)
147127-20-6

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

$$$$
S1130.cdx
csChFnd80/07292114262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (220)
255

>  <Formula> (220)
C20H19BrN4O3

>  <MolWeight> (220)
443.29386

>  <Cat> (220)
S1130

>  <Name> (220)
YM155 (Sepantronium Bromide)

>  <Synonyms> (220)
N/A

>  <Target> (220)
Survivin

>  <Form> (220)
Bromide

>  <CAS> (220)
781661-94-7

>  <URL> (220)
http://www.selleckchem.com/products/YM155.html

$$$$
Tigecycline.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (221)
256

>  <Formula> (221)
C29H39N5O8

>  <MolWeight> (221)
585.64866

>  <Cat> (221)
S1403

>  <Name> (221)
Tigecycline

>  <Synonyms> (221)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (221)
Antifection

>  <Form> (221)
Free Base

>  <CAS> (221)
220620-09-7

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

$$$$
Vecuronium Bromide.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (222)
258

>  <Formula> (222)
C34H57BrN2O4

>  <MolWeight> (222)
637.73138

>  <Cat> (222)
S1405

>  <Name> (222)
Vecuronium Bromide

>  <Synonyms> (222)
Norcuron, Org NC 45

>  <Target> (222)
AChR

>  <Form> (222)
Bromide

>  <CAS> (222)
50700-72-6

>  <URL> (222)
http://www.selleckchem.com/products/Vecuronium-Bromide.html#

$$$$
bimatoprost.cdx
csChFnd80/07292114262D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (223)
259

>  <Formula> (223)
C25H37NO4

>  <MolWeight> (223)
415.56558

>  <Cat> (223)
S1407

>  <Name> (223)
Bimatoprost

>  <Synonyms> (223)
Lumigan

>  <Target> (223)
Immunology & Inflammation related

>  <Form> (223)
Free Base

>  <CAS> (223)
155206-00-1

>  <URL> (223)
http://www.selleckchem.com/products/Bimatoprost.html

$$$$
Linezolid.cdx
csChFnd80/07292114262D

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  3  4  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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 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> (224)
260

>  <Formula> (224)
C16H20FN3O4

>  <MolWeight> (224)
337.3461032

>  <Cat> (224)
S1408

>  <Name> (224)
Linezolid (Zyvox)

>  <Synonyms> (224)
Zyvoxid, Zyvoxam

>  <Target> (224)
Antifection

>  <Form> (224)
Free Base

>  <CAS> (224)
165800-03-3

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

$$$$
Alfuzosin HCl.cdx
csChFnd80/07292114262D

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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
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 21 24  2  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
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (225)
261

>  <Formula> (225)
C19H28ClN5O4

>  <MolWeight> (225)
425.90972

>  <Cat> (225)
S1409

>  <Name> (225)
Alfuzosin hydrochloride (Uroxatral)

>  <Synonyms> (225)
Uroxatral

>  <Target> (225)
Adrenergic Receptor

>  <Form> (225)
Hydrochloride

>  <CAS> (225)
81403-68-1

>  <URL> (225)
http://www.selleckchem.com/products/Alfuzosin-hydrochloride.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/07292114262D

 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 C   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 C   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
    7.2788    1.4000    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
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    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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  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (226)
263

>  <Formula> (226)
C5H10ClNO3

>  <MolWeight> (226)
167.5908

>  <Cat> (226)
S2553

>  <Name> (226)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (226)
Levulan, ALA

>  <Target> (226)
Others

>  <Form> (226)
Hydrochloride

>  <CAS> (226)
1297222

>  <URL> (226)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/07292114262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   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
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  4  5  1  0  0  0  0
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  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (227)
264

>  <Formula> (227)
C11H14ClNO3

>  <MolWeight> (227)
243.68676

>  <Cat> (227)
S1422

>  <Name> (227)
Droxinostat

>  <Synonyms> (227)
N/A

>  <Target> (227)
HDAC 

>  <Form> (227)
Free Base

>  <CAS> (227)
99873-43-5

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

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/07292114262D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  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
 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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (228)
265

>  <Formula> (228)
C24H35Cl2N3O4

>  <MolWeight> (228)
500.4584

>  <Cat> (228)
S1425

>  <Name> (228)
Ranolazine dihydrochloride

>  <Synonyms> (228)
RS 43285-193, RS-43285, Ranexa, renolazine 

>  <Target> (228)
Calcium Channel

>  <Form> (228)
Dihydrochloride

>  <CAS> (228)
95635-56-6

>  <URL> (228)
http://www.selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Repaglinide.cdx
csChFnd80/07292114262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2549    8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5402    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (229)
266

>  <Formula> (229)
C27H36N2O4

>  <MolWeight> (229)
452.58574

>  <Cat> (229)
S1426

>  <Name> (229)
Repaglinide

>  <Synonyms> (229)
Prandin, GlucoNorm, NovoNorm

>  <Target> (229)
Potassium Channel

>  <Form> (229)
Free Base

>  <CAS> (229)
135062-02-1

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

$$$$
Rolipram.cdx
csChFnd80/07292114262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 12 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (230)
267

>  <Formula> (230)
C16H21NO3

>  <MolWeight> (230)
275.34284

>  <Cat> (230)
S1430

>  <Name> (230)
Rolipram

>  <Synonyms> (230)
N/A

>  <Target> (230)
PDE

>  <Form> (230)
Free Base

>  <CAS> (230)
61413-54-5

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

$$$$
Sildenafil citrate.cdx
csChFnd80/07292114262D

 46 48  0  0  0  0  0  0  0  0999 V2000
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
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 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (231)
269

>  <Formula> (231)
C28H38N6O11S

>  <MolWeight> (231)
666.69992

>  <Cat> (231)
S1431

>  <Name> (231)
Sildenafil citrate

>  <Synonyms> (231)
Viagra, Revatio 

>  <Target> (231)
PDE

>  <Form> (231)
Citrate

>  <CAS> (231)
171599-83-0

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

$$$$

csChFnd80/07292114262D

 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
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
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 10 11  1  0  0  0  0
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 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 27  2  0  0  0  0
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M  END
>  <Mol_ID> (232)
270

>  <Formula> (232)
C18H27N3O6S

>  <MolWeight> (232)
413.48848

>  <Cat> (232)
S1432

>  <Name> (232)
Sumatriptan succinate

>  <Synonyms> (232)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (232)
5-HT Receptor

>  <Form> (232)
Succinate

>  <CAS> (232)
103628-48-4

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

$$$$
Tianeptine sodium salt.cdx
csChFnd80/07292114262D

 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
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   10.2998    8.7572    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  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
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 10 11  1  0  0  0  0
 11  5  2  0  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  2  1  0  0  0  0
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 19 20  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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 26 28  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <Mol_ID> (233)
271

>  <Formula> (233)
C21H24ClN2NaO4S

>  <MolWeight> (233)
458.93403

>  <Cat> (233)
S1436

>  <Name> (233)
Tianeptine sodium

>  <Synonyms> (233)
Stablon, Coaxil, Tatinol

>  <Target> (233)
5-HT Receptor

>  <Form> (233)
Sodium Salt

>  <CAS> (233)
30123-17-2

>  <URL> (233)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

$$$$
Topiramate.cdx
csChFnd80/07292114262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  3  8  1  1  0  0  0
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  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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> (234)
272

>  <Formula> (234)
C12H21NO8S

>  <MolWeight> (234)
339.36204

>  <Cat> (234)
S1438

>  <Name> (234)
Topiramate

>  <Synonyms> (234)
Topamax

>  <Target> (234)
Carbonic Anhydrase

>  <Form> (234)
Free Base

>  <CAS> (234)
97240-79-4

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

$$$$
Tranilast.cdx
csChFnd80/07292114262D

 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
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    6.3073    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   12.6122    6.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    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
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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  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
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 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> (235)
273

>  <Formula> (235)
C18H17NO5

>  <MolWeight> (235)
327.33128

>  <Cat> (235)
S1439

>  <Name> (235)
Tranilast (SB 252218)

>  <Synonyms> (235)
Rizaben, MK 341, Tranpro

>  <Target> (235)
Immunology & Inflammation related

>  <Form> (235)
Free Base

>  <CAS> (235)
53902-12-8
53902-12-8

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

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/07292114262D

 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
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    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
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    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
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (236)
274

>  <Formula> (236)
C17H28ClNO2

>  <MolWeight> (236)
313.86272

>  <Cat> (236)
S1441

>  <Name> (236)
Venlafaxine HCl

>  <Synonyms> (236)
Effexor, Efexor 

>  <Target> (236)
5-HT Receptor

>  <Form> (236)
Hydrochloride

>  <CAS> (236)
99300-78-4

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

$$$$
Voriconazole.cdx
csChFnd80/07292114262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (237)
275

>  <Formula> (237)
C16H14F3N5O

>  <MolWeight> (237)
349.3104696

>  <Cat> (237)
S1442

>  <Name> (237)
Voriconazole

>  <Synonyms> (237)
Vfend

>  <Target> (237)
P450

>  <Form> (237)
Free Base

>  <CAS> (237)
137234-62-9

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

$$$$
Zileuton.cdx
csChFnd80/07292114262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (238)
276

>  <Formula> (238)
C11H12N2O2S

>  <MolWeight> (238)
236.29018

>  <Cat> (238)
S1443

>  <Name> (238)
Zileuton

>  <Synonyms> (238)
ZYFLO

>  <Target> (238)
Lipoxygenase

>  <Form> (238)
Free Base

>  <CAS> (238)
111406-87-2

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

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/07292114262D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (239)
277

>  <Formula> (239)
C21H22Cl2N4OS

>  <MolWeight> (239)
449.39658

>  <Cat> (239)
S1444

>  <Name> (239)
Ziprasidone hydrochloride

>  <Synonyms> (239)
Geodon, Zeldox

>  <Target> (239)
5-HT Receptor,Dopamine Receptor

>  <Form> (239)
Hydrochloride

>  <CAS> (239)
122883-93-6

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

$$$$
Zonisamide.cdx
csChFnd80/07292114262D

 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
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    3.4004    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  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
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (240)
278

>  <Formula> (240)
C8H8N2O3S

>  <MolWeight> (240)
212.22572

>  <Cat> (240)
S1445

>  <Name> (240)
Zonisamide

>  <Synonyms> (240)
Zonegran

>  <Target> (240)
Sodium Channel

>  <Form> (240)
Free Base

>  <CAS> (240)
68291-97-4

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/07292114262D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (241)
279

>  <Formula> (241)
C31H31ClFN7O2

>  <MolWeight> (241)
588.0749432

>  <Cat> (241)
S1451

>  <Name> (241)
Aurora A Inhibitor I

>  <Synonyms> (241)
N/A

>  <Target> (241)
Aurora Kinase

>  <Form> (241)
Free Base

>  <CAS> (241)
1158838-45-9

>  <URL> (241)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/07292114262D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (242)
280

>  <Formula> (242)
C30H33ClN4O2

>  <MolWeight> (242)
517.06162

>  <Cat> (242)
S1452

>  <Name> (242)
Ispinesib (SB-715992)

>  <Synonyms> (242)
N/A 

>  <Target> (242)
Kinesin

>  <Form> (242)
Free Base

>  <CAS> (242)
336113-53-2

>  <URL> (242)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
Tipifarnib.cdx
csChFnd80/07292114262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0571    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4819    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2695    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2368    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
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 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 15 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (243)
281

>  <Formula> (243)
C27H22Cl2N4O

>  <MolWeight> (243)
489.39578

>  <Cat> (243)
S1453

>  <Name> (243)
Tipifarnib (Zarnestra)

>  <Synonyms> (243)
R115777

>  <Target> (243)
Farnesyltransferase, Ras

>  <Form> (243)
Free Base

>  <CAS> (243)
192185-72-1

>  <URL> (243)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

$$$$
PHA-6806320.cdx
csChFnd80/07292114262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.5914   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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398493-79-3

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186497-07-4

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M  END
>  <Mol_ID> (248)
287

>  <Formula> (248)
C19H16N2O5

>  <MolWeight> (248)
352.34074

>  <Cat> (248)
S1007

>  <Name> (248)
Roxadustat (FG-4592)

>  <Synonyms> (248)
N/A 

>  <Target> (248)
HIF

>  <Form> (248)
Free Base

>  <CAS> (248)
808118-40-3

>  <URL> (248)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Calcitriol .cdx
csChFnd80/07292114262D

 31 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (249)
288

>  <Formula> (249)
C27H44O3

>  <MolWeight> (249)
416.63646

>  <Cat> (249)
S1466

>  <Name> (249)
Calcitriol (Rocaltrol)

>  <Synonyms> (249)
Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol 

>  <Target> (249)
Others

>  <Form> (249)
Free Base

>  <CAS> (249)
32222-06-3

>  <URL> (249)
http://www.selleckchem.com/products/Calcitriol-(Rocaltrol).html

$$$$
Doxercalciferol.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (250)
289

>  <Formula> (250)
C28H44O2

>  <MolWeight> (250)
412.64776

>  <Cat> (250)
S1467

>  <Name> (250)
Doxercalciferol (Hectorol)

>  <Synonyms> (250)
Hectorol

>  <Target> (250)
Vitamin

>  <Form> (250)
Free Base

>  <CAS> (250)
54573-75-0

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

$$$$
Alfacalcidol.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (251)
290

>  <Formula> (251)
C27H44O2

>  <MolWeight> (251)
400.63706

>  <Cat> (251)
S1468

>  <Name> (251)
Alfacalcidol

>  <Synonyms> (251)
Alpha D3, Etalpha

>  <Target> (251)
Vitamin

>  <Form> (251)
Free Base

>  <CAS> (251)
41294-56-8

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

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/07292114262D

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Topoisomerase

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186826-86-8

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NSC 702827

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VEGFR, PDGFR , FGFR 

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Free Base

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252916-29-3

>  <URL> (253)
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GSK429286A

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N/A

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ROCK 

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Free Base

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864082-47-3

>  <URL> (254)
http://www.selleckchem.com/products/GSK429286A.html

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MEK 

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1236699-92-5

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356559-20-1

>  <URL> (256)
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M  END
>  <Mol_ID> (257)
298

>  <Formula> (257)
C25H35NO4S

>  <MolWeight> (257)
445.6147

>  <Cat> (257)
S1480

>  <Name> (257)
Lomibuvir (VX-222, VCH-222)

>  <Synonyms> (257)
N/A

>  <Target> (257)
HCV Protease

>  <Form> (257)
Free Base

>  <CAS> (257)
1026785-55-6

>  <URL> (257)
http://www.selleckchem.com/products/VX-222.html

$$$$
LY-335979.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (258)
299

>  <Formula> (258)
C32H34Cl3F2N3O2

>  <MolWeight> (258)
636.9870664

>  <Cat> (258)
S1481

>  <Name> (258)
LY335979 (Zosuquidar trihydrochloride)

>  <Synonyms> (258)
RS-33295-198

>  <Target> (258)
P-gp

>  <Form> (258)
Trihydrochlorid

>  <CAS> (258)
167465-36-3

>  <URL> (258)
http://www.selleckchem.com/products/LY335979.html

$$$$
Iloperidone.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (259)
301

>  <Formula> (259)
C24H27FN2O4

>  <MolWeight> (259)
426.4805832

>  <Cat> (259)
S1483

>  <Name> (259)
Iloperidone (Fanapt)

>  <Synonyms> (259)
Fanapta, Zomaril 

>  <Target> (259)
5-HT Receptor

>  <Form> (259)
Free Base

>  <CAS> (259)
133454-47-4

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

$$$$
MC-1568.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (260)
302

>  <Formula> (260)
C17H15FN2O3

>  <MolWeight> (260)
314.3110032

>  <Cat> (260)
S1484

>  <Name> (260)
MC1568

>  <Synonyms> (260)
N/A

>  <Target> (260)
HDAC 

>  <Form> (260)
Free Base

>  <CAS> (260)
852475-26-4

>  <URL> (260)
http://www.selleckchem.com/products/MC1568.html

$$$$
HMN-214.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (261)
303

>  <Formula> (261)
C22H20N2O5S

>  <MolWeight> (261)
424.4696

>  <Cat> (261)
S1485

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HMN-214

>  <Synonyms> (261)
N/A

>  <Target> (261)
PLK 

>  <Form> (261)
Free Base

>  <CAS> (261)
173529-46-9 

>  <URL> (261)
http://www.selleckchem.com/products/HMN-214.html

$$$$
AEE-788.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (262)
304

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C27H32N6

>  <MolWeight> (262)
440.58318

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S1486

>  <Name> (262)
AEE788 (NVP-AEE788)

>  <Synonyms> (262)
N/A 

>  <Target> (262)
EGFR, Flt, VEGFR, HER2

>  <Form> (262)
Free Base

>  <CAS> (262)
497839-62-0

>  <URL> (262)
http://www.selleckchem.com/products/AEE788.html

$$$$
PHA-793887.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (263)
305

>  <Formula> (263)
C19H31N5O2

>  <MolWeight> (263)
361.48174

>  <Cat> (263)
S1487

>  <Name> (263)
PHA-793887

>  <Synonyms> (263)
N/A

>  <Target> (263)
CDK

>  <Form> (263)
Free Base

>  <CAS> (263)
718630-59-2

>  <URL> (263)
http://www.selleckchem.com/products/PHA-793887.html

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (264)
306

>  <Formula> (264)
C17H26ClN3O2S

>  <MolWeight> (264)
371.92524

>  <Cat> (264)
S1488

>  <Name> (264)
Naratriptan HCl

>  <Synonyms> (264)
Amerge, Naramig

>  <Target> (264)
5-HT Receptor

>  <Form> (264)
Hydrochloride

>  <CAS> (264)
143388-64-1

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

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (265)
307

>  <Formula> (265)
C14H16ClN3O4S2

>  <MolWeight> (265)
389.87754

>  <Cat> (265)
S1489

>  <Name> (265)
PIK-93

>  <Synonyms> (265)
N/A

>  <Target> (265)
PI3K, VEGFR

>  <Form> (265)
Free Base

>  <CAS> (265)
593960-11-3

>  <URL> (265)
http://www.selleckchem.com/products/PIK-93.html

$$$$
AP24534.cdx
csChFnd80/07292114262D

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    2.4249    9.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    9.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    6.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    5.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    4.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    3.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    5.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    4.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052    3.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412    4.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5052    4.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9347    2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2426    3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8131    5.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4444    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7314    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1610    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3990    0.9030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6066    3.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5425    4.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9113    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8505    5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4209    6.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0522    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1130    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3569    7.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (266)
308

>  <Formula> (266)
C29H27F3N6O

>  <MolWeight> (266)
532.5594896

>  <Cat> (266)
S1490

>  <Name> (266)
Ponatinib (AP24534)

>  <Synonyms> (266)
N/A 

>  <Target> (266)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (266)
Free Base

>  <CAS> (266)
943319-70-8

>  <URL> (266)
http://www.selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/07292114262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0611    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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> (267)
309

>  <Formula> (267)
C10H12FN5O4

>  <MolWeight> (267)
285.2317832

>  <Cat> (267)
S1491

>  <Name> (267)
Fludarabine (Fludara)

>  <Synonyms> (267)
F-ara-A, NSC 118218 

>  <Target> (267)
STAT, DNA/RNA Synthesis

>  <Form> (267)
Free Base

>  <CAS> (267)
21679-14-1

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

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/07292114262D

 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
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    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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   10.3118    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> (268)
310

>  <Formula> (268)
C22H29FO5

>  <MolWeight> (268)
392.4610632

>  <Cat> (268)
S1500

>  <Name> (268)
Betamethasone (Celestone)

>  <Synonyms> (268)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (268)
Glucocorticoid Receptor

>  <Form> (268)
Free Base

>  <CAS> (268)
378-44-9

>  <URL> (268)
http://www.selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/07292114262D

 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
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    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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 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> (269)
311

>  <Formula> (269)
C23H31NO7

>  <MolWeight> (269)
433.49474

>  <Cat> (269)
S1501

>  <Name> (269)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (269)
CellCept, RS 61443, TM-MMF

>  <Target> (269)
Dehydrogenase

>  <Form> (269)
Free Base

>  <CAS> (269)
128794-94-5

>  <URL> (269)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/07292114262D

 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
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>  <Mol_ID> (270)
312

>  <Formula> (270)
C10H14N4O4

>  <MolWeight> (270)
254.24256

>  <Cat> (270)
S1504

>  <Name> (270)
Dyphylline (Dilor)

>  <Synonyms> (270)
Neothylline, Lufyllin, diprophylline

>  <Target> (270)
PDE

>  <Form> (270)
Free Base

>  <CAS> (270)
479-18-5

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

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (271)
313

>  <Formula> (271)
C13H17N5O8S2

>  <MolWeight> (271)
435.43278

>  <Cat> (271)
S1505

>  <Name> (271)
Aztreonam (Azactam, Cayston)

>  <Synonyms> (271)
Monobactam, SQ 26776, Squibb 26776 

>  <Target> (271)
Antifection

>  <Form> (271)
Free Base

>  <CAS> (271)
78110-38-0

>  <URL> (271)
http://www.selleckchem.com/products/Aztreonam(Azactam).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (272)
314

>  <Formula> (272)
C22H19N3O4

>  <MolWeight> (272)
389.40396

>  <Cat> (272)
S1512

>  <Name> (272)
Tadalafil (Cialis)

>  <Synonyms> (272)
IC 351

>  <Target> (272)
PDE

>  <Form> (272)
Free Base

>  <CAS> (272)
171596-29-5

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

$$$$
SB 939.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (273)
316

>  <Formula> (273)
C20H30N4O2

>  <MolWeight> (273)
358.4778

>  <Cat> (273)
S1515

>  <Name> (273)
SB939 (Pracinostat)

>  <Synonyms> (273)
N/A 

>  <Target> (273)
HDAC

>  <Form> (273)
Free Base

>  <CAS> (273)
929016-96-6

>  <URL> (273)
http://www.selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/07292114262D

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Flt

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950769-58-1

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http://www.selleckchem.com/products/AC-220.html

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N/A

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Proton Pump

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Free Base

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13463-41-7

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

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>  <Target> (280)
PARP

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Free Base

>  <CAS> (280)
934162-61-5

>  <URL> (280)
http://www.selleckchem.com/products/A-966492.html

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Aurora Kinase

>  <Form> (281)
Free Base

>  <CAS> (281)
422513-13-1

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

$$$$
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MEK 

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Free Base

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1094614-84-2

>  <URL> (282)
http://www.selleckchem.com/products/BIX-02188.html

$$$$
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csChFnd80/07292114262D

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Darifenacin HBr

>  <Synonyms> (283)
N/A 

>  <Target> (283)
AChR

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HBr

>  <CAS> (283)
133099-07-7

>  <URL> (283)
http://www.selleckchem.com/products/darifenacin-hydrobromide.html

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2-Thiouracil.cdx
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Free Base

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141-90-2

>  <URL> (284)
http://www.selleckchem.com/products/2-thiouracil.html

$$$$
AZD7762.cdx
csChFnd80/07292114262D

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Chk

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>  <CAS> (285)
860352-01-8

>  <URL> (285)
http://www.selleckchem.com/products/AZD7762.html

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csChFnd80/07292114262D

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841290-80-0

>  <URL> (286)
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DMXAA.cdx
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 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (287)
332

>  <Formula> (287)
C17H14O4

>  <MolWeight> (287)
282.29066

>  <Cat> (287)
S1537

>  <Name> (287)
DMXAA (Vadimezan)

>  <Synonyms> (287)
AS-1404, 5,6-MeXAA, NSC-640488, Vadimezan 

>  <Target> (287)
VDA

>  <Form> (287)
Free Base

>  <CAS> (287)
117570-53-3

>  <URL> (287)
http://www.selleckchem.com/products/DMXAA(ASA404).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/07292114262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 18  1  1  1  0  0  0
 20 24  1  1  0  0  0
 22 25  1  1  0  0  0
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 23 27  1  6  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (288)
334

>  <Formula> (288)
C21H25ClO6

>  <MolWeight> (288)
408.8726

>  <Cat> (288)
S1548

>  <Name> (288)
Dapagliflozin

>  <Synonyms> (288)
BMS-512148

>  <Target> (288)
SGLT 

>  <Form> (288)
Free Base

>  <CAS> (288)
461432-26-8

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

$$$$
Pimobendan.cdx
csChFnd80/07292114262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.2903    3.2685    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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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  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
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 14 24  2  0  0  0  0
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M  END
>  <Mol_ID> (289)
335

>  <Formula> (289)
C19H18N4O2

>  <MolWeight> (289)
334.37182

>  <Cat> (289)
S1550

>  <Name> (289)
Pimobendan (Vetmedin)

>  <Synonyms> (289)
Acardi, pimobendane

>  <Target> (289)
PDE

>  <Form> (289)
Free Base

>  <CAS> (289)
74150-27-9

>  <URL> (289)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/07292114262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (290)
337

>  <Formula> (290)
C22H25Cl2N3O

>  <MolWeight> (290)
418.3594

>  <Cat> (290)
S2552

>  <Name> (290)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (290)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (290)
Histamine Receptor

>  <Form> (290)
Hydrochloride

>  <CAS> (290)
79307-93-0

>  <URL> (290)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
Clarithromycin.cdx
csChFnd80/07292114262D

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

>  <Synonyms> (291)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

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P450

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Free Base

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81103-11-9

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

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339

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C25H31N5O4

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AZD8055

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N/A 

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mTOR

>  <Form> (292)
Free Base

>  <CAS> (292)
1009298-09-2

>  <URL> (292)
http://www.selleckchem.com/products/AZD8055.html

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EX527.cdx
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>  <MolWeight> (293)
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Sirtuin

>  <Form> (293)
Free Base

>  <CAS> (293)
49843-98-3

>  <URL> (293)
http://www.selleckchem.com/products/EX-527.html

$$$$
PHT-427.cdx
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PHT-427

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N/A 

>  <Target> (294)
Akt, PDK-1

>  <Form> (294)
Free Base

>  <CAS> (294)
1191951-57-1

>  <URL> (294)
http://www.selleckchem.com/products/PHT-427.html

$$$$
Ampicillin sodium.cdx
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>  <MolWeight> (295)
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>  <Cat> (295)
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>  <Name> (295)
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>  <Synonyms> (295)
N/A 

>  <Target> (295)
Antifection

>  <Form> (295)
Sodium

>  <CAS> (295)
69-52-3

>  <URL> (295)
http://www.selleckchem.com/products/ampicillin-sodium.html

$$$$
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>  <Form> (296)
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>  <CAS> (296)
286370-15-8

>  <URL> (296)
http://www.selleckchem.com/products/KRN-633.html

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N/A

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Akt, S6 kinase

>  <Form> (297)
Free Base

>  <CAS> (297)
857531-00-1

>  <URL> (297)
http://www.selleckchem.com/products/AT7867.html

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c-Met

>  <Form> (298)
Free Base

>  <CAS> (298)
1025720-94-8

>  <URL> (298)
http://www.selleckchem.com/products/BMS-777607.html

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CFTR

>  <Form> (299)
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>  <CAS> (299)
936727-05-8

>  <URL> (299)
http://www.selleckchem.com/products/VX-809.html

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347

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C13H11N3O4

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Pomalidomide

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CC-4047

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TNF-alpha, COX

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Free Base

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19171-19-8

>  <URL> (300)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
PD318088.cdx
csChFnd80/07292114262D

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348

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C16H13BrF3IN2O4

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S1568

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PD318088

>  <Synonyms> (301)
N/A

>  <Target> (301)
MEK 

>  <Form> (301)
Free Base

>  <CAS> (301)
391210-00-7 

>  <URL> (301)
http://www.selleckchem.com/products/PD318088.html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/07292114262D

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349

>  <Formula> (302)
C21H21NO2S

>  <MolWeight> (302)
351.46194

>  <Cat> (302)
S1569

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Tazarotene (Avage)

>  <Synonyms> (302)
Tazorac, Avage, Zora

>  <Target> (302)
Retinoid Receptor

>  <Form> (302)
Free Base

>  <CAS> (302)
118292-40-3

>  <URL> (302)
http://www.selleckchem.com/products/Tazarotene(Avage).html

$$$$
KU-60019.cdx
csChFnd80/07292114262D

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350

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C30H33N3O5S

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KU-60019

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N/A

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ATM 

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Free Base

>  <CAS> (303)
925701-49-1

>  <URL> (303)
http://www.selleckchem.com/products/KU-60019.html

$$$$
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csChFnd80/07292114262D

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M  END
>  <Mol_ID> (304)
351

>  <Formula> (304)
C22H33ClN6

>  <MolWeight> (304)
416.99062

>  <Cat> (304)
S1572

>  <Name> (304)
BS-181 HCl

>  <Synonyms> (304)
N/A

>  <Target> (304)
CDK 

>  <Form> (304)
Hydrochloride

>  <CAS> (304)
1397219-81-6

>  <URL> (304)
http://www.selleckchem.com/products/BS-181.html

$$$$
Fasudil HCl.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (305)
352

>  <Formula> (305)
C14H18ClN3O2S

>  <MolWeight> (305)
327.82962

>  <Cat> (305)
S1573

>  <Name> (305)
Fasudil HCl (HA-1077)

>  <Synonyms> (305)
AT-877 

>  <Target> (305)
ROCK

>  <Form> (305)
Hydrochloride

>  <CAS> (305)
105628-07-7

>  <URL> (305)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (306)
353

>  <Formula> (306)
C31H37N5O3

>  <MolWeight> (306)
527.65718

>  <Cat> (306)
S1574

>  <Name> (306)
BIRB 796 (Doramapimod)

>  <Synonyms> (306)
N/A

>  <Target> (306)
p38 MAPK

>  <Form> (306)
Free Base

>  <CAS> (306)
285983-48-4

>  <URL> (306)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/07292114262D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (307)
354

>  <Formula> (307)
C26H21N3O2S

>  <MolWeight> (307)
439.52884

>  <Cat> (307)
S1577

>  <Name> (307)
Tie2 kinase inhibitor

>  <Synonyms> (307)
N/A

>  <Target> (307)
Tie-2

>  <Form> (307)
Free Base

>  <CAS> (307)
948557-43-5

>  <URL> (307)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Candesartan.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (308)
355

>  <Formula> (308)
C24H20N6O3

>  <MolWeight> (308)
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>  <Cat> (308)
S1578

>  <Name> (308)
Candesartan (Atacand)

>  <Synonyms> (308)
Atacand, Blopress, Amias, Ratacand

>  <Target> (308)
RAAS

>  <Form> (308)
Free Base

>  <CAS> (308)
139481-59-7

>  <URL> (308)
http://www.selleckchem.com/products/Candesartan(Atacand).html

$$$$
Altrenogest.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (309)
356

>  <Formula> (309)
C21H26O2

>  <MolWeight> (309)
310.42994

>  <Cat> (309)
S3167

>  <Name> (309)
Altrenogest

>  <Synonyms> (309)
N/A 

>  <Target> (309)
Estrogen/progestogen Receptor

>  <Form> (309)
Free Base

>  <CAS> (309)
850-52-2

>  <URL> (309)
http://www.selleckchem.com/products/altrenogest.html

$$$$
Apixaban.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (310)
357

>  <Formula> (310)
C25H25N5O4

>  <MolWeight> (310)
459.4971

>  <Cat> (310)
S1593

>  <Name> (310)
Apixaban

>  <Synonyms> (310)
N/A

>  <Target> (310)
Factor Xa 

>  <Form> (310)
Free Base

>  <CAS> (310)
503612-47-3

>  <URL> (310)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (311)
358

>  <Formula> (311)
C19H27N3O4

>  <MolWeight> (311)
361.43538

>  <Cat> (311)
S1594

>  <Name> (311)
Semagacestat (LY450139)

>  <Synonyms> (311)
LY-450139, LY450139

>  <Target> (311)
Gamma-secretase

>  <Form> (311)
Free Base

>  <CAS> (311)
425386-60-3

>  <URL> (311)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$
Reserpine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (312)
359

>  <Formula> (312)
C33H40N2O9

>  <MolWeight> (312)
608.6787

>  <Cat> (312)
S1601

>  <Name> (312)
Reserpine

>  <Synonyms> (312)
N/A

>  <Target> (312)
Others

>  <Form> (312)
Free Base

>  <CAS> (312)
50-55-5

>  <URL> (312)
http://www.selleckchem.com/products/Reserpine.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (313)
360

>  <Formula> (313)
C27H30Cl2F2N6O

>  <MolWeight> (313)
563.4695064

>  <Cat> (313)
S2686

>  <Name> (313)
NVP-BSK805 2HCl

>  <Synonyms> (313)
N/A

>  <Target> (313)
JAK

>  <Form> (313)
HCl

>  <CAS> (313)
1092499-93-8 (free base)

>  <URL> (313)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
Furosemide.cdx
csChFnd80/07292114262D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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 21  9  1  0  0  0  0
M  END
>  <Mol_ID> (314)
361

>  <Formula> (314)
C12H11ClN2O5S

>  <MolWeight> (314)
330.74414

>  <Cat> (314)
S1603

>  <Name> (314)
Furosemide (Lasix)

>  <Synonyms> (314)
Lasix, Frusemide

>  <Target> (314)
Sodium Channel

>  <Form> (314)
Free Base

>  <CAS> (314)
54-31-9

>  <URL> (314)
http://www.selleckchem.com/products/Furosemide(Lasix).html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/07292114262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
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  1  7  1  0  0  0  0
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 10 11  2  0  0  0  0
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  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
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 17 18  1  0  0  0  0
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 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (315)
362

>  <Formula> (315)
C14H13N5O5S2

>  <MolWeight> (315)
395.41352

>  <Cat> (315)
S1605

>  <Name> (315)
Cefdinir (Omnicef)

>  <Synonyms> (315)
FK-482, BMY-28488, PD 134393, CI-983 

>  <Target> (315)
Antifection

>  <Form> (315)
Free Base

>  <CAS> (315)
91832-40-5

>  <URL> (315)
http://www.selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/07292114262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (316)
363

>  <Formula> (316)
C22H17ClN2

>  <MolWeight> (316)
344.83678

>  <Cat> (316)
S1606

>  <Name> (316)
Clotrimazole (Canesten)

>  <Synonyms> (316)
Lotrimin, Mycelex, Canesten

>  <Target> (316)
Antifection

>  <Form> (316)
Free Base

>  <CAS> (316)
23593-75-1

>  <URL> (316)
http://www.selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/07292114262D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    5.6471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    5.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1169    2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438    2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4137    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9972    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  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> (317)
364

>  <Formula> (317)
C22H25N5O2

>  <MolWeight> (317)
391.4662

>  <Cat> (317)
S1607

>  <Name> (317)
Rizatriptan Benzoate (Maxalt)

>  <Synonyms> (317)
MK-462, Maxalt

>  <Target> (317)
NULL

>  <Form> (317)
Benzoate

>  <CAS> (317)
145202-66-0

>  <URL> (317)
http://www.selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/07292114262D

 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> (318)
365

>  <Formula> (318)
C9H13BrN2O2

>  <MolWeight> (318)
261.11572

>  <Cat> (318)
S1608

>  <Name> (318)
Pyridostigmine Bromide (Mestinon)

>  <Synonyms> (318)
N/A

>  <Target> (318)
AChR

>  <Form> (318)
Bromide

>  <CAS> (318)
101-26-8

>  <URL> (318)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/07292114262D

 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
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    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
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   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (319)
368

>  <Formula> (319)
C29H35NO2

>  <MolWeight> (319)
429.5937

>  <Cat> (319)
S2606

>  <Name> (319)
Mifepristone (Mifeprex)

>  <Synonyms> (319)
RU-486, Mifegyne 

>  <Target> (319)
Estrogen/progestogen Receptor

>  <Form> (319)
Free Base

>  <CAS> (319)
84371-65-3

>  <URL> (319)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/07292114262D

 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> (320)
369

>  <Formula> (320)
C8H5F3N2OS

>  <MolWeight> (320)
234.1983096

>  <Cat> (320)
S1614

>  <Name> (320)
Riluzole (Rilutek)

>  <Synonyms> (320)
PK-26124, RP-54274, Rilutek

>  <Target> (320)
Sodium Channel

>  <Form> (320)
Free Base

>  <CAS> (320)
1744-22-5

>  <URL> (320)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

$$$$
Artemether.cdx
csChFnd80/07292114262D

 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
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    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
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  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  2  1  0  0  0  0
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 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
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 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> (321)
370

>  <Formula> (321)
C16H26O5

>  <MolWeight> (321)
298.37464

>  <Cat> (321)
S2264

>  <Name> (321)
Artemether

>  <Synonyms> (321)
SM-224, CGP 56696

>  <Target> (321)
Antifection

>  <Form> (321)
Free Base

>  <CAS> (321)
71963-77-4

>  <URL> (321)
http://www.selleckchem.com/products/Artemether(SM-224).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/07292114262D

 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> (322)
371

>  <Formula> (322)
C11H12N4O3S

>  <MolWeight> (322)
280.30298

>  <Cat> (322)
S1618

>  <Name> (322)
Sulfameter (Bayrena)

>  <Synonyms> (322)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid 

>  <Target> (322)
DHFR

>  <Form> (322)
Free Base

>  <CAS> (322)
651-06-9

>  <URL> (322)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/07292114262D

 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> (323)
373

>  <Formula> (323)
C21H26O5

>  <MolWeight> (323)
358.42814

>  <Cat> (323)
S1622

>  <Name> (323)
Prednisone (Adasone)

>  <Synonyms> (323)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (323)
Glucocorticoid Receptor

>  <Form> (323)
Free Base

>  <CAS> (323)
19420

>  <URL> (323)
http://www.selleckchem.com/products/Prednisone.html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/07292114262D

 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> (324)
374

>  <Formula> (324)
C5H9NO3S

>  <MolWeight> (324)
163.19486

>  <Cat> (324)
S1623

>  <Name> (324)
Acetylcysteine

>  <Synonyms> (324)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (324)
AChR

>  <Form> (324)
Free Base

>  <CAS> (324)
616-91-1

>  <URL> (324)
http://www.selleckchem.com/products/Acetylcysteine.html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/07292114262D

 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> (325)
375

>  <Formula> (325)
C20H24O2

>  <MolWeight> (325)
296.40336

>  <Cat> (325)
S1625

>  <Name> (325)
Ethinyl Estradiol

>  <Synonyms> (325)
Ethynylestradiol

>  <Target> (325)
Estrogen/progestogen Receptor

>  <Form> (325)
Free Base

>  <CAS> (325)
57-63-6

>  <URL> (325)
http://www.selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
Naproxen sodium.cdx
csChFnd80/07292114262D

 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> (326)
376

>  <Formula> (326)
C14H13NaO3

>  <MolWeight> (326)
252.24099

>  <Cat> (326)
S1626

>  <Name> (326)
Naproxen Sodium

>  <Synonyms> (326)
Anaprox, Naprelan 

>  <Target> (326)
COX

>  <Form> (326)
Sodium Salt

>  <CAS> (326)
26159-34-2

>  <URL> (326)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/07292114262D

 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> (327)
377

>  <Formula> (327)
C12H9N3O5S

>  <MolWeight> (327)
307.28196

>  <Cat> (327)
S1627

>  <Name> (327)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (327)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (327)
Others

>  <Form> (327)
Free Base

>  <CAS> (327)
55981-09-4

>  <URL> (327)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/07292114262D

 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> (328)
378

>  <Formula> (328)
C24H31FO6

>  <MolWeight> (328)
434.4977432

>  <Cat> (328)
S1628

>  <Name> (328)
Triamcinolone Acetonide

>  <Synonyms> (328)
Azmacort

>  <Target> (328)
Glucocorticoid Receptor

>  <Form> (328)
Free Base

>  <CAS> (328)
76-25-5 

>  <URL> (328)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/07292114262D

 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> (329)
379

>  <Formula> (329)
C29H53NO5

>  <MolWeight> (329)
495.73482

>  <Cat> (329)
S1629

>  <Name> (329)
Orlistat (Alli, Xenical)

>  <Synonyms> (329)
Tetrahydrolipstatin

>  <Target> (329)
Lipase

>  <Form> (329)
Free Base

>  <CAS> (329)
96829-58-2

>  <URL> (329)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/07292114262D

 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> (330)
380

>  <Formula> (330)
C5H4N4O

>  <MolWeight> (330)
136.11146

>  <Cat> (330)
S1630

>  <Name> (330)
Allopurinol (Zyloprim)

>  <Synonyms> (330)
Aloprim

>  <Target> (330)
Others

>  <Form> (330)
Free Base

>  <CAS> (330)
315-30-0

>  <URL> (330)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/07292114262D

 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> (331)
381

>  <Formula> (331)
C5H4N4NaO+

>  <MolWeight> (331)
159.10123

>  <Cat> (331)
S1631

>  <Name> (331)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (331)
 Lopurin, Zyloprim, Aloprim

>  <Target> (331)
Others

>  <Form> (331)
Sodium Salt

>  <CAS> (331)
17795-21-0

>  <URL> (331)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/07292114262D

 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> (332)
382

>  <Formula> (332)
C31H33N3O6S

>  <MolWeight> (332)
575.67522

>  <Cat> (332)
S1633

>  <Name> (332)
Zafirlukast (Accolate)

>  <Synonyms> (332)
Accolate, Accoleit, Vanticon

>  <Target> (332)
LTR

>  <Form> (332)
Free Base

>  <CAS> (332)
107753-78-6

>  <URL> (332)
http://www.selleckchem.com/products/Zafirlukast(Accolate).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/07292114262D

 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> (333)
383

>  <Formula> (333)
C13H18O2

>  <MolWeight> (333)
206.28082

>  <Cat> (333)
S1638

>  <Name> (333)
Ibuprofen (Advil)

>  <Synonyms> (333)
Brufen, Nurofen, Motrin 

>  <Target> (333)
COX

>  <Form> (333)
Free Base

>  <CAS> (333)
15687-27-1

>  <URL> (333)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/07292114262D

 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> (334)
384

>  <Formula> (334)
C12H15N3O2S

>  <MolWeight> (334)
265.3314

>  <Cat> (334)
S1640

>  <Name> (334)
Albendazole (Albenza)

>  <Synonyms> (334)
Albenza, Eskazole, Zentel, Andazol 

>  <Target> (334)
Microtubule Associated

>  <Form> (334)
Free Base

>  <CAS> (334)
54965-21-8

>  <URL> (334)
http://www.selleckchem.com/products/Albendazole(Albenza).html

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/07292114262D

 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> (335)
385

>  <Formula> (335)
C7H6ClN3O4S2

>  <MolWeight> (335)
295.72324

>  <Cat> (335)
S1641

>  <Name> (335)
Chlorothiazide

>  <Synonyms> (335)
Diuril, Chlotride

>  <Target> (335)
Others

>  <Form> (335)
Free Base

>  <CAS> (335)
58-94-6

>  <URL> (335)
http://www.selleckchem.com/products/Chlorothiazide(Diuril).html

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/07292114262D

 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> (336)
386

>  <Formula> (336)
C24H40O4

>  <MolWeight> (336)
392.572

>  <Cat> (336)
S1643

>  <Name> (336)
Ursodiol (Actigal Urso)

>  <Synonyms> (336)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv 

>  <Target> (336)
Others

>  <Form> (336)
Free Base

>  <CAS> (336)
128-13-2

>  <URL> (336)
http://www.selleckchem.com/products/Ursodiol(Actigal).html

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/07292114262D

 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> (337)
387

>  <Formula> (337)
C6H6N4O4

>  <MolWeight> (337)
198.13624

>  <Cat> (337)
S1644

>  <Name> (337)
Nitrofurazone (Nitrofural)

>  <Synonyms> (337)
Nitrofural, Furacilin, ACTIN-N, Otofuran 

>  <Target> (337)
Antifection

>  <Form> (337)
Free Base

>  <CAS> (337)
59-87-0

>  <URL> (337)
http://www.selleckchem.com/products/Nitrofurazone(ACTIN-N).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/07292114262D

 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
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>  <Mol_ID> (338)
388

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Ketoprofen (Actron)

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Orudis, Oruvail 

>  <Target> (338)
COX

>  <Form> (338)
Free Base

>  <CAS> (338)
22071-15-4

>  <URL> (338)
http://www.selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Adenosine.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (339)
389

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C10H13N5O4

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267.24132

>  <Cat> (339)
S1647

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Adenosine (Adenocard)

>  <Synonyms> (339)
Adenocard

>  <Target> (339)
Others

>  <Form> (339)
Free Base

>  <CAS> (339)
58-61-7

>  <URL> (339)
http://www.selleckchem.com/products/Adenosine(Adenocard).html

$$$$
Artemisinin.cdx
csChFnd80/07292114262D

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390

>  <Formula> (340)
C15H22O5

>  <MolWeight> (340)
282.33218

>  <Cat> (340)
S1282

>  <Name> (340)
Artemisinin

>  <Synonyms> (340)
Qinghaosu

>  <Target> (340)
Antifection

>  <Form> (340)
Free Base

>  <CAS> (340)
63968-64-9

>  <URL> (340)
http://www.selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/07292114262D

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391

>  <Formula> (341)
C19H28O8

>  <MolWeight> (341)
384.42082

>  <Cat> (341)
S2265

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Artesunate

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N/A

>  <Target> (341)
STAT

>  <Form> (341)
Free Base

>  <CAS> (341)
88495-63-0

>  <URL> (341)
http://www.selleckchem.com/products/Artesunate.html

$$$$
AT101.cdx
csChFnd80/07292114262D

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392

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C32H34O10

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AT101

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>  <CAS> (342)
866541-93-7

>  <URL> (342)
http://www.selleckchem.com/products/at101.html

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/07292114262D

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    8.4446    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (343)
393

>  <Formula> (343)
C16H21N3O2

>  <MolWeight> (343)
287.35684

>  <Cat> (343)
S1649

>  <Name> (343)
Zolmitriptan (Zomig)

>  <Synonyms> (343)
Zomig, Zomigon, AscoTopand, Zomigoro 

>  <Target> (343)
5-HT Receptor

>  <Form> (343)
Free Base

>  <CAS> (343)
139264-17-8

>  <URL> (343)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/07292114262D

 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> (344)
394

>  <Formula> (344)
C10H14N2O5

>  <MolWeight> (344)
242.22856

>  <Cat> (344)
S1651

>  <Name> (344)
Telbivudine (Sebivo, Tyzeka)

>  <Synonyms> (344)
N/A

>  <Target> (344)
Reverse Transcriptase

>  <Form> (344)
Free Base

>  <CAS> (344)
3424-98-4

>  <URL> (344)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/07292114262D

 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> (345)
395

>  <Formula> (345)
C13H12O2

>  <MolWeight> (345)
200.23318

>  <Cat> (345)
S1652

>  <Name> (345)
Monobenzone (Benoquin)

>  <Synonyms> (345)
Benoquin

>  <Target> (345)
Tyrosinase

>  <Form> (345)
Free Base

>  <CAS> (345)
103-16-2

>  <URL> (345)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/07292114262D

 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> (346)
396

>  <Formula> (346)
C20H28O2

>  <MolWeight> (346)
300.43512

>  <Cat> (346)
S1653

>  <Name> (346)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (346)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (346)
Retinoid Receptor

>  <Form> (346)
Free Base

>  <CAS> (346)
302-79-4

>  <URL> (346)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/07292114262D

 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> (347)
397

>  <Formula> (347)
C19H20N2O2

>  <MolWeight> (347)
308.3743

>  <Cat> (347)
S1654

>  <Name> (347)
Phenylbutazone (Butazolidin, Butatron)

>  <Synonyms> (347)
Bute, Butazolidin, Butatron 

>  <Target> (347)
COX

>  <Form> (347)
Free Base

>  <CAS> (347)
50-33-9

>  <URL> (347)
http://www.selleckchem.com/products/Phenylbutazone(Butazolidin).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/07292114262D

 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> (348)
398

>  <Formula> (348)
C24H21F2NO3

>  <MolWeight> (348)
409.4252464

>  <Cat> (348)
S1655

>  <Name> (348)
Ezetimibe (Zetia)

>  <Synonyms> (348)
Zetia, Ezetrol

>  <Target> (348)
Others

>  <Form> (348)
Free Base

>  <CAS> (348)
163222-33-1

>  <URL> (348)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/07292114262D

 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> (349)
399

>  <Formula> (349)
C19H27N3O5S2

>  <MolWeight> (349)
441.56478

>  <Cat> (349)
S1658

>  <Name> (349)
Dofetilide (Tikosyn)

>  <Synonyms> (349)
Tikosyn, UK68798

>  <Target> (349)
Potassium Channel

>  <Form> (349)
Free Base

>  <CAS> (349)
115256-11-6

>  <URL> (349)
http://www.selleckchem.com/products/Dofetilide(Tikosyn).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/07292114262D

 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> (350)
401

>  <Formula> (350)
C18H22O2

>  <MolWeight> (350)
270.36608

>  <Cat> (350)
S1665

>  <Name> (350)
Estrone

>  <Synonyms> (350)
Oestrone

>  <Target> (350)
Estrogen/progestogen Receptor

>  <Form> (350)
Free Base

>  <CAS> (350)
53-16-7 

>  <URL> (350)
http://www.selleckchem.com/products/Estrone.html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/07292114262D

  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> (351)
402

>  <Formula> (351)
C4H4FN3O

>  <MolWeight> (351)
129.0924632

>  <Cat> (351)
S1666

>  <Name> (351)
Flucytosine (Ancobon)

>  <Synonyms> (351)
5-fluorocytosine, Ancotil

>  <Target> (351)
Antifection

>  <Form> (351)
Free Base

>  <CAS> (351)
2022-85-7

>  <URL> (351)
http://www.selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/07292114262D

  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> (352)
404

>  <Formula> (352)
C6H13NO2

>  <MolWeight> (352)
131.17292

>  <Cat> (352)
S1671

>  <Name> (352)
£¨6-£©¦Å-Aminocaproic acid 

>  <Synonyms> (352)
Amicar, ¦Å-amino caproic acid, ¦Å-Ahx, 6-aminohexanoic acid

>  <Target> (352)
Others

>  <Form> (352)
Free Base

>  <CAS> (352)
60-32-2

>  <URL> (352)
http://www.selleckchem.com/products/Aminocaproic-acid(Amicar).html

$$$$
Pregnenolone.cdx
csChFnd80/07292114262D

 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> (353)
405

>  <Formula> (353)
C21H32O2

>  <MolWeight> (353)
316.47758

>  <Cat> (353)
S1914

>  <Name> (353)
Pregnenolone

>  <Synonyms> (353)
N/A

>  <Target> (353)
Estrogen/progestogen Receptor

>  <Form> (353)
Free Base

>  <CAS> (353)
145-13-1

>  <URL> (353)
http://www.selleckchem.com/products/pregnenolone.html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/07292114262D

 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> (354)
409

>  <Formula> (354)
C10H20N2S4

>  <MolWeight> (354)
296.5392

>  <Cat> (354)
S1680

>  <Name> (354)
Disulfiram (Antabuse)

>  <Synonyms> (354)
Antabuse, Antabus

>  <Target> (354)
Dehydrogenase

>  <Form> (354)
Free Base

>  <CAS> (354)
97-77-8

>  <URL> (354)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/07292114262D

 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> (355)
410

>  <Formula> (355)
C7H7NO3

>  <MolWeight> (355)
153.13538

>  <Cat> (355)
S1681

>  <Name> (355)
Mesalamine (Lialda)

>  <Synonyms> (355)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (355)
I¦ÊB/IKK

>  <Form> (355)
Free Base

>  <CAS> (355)
89-57-6

>  <URL> (355)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/07292114262D

 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> (356)
411

>  <Formula> (356)
C20H30BrNO3

>  <MolWeight> (356)
412.3611

>  <Cat> (356)
S1683

>  <Name> (356)
Ipratropium bromide

>  <Synonyms> (356)
Atrovent, Apovent, Aerovent

>  <Target> (356)
AChR

>  <Form> (356)
Bromide

>  <CAS> (356)
22254-24-6

>  <URL> (356)
http://www.selleckchem.com/products/Ipratropium-bromide.html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/07292114262D

 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> (357)
412

>  <Formula> (357)
C28H37FO7

>  <MolWeight> (357)
504.5875832

>  <Cat> (357)
S1688

>  <Name> (357)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (357)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (357)
Glucocorticoid Receptor

>  <Form> (357)
Free Base

>  <CAS> (357)
5593-20-4

>  <URL> (357)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/07292114262D

 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> (358)
413

>  <Formula> (358)
C22H28O5

>  <MolWeight> (358)
372.45472

>  <Cat> (358)
S1689

>  <Name> (358)
Betapar (Meprednisone)

>  <Synonyms> (358)
Betanisona

>  <Target> (358)
Glucocorticoid Receptor

>  <Form> (358)
Free Base

>  <CAS> (358)
1247-42-3

>  <URL> (358)
http://www.selleckchem.com/products/Betapar(Meprednisone).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/07292114262D

 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
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    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
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    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> (359)
414

>  <Formula> (359)
C27H37FO6

>  <MolWeight> (359)
476.5774832

>  <Cat> (359)
S1690

>  <Name> (359)
Betamethasone valerate (Betnovate)

>  <Synonyms> (359)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (359)
Glucocorticoid Receptor

>  <Form> (359)
Free Base

>  <CAS> (359)
2152-44-5 

>  <URL> (359)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/07292114262D

 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> (360)
416

>  <Formula> (360)
C6H14O6S2

>  <MolWeight> (360)
246.30176

>  <Cat> (360)
S1692

>  <Name> (360)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (360)
Myleran, Busulfex

>  <Target> (360)
NULL

>  <Form> (360)
Free Base

>  <CAS> (360)
55-98-1

>  <URL> (360)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/07292114262D

 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> (361)
417

>  <Formula> (361)
C9H11F2N3O4

>  <MolWeight> (361)
263.1981464

>  <Cat> (361)
S1714

>  <Name> (361)
Gemcitabine (Gemzar)

>  <Synonyms> (361)
Gemzar

>  <Target> (361)
Autophagy,DNA/RNA Synthesis

>  <Form> (361)
Free Base

>  <CAS> (361)
95058-81-4 

>  <URL> (361)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/07292114262D

 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> (362)
418

>  <Formula> (362)
C15H12N2O

>  <MolWeight> (362)
236.26858

>  <Cat> (362)
S1693

>  <Name> (362)
Carbamazepine (Carbatrol)

>  <Synonyms> (362)
Equetro, Tegretol, Biston 

>  <Target> (362)
Autophagy,Sodium Channel

>  <Form> (362)
Free Base

>  <CAS> (362)
298-46-4

>  <URL> (362)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/07292114262D

 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> (363)
419

>  <Formula> (363)
C21H30O5

>  <MolWeight> (363)
362.4599

>  <Cat> (363)
S1696

>  <Name> (363)
Hydrocortisone (Cortisol)

>  <Synonyms> (363)
Cortisol

>  <Target> (363)
Glucocorticoid Receptor

>  <Form> (363)
Free Base

>  <CAS> (363)
50-23-7

>  <URL> (363)
http://www.selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/07292114262D

 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> (364)
420

>  <Formula> (364)
C24H32O6

>  <MolWeight> (364)
416.50728

>  <Cat> (364)
S1701

>  <Name> (364)
Desonide

>  <Synonyms> (364)
Locapred, Topifug, Tridesilon

>  <Target> (364)
Glucocorticoid Receptor

>  <Form> (364)
Free Base

>  <CAS> (364)
638-94-8

>  <URL> (364)
http://www.selleckchem.com/products/Desonide.html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/07292114262D

 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> (365)
421

>  <Formula> (365)
C10H12N4O3

>  <MolWeight> (365)
236.22728

>  <Cat> (365)
S1702

>  <Name> (365)
Didanosine (Videx)

>  <Synonyms> (365)
Videx EC 

>  <Target> (365)
NULL

>  <Form> (365)
Free Base

>  <CAS> (365)
69655-05-6

>  <URL> (365)
http://www.selleckchem.com/products/Didanosine(Videx).html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/07292114262D

 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> (366)
423

>  <Formula> (366)
C21H30O2

>  <MolWeight> (366)
314.4617

>  <Cat> (366)
S1705

>  <Name> (366)
Progesterone (Prometrium)

>  <Synonyms> (366)
Prometrium, Agolutin, Corlutin

>  <Target> (366)
Estrogen/progestogen Receptor

>  <Form> (366)
Free Base

>  <CAS> (366)
57-83-0

>  <URL> (366)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/07292114262D

 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> (367)
424

>  <Formula> (367)
C8H11N3O3S

>  <MolWeight> (367)
229.25624

>  <Cat> (367)
S1706

>  <Name> (367)
Lamivudine (Epivir)

>  <Synonyms> (367)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (367)
Reverse Transcriptase

>  <Form> (367)
Free Base

>  <CAS> (367)
134678-17-4

>  <URL> (367)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

$$$$
estradiol.cdx
csChFnd80/07292114262D

 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> (368)
425

>  <Formula> (368)
C18H24O2

>  <MolWeight> (368)
272.38196

>  <Cat> (368)
S1709

>  <Name> (368)
Estradiol

>  <Synonyms> (368)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol 

>  <Target> (368)
Estrogen/progestogen Receptor

>  <Form> (368)
Free Base

>  <CAS> (368)
50-28-2

>  <URL> (368)
http://www.selleckchem.com/products/Estradiol.html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/07292114262D

 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> (369)
426

>  <Formula> (369)
C21H15N3O4

>  <MolWeight> (369)
373.3615

>  <Cat> (369)
S1712

>  <Name> (369)
Deferasirox (Exjade)

>  <Synonyms> (369)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (369)
P450 (e.g. CYP17)

>  <Form> (369)
Free Base

>  <CAS> (369)
201530-41-8

>  <URL> (369)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

$$$$
DCC-2036.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (370)
427

>  <Formula> (370)
C30H28FN7O3

>  <MolWeight> (370)
553.5868232

>  <Cat> (370)
S2634

>  <Name> (370)
DCC-2036 (Rebastinib)

>  <Synonyms> (370)
N/A 

>  <Target> (370)
Bcr-Abl

>  <Form> (370)
Free Base

>  <CAS> (370)
1020172-07-9

>  <URL> (370)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (371)
428

>  <Formula> (371)
C15H13N3O4S

>  <MolWeight> (371)
331.34642

>  <Cat> (371)
S1713

>  <Name> (371)
Piroxicam (Feldene)

>  <Synonyms> (371)
Roxam

>  <Target> (371)
COX 

>  <Form> (371)
Free Base

>  <CAS> (371)
36322-90-4

>  <URL> (371)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (372)
429

>  <Formula> (372)
C21H27N5O4S

>  <MolWeight> (372)
445.53518

>  <Cat> (372)
S1715

>  <Name> (372)
Glipizide (Glucotrol)

>  <Synonyms> (372)
Glucotrol XL 

>  <Target> (372)
Others

>  <Form> (372)
Free Base

>  <CAS> (372)
29094-61-9

>  <URL> (372)
http://www.selleckchem.com/products/Glipizide(Glucotrol).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/07292114262D

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 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (373)
431

>  <Formula> (373)
C20H32N5O8P

>  <MolWeight> (373)
501.470541

>  <Cat> (373)
S1718

>  <Name> (373)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (373)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (373)
Reverse Transcriptase

>  <Form> (373)
Free Base

>  <CAS> (373)
142340-99-6

>  <URL> (373)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (374)
433

>  <Formula> (374)
C9H7N7O2S

>  <MolWeight> (374)
277.26258

>  <Cat> (374)
S1721

>  <Name> (374)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (374)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (374)
Rho

>  <Form> (374)
Free Base

>  <CAS> (374)
446-86-6

>  <URL> (374)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/07292114262D

 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> (375)
434

>  <Formula> (375)
C19H16ClNO4

>  <MolWeight> (375)
357.78764

>  <Cat> (375)
S1723

>  <Name> (375)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (375)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (375)
COX

>  <Form> (375)
Free Base

>  <CAS> (375)
53-86-1

>  <URL> (375)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

$$$$
Levonorgestrel.cdx
csChFnd80/07292114262D

 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> (376)
435

>  <Formula> (376)
C21H28O2

>  <MolWeight> (376)
312.44582

>  <Cat> (376)
S1727

>  <Name> (376)
Levonorgestrel (Levonelle)

>  <Synonyms> (376)
Levonelle, D-Norgestrel, Levonova

>  <Target> (376)
Estrogen/progestogen Receptor

>  <Form> (376)
Free Base

>  <CAS> (376)
797-63-7

>  <URL> (376)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/07292114262D

 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> (377)
436

>  <Formula> (377)
C15H22O3

>  <MolWeight> (377)
250.33338

>  <Cat> (377)
S1729

>  <Name> (377)
Gemfibrozil (Lopid)

>  <Synonyms> (377)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (377)
PPAR

>  <Form> (377)
Free Base

>  <CAS> (377)
25812-30-0

>  <URL> (377)
http://www.selleckchem.com/products/Gemfibrozil(Lopid).html

$$$$
LOZOL (indapamide).cdx
csChFnd80/07292114262D

 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
    3.8714    0.9335    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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
  1  2  2  0  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
  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
  2 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  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> (378)
437

>  <Formula> (378)
C16H16ClN3O3S

>  <MolWeight> (378)
365.83454

>  <Cat> (378)
S1730

>  <Name> (378)
Indapamide (Lozol)

>  <Synonyms> (378)
Arifon, Fludex, Noranat, Veroxil, Tertensif

>  <Target> (378)
Others

>  <Form> (378)
Free Base

>  <CAS> (378)
26807-65-8

>  <URL> (378)
http://www.selleckchem.com/products/Indapamide(Lozol).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/07292114262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  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
    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  2  0  0  0  0  0  0  0  0  0
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    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.8903    0.0000 H   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
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    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
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  6  1  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  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
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  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> (379)
438

>  <Formula> (379)
C22H30O5

>  <MolWeight> (379)
374.4706

>  <Cat> (379)
S1733

>  <Name> (379)
Methylprednisolone

>  <Synonyms> (379)
Medrol, Solu-Medrol, Medrone

>  <Target> (379)
Glucocorticoid Receptor

>  <Form> (379)
Free Base

>  <CAS> (379)
83-43-2

>  <URL> (379)
http://www.selleckchem.com/products/Methylprednisolone.html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/07292114262D

 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
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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
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  1  2  1  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
  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> (380)
439

>  <Formula> (380)
C14H13N3O4S2

>  <MolWeight> (380)
351.40072

>  <Cat> (380)
S1734

>  <Name> (380)
Meloxicam (Mobic)

>  <Synonyms> (380)
Metacam, Parocin 

>  <Target> (380)
COX

>  <Form> (380)
Free Base

>  <CAS> (380)
71125-38-7

>  <URL> (380)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

$$$$
Mesna.cdx
csChFnd80/07292114262D

  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> (381)
440

>  <Formula> (381)
C2H5NaO3S2

>  <MolWeight> (381)
164.17907

>  <Cat> (381)
S1735

>  <Name> (381)
Mesna (Uromitexan, Mesnex)

>  <Synonyms> (381)
Uromitexan, Mesnex

>  <Target> (381)
Others

>  <Form> (381)
Sodium Salt

>  <CAS> (381)
19767-45-4

>  <URL> (381)
http://www.selleckchem.com/products/Mesna(Uromitexan).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/07292114262D

 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
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    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> (382)
441

>  <Formula> (382)
C11H15NO5

>  <MolWeight> (382)
241.2405

>  <Cat> (382)
S1736

>  <Name> (382)
Methocarbamol (Robaxin)

>  <Synonyms> (382)
Robaxin

>  <Target> (382)
Carbonic Anhydrase

>  <Form> (382)
Free Base

>  <CAS> (382)
532-03-6

>  <URL> (382)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/07292114262D

 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
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    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
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    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  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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 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
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 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
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 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> (383)
442

>  <Formula> (383)
C33H30N4O2

>  <MolWeight> (383)
514.6169

>  <Cat> (383)
S1738

>  <Name> (383)
Telmisartan (Micardis)

>  <Synonyms> (383)
Targit

>  <Target> (383)
RAAS

>  <Form> (383)
Free Base

>  <CAS> (383)
144701-48-4

>  <URL> (383)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/07292114262D

 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> (384)
443

>  <Formula> (384)
C10H7N3S

>  <MolWeight> (384)
201.24768

>  <Cat> (384)
S1739

>  <Name> (384)
Thiabendazole

>  <Synonyms> (384)
Mintezol, Equizole

>  <Target> (384)
P450 (e.g. CYP17)

>  <Form> (384)
Free Base

>  <CAS> (384)
148-79-8

>  <URL> (384)
http://www.selleckchem.com/products/Thiabendazole.html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/07292114262D

 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> (385)
445

>  <Formula> (385)
C15H14N4O

>  <MolWeight> (385)
266.29786

>  <Cat> (385)
S1742

>  <Name> (385)
Nevirapine (Viramune)

>  <Synonyms> (385)
Viramune, BI-RG 587

>  <Target> (385)
Reverse Transcriptase

>  <Form> (385)
Free Base

>  <CAS> (385)
129618-40-2

>  <URL> (385)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/07292114262D

 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
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (386)
446

>  <Formula> (386)
C21H26N2O7

>  <MolWeight> (386)
418.44034

>  <Cat> (386)
S1747

>  <Name> (386)
Nimodipine (Nimotop)

>  <Synonyms> (386)
Nimotop

>  <Target> (386)
Autophagy,Calcium Channel

>  <Form> (386)
Free Base

>  <CAS> (386)
66085-59-4

>  <URL> (386)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/07292114262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.9397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    3.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3020    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0926    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5098    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (387)
447

>  <Formula> (387)
C22H31NO3

>  <MolWeight> (387)
357.48644

>  <Cat> (387)
S1754

>  <Name> (387)
Oxybutynin (Ditropan)

>  <Synonyms> (387)
Ditropan, Lyrinel XL, Oxytrol 

>  <Target> (387)
AChR

>  <Form> (387)
Free Base

>  <CAS> (387)
5633-20-5

>  <URL> (387)
http://www.selleckchem.com/products/Oxybutynin(Ditropan).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/07292114262D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (388)
448

>  <Formula> (388)
C50H46CaF2N2O8

>  <MolWeight> (388)
880.9836464

>  <Cat> (388)
S1759

>  <Name> (388)
Pitavastatin calcium (Livalo)

>  <Synonyms> (388)
Livalo

>  <Target> (388)
HMG-CoA Reductase

>  <Form> (388)
Calcium salt

>  <CAS> (388)
147526-32-7

>  <URL> (388)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (389)
450

>  <Formula> (389)
C46H54N6O8S2

>  <MolWeight> (389)
883.08636

>  <Cat> (389)
S1763

>  <Name> (389)
Quetiapine fumarate (Seroquel)

>  <Synonyms> (389)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR 

>  <Target> (389)
Dopamine Receptor

>  <Form> (389)
Fumarate

>  <CAS> (389)
111974-72-2

>  <URL> (389)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/07292114262D

 42 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (390)
451

>  <Formula> (390)
C25H28N6O7S3

>  <MolWeight> (390)
620.72082

>  <Cat> (390)
S1768

>  <Name> (390)
Cefditoren pivoxil

>  <Synonyms> (390)
Spectracef , Meiact

>  <Target> (390)
5-alpha Reductase 

>  <Form> (390)
Free Base

>  <CAS> (390)
117467-28-4 

>  <URL> (390)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/07292114262D

 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
    1.2124    2.8000    0.0000 N   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 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
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   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
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    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
  5  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  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  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (391)
452

>  <Formula> (391)
C10H10N4O2S

>  <MolWeight> (391)
250.277

>  <Cat> (391)
S1770

>  <Name> (391)
Sulfadiazine

>  <Synonyms> (391)
Adiazin, Adiazine, Debenal, Liquadiazine

>  <Target> (391)
Antifection

>  <Form> (391)
Free Base

>  <CAS> (391)
68-35-9

>  <URL> (391)
http://www.selleckchem.com/products/Sulfadiazine.html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/07292114262D

 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> (392)
453

>  <Formula> (392)
C18H18ClNS

>  <MolWeight> (392)
315.86022

>  <Cat> (392)
S1771

>  <Name> (392)
Chlorprothixene

>  <Synonyms> (392)
Cloxan, Taractan, Truxal

>  <Target> (392)
Dopamine Receptor

>  <Form> (392)
Free Base

>  <CAS> (392)
113-59-7

>  <URL> (392)
http://www.selleckchem.com/products/Chlorprothixene.html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/07292114262D

 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> (393)
455

>  <Formula> (393)
C5H5N5S

>  <MolWeight> (393)
167.1917

>  <Cat> (393)
S1774

>  <Name> (393)
Thioguanine

>  <Synonyms> (393)
6-Thioguanine

>  <Target> (393)
Others

>  <Form> (393)
Free Base

>  <CAS> (393)
154-42-7

>  <URL> (393)
http://www.selleckchem.com/products/Thioguanine.html

$$$$
Thiotepa.cdx
csChFnd80/07292114262D

 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> (394)
456

>  <Formula> (394)
C6H12N3PS

>  <MolWeight> (394)
189.218341

>  <Cat> (394)
S1775

>  <Name> (394)
Thiotepa (Thioplex)

>  <Synonyms> (394)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide 

>  <Target> (394)
Others

>  <Form> (394)
Free Base

>  <CAS> (394)
52-24-4

>  <URL> (394)
http://www.selleckchem.com/products/Thiotepa(Thioplex).html

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/07292114262D

 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> (395)
457

>  <Formula> (395)
C8H10N2S

>  <MolWeight> (395)
166.2434

>  <Cat> (395)
S1777

>  <Name> (395)
Ethionamide

>  <Synonyms> (395)
2-ethylthioisonicotinamide, Trecator SC, Amidazine 

>  <Target> (395)
Antifection

>  <Form> (395)
Free Base

>  <CAS> (395)
536-33-4

>  <URL> (395)
http://www.selleckchem.com/products/Ethionamide.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/07292114262D

 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> (396)
458

>  <Formula> (396)
C10H11F3N2O5

>  <MolWeight> (396)
296.1999496

>  <Cat> (396)
S1778

>  <Name> (396)
Trifluridine (Viroptic)

>  <Synonyms> (396)
Viroptic, Trifluorothymidine

>  <Target> (396)
NULL

>  <Form> (396)
Free Base

>  <CAS> (396)
70-00-8

>  <URL> (396)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/07292114262D

 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> (397)
459

>  <Formula> (397)
C8H12N4O5

>  <MolWeight> (397)
244.20468

>  <Cat> (397)
S1782

>  <Name> (397)
Azacitidine (Vidaza)

>  <Synonyms> (397)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (397)
DNA/RNA Synthesis

>  <Form> (397)
Free Base

>  <CAS> (397)
320-67-2

>  <URL> (397)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/07292114262D

 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> (398)
460

>  <Formula> (398)
C10H13N5O4

>  <MolWeight> (398)
267.24132

>  <Cat> (398)
S1784

>  <Name> (398)
Vidarabine (Vira-A)

>  <Synonyms> (398)
Vira-A

>  <Target> (398)
5-alpha Reductase 

>  <Form> (398)
Free Base

>  <CAS> (398)
5536-17-4

>  <URL> (398)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/07292114262D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 10  3  1  0  0  0  0
 10 11  1  1  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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  8 22  1  6  0  0  0
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 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
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 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
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 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (399)
461

>  <Formula> (399)
C32H32O13S

>  <MolWeight> (399)
656.65368

>  <Cat> (399)
S1787

>  <Name> (399)
Teniposide (Vumon)

>  <Synonyms> (399)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (399)
Topoisomerase

>  <Form> (399)
Free Base

>  <CAS> (399)
29767-20-2

>  <URL> (399)
http://www.selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/07292114262D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
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 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
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 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
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 53 54  2  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> (400)
462

>  <Formula> (400)
C43H51N3O11

>  <MolWeight> (400)
785.87854

>  <Cat> (400)
S1790

>  <Name> (400)
Rifaximin (Xifaxan)

>  <Synonyms> (400)
Rifacol, Fatroximin

>  <Target> (400)
DNA/RNA Synthesis

>  <Form> (400)
Free Base

>  <CAS> (400)
80621-81-4

>  <URL> (400)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/07292114262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (401)
463

>  <Formula> (401)
C25H38O5

>  <MolWeight> (401)
418.56622

>  <Cat> (401)
S1792

>  <Name> (401)
Simvastatin (Zocor)

>  <Synonyms> (401)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (401)
HMG-CoA Reductase

>  <Form> (401)
Free Base

>  <CAS> (401)
79902-63-9

>  <URL> (401)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/07292114262D

 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> (402)
464

>  <Formula> (402)
C23H32N2O5

>  <MolWeight> (402)
416.51058

>  <Cat> (402)
S1793

>  <Name> (402)
Ramipril (Altace)

>  <Synonyms> (402)
Tritace

>  <Target> (402)
RAAS

>  <Form> (402)
Free Base

>  <CAS> (402)
87333-19-5

>  <URL> (402)
http://www.selleckchem.com/products/Ramipril(Altace).html

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/07292114262D

 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> (403)
465

>  <Formula> (403)
C20H21ClO4

>  <MolWeight> (403)
360.83134

>  <Cat> (403)
S1794

>  <Name> (403)
Fenofibrate (Tricor, Trilipix)

>  <Synonyms> (403)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (403)
NULL

>  <Form> (403)
Free Base

>  <CAS> (403)
49562-28-9

>  <URL> (403)
http://www.selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
RANEXA (ranolazine).cdx
csChFnd80/07292114262D

 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> (404)
466

>  <Formula> (404)
C24H33N3O4

>  <MolWeight> (404)
427.53652

>  <Cat> (404)
S1799

>  <Name> (404)
Ranolazine (Ranexa)

>  <Synonyms> (404)
Ranexa

>  <Target> (404)
Calcium Channel

>  <Form> (404)
Free Base

>  <CAS> (404)
95635-55-5

>  <URL> (404)
http://www.selleckchem.com/products/Ranolazine(Ranexa).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/07292114262D

 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> (405)
467

>  <Formula> (405)
C13H23ClN4O3S

>  <MolWeight> (405)
350.86472

>  <Cat> (405)
S1801

>  <Name> (405)
Ranitidine Hydrochloride

>  <Synonyms> (405)
AH19065

>  <Target> (405)
Histamine Receptor antagonist

>  <Form> (405)
Hydrochloride

>  <CAS> (405)
66357-59-3

>  <URL> (405)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acipimox.cdx
csChFnd80/07292114262D

 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> (406)
468

>  <Formula> (406)
C6H6N2O3

>  <MolWeight> (406)
154.12344

>  <Cat> (406)
S1806

>  <Name> (406)
Acipimox 

>  <Synonyms> (406)
K-9321, Olbemox, Olbetam

>  <Target> (406)
Others

>  <Form> (406)
Free Base

>  <CAS> (406)
51037-30-0

>  <URL> (406)
http://www.selleckchem.com/products/Acipimox.html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/07292114262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (407)
470

>  <Formula> (407)
C17H18N2O6

>  <MolWeight> (407)
346.33462

>  <Cat> (407)
S1808

>  <Name> (407)
Nifedipine (Adalat)

>  <Synonyms> (407)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia 

>  <Target> (407)
Calcium Channel

>  <Form> (407)
Free Base

>  <CAS> (407)
21829-25-4

>  <URL> (407)
http://www.selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/07292114262D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (408)
471

>  <Formula> (408)
C6H9Cl2N7O

>  <MolWeight> (408)
266.08796

>  <Cat> (408)
S1811

>  <Name> (408)
Amiloride HCl

>  <Synonyms> (408)
N/A

>  <Target> (408)
Sodium Channel,Calcium Channel

>  <Form> (408)
Hydrochloride

>  <CAS> (408)
2016-88-8

>  <URL> (408)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/07292114262D

 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
    3.6331    2.8000    0.0000 C   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
    2.4207    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (409)
475

>  <Formula> (409)
C9H5Cl2NO

>  <MolWeight> (409)
214.0481

>  <Cat> (409)
S1839

>  <Name> (409)
Chloroxine

>  <Synonyms> (409)
Capitrol

>  <Target> (409)
Antifection

>  <Form> (409)
Free Base

>  <CAS> (409)
773-76-2

>  <URL> (409)
http://www.selleckchem.com/products/Chloroxine.html

$$$$
CEENU (lomustine).cdx
csChFnd80/07292114262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (410)
476

>  <Formula> (410)
C9H16ClN3O2

>  <MolWeight> (410)
233.69524

>  <Cat> (410)
S1840

>  <Name> (410)
Lomustine (CeeNU)

>  <Synonyms> (410)
CCNU 

>  <Target> (410)
DNA/RNA Synthesis

>  <Form> (410)
Free Base

>  <CAS> (410)
13010-47-4

>  <URL> (410)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

$$$$
cimetidine.cdx
csChFnd80/07292114262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (411)
478

>  <Formula> (411)
C10H16N6S

>  <MolWeight> (411)
252.33924

>  <Cat> (411)
S1845

>  <Name> (411)
Cimetidine (Tagamet)

>  <Synonyms> (411)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil 

>  <Target> (411)
NULL

>  <Form> (411)
Free Base

>  <CAS> (411)
51481-61-9

>  <URL> (411)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
clemastine fumarate.cdx
csChFnd80/07292114262D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 12  1  0  0  0  0
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  8 18  1  6  0  0  0
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 20 21  2  0  0  0  0
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 23 17  1  0  0  0  0
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 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (412)
479

>  <Formula> (412)
C25H30ClNO5

>  <MolWeight> (412)
459.9624

>  <Cat> (412)
S1847

>  <Name> (412)
Clemastine Fumarate

>  <Synonyms> (412)
Tavist, Agasten 

>  <Target> (412)
Histamine Receptor

>  <Form> (412)
Fumarate

>  <CAS> (412)
14976-57-9

>  <URL> (412)
http://www.selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Daidzein.cdx
csChFnd80/07292114262D

 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
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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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    3.6331    2.1000    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
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    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
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 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (413)
480

>  <Formula> (413)
C15H10O4

>  <MolWeight> (413)
254.2375

>  <Cat> (413)
S1849

>  <Name> (413)
Daidzein

>  <Synonyms> (413)
N/A

>  <Target> (413)
Others

>  <Form> (413)
Free Base

>  <CAS> (413)
486-66-8 

>  <URL> (413)
http://www.selleckchem.com/products/Daidzein.html

$$$$
Methylthiouracil.cdx
csChFnd80/07292114262D

  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> (414)
481

>  <Formula> (414)
C5H6N2OS

>  <MolWeight> (414)
142.17894

>  <Cat> (414)
S3138

>  <Name> (414)
Methylthiouracil

>  <Synonyms> (414)
N/A

>  <Target> (414)
Others

>  <Form> (414)
Free Base

>  <CAS> (414)
20547

>  <URL> (414)
http://www.selleckchem.com/products/methylthiouracil.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/07292114262D

 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
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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    4.1951    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> (415)
482

>  <Formula> (415)
C6H7N3O

>  <MolWeight> (415)
137.13928

>  <Cat> (415)
S1937

>  <Name> (415)
Isoniazid (Tubizid)

>  <Synonyms> (415)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (415)
Angiogenesis

>  <Form> (415)
Free Base

>  <CAS> (415)
54-85-3

>  <URL> (415)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/07292114262D

 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
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   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (416)
484

>  <Formula> (416)
C24H32N2O9

>  <MolWeight> (416)
492.51888

>  <Cat> (416)
S1941

>  <Name> (416)
Enalapril maleate (Vasotec)

>  <Synonyms> (416)
Glioten, Renitec 

>  <Target> (416)
Opioid Receptor

>  <Form> (416)
Maleate

>  <CAS> (416)
76095-16-4

>  <URL> (416)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/07292114262D

 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> (417)
485

>  <Formula> (417)
C11H8O2

>  <MolWeight> (417)
172.18002

>  <Cat> (417)
S1949

>  <Name> (417)
Menadione

>  <Synonyms> (417)
Vitamin K3

>  <Target> (417)
DNA/RNA Synthesis,phosphatase

>  <Form> (417)
Free Base

>  <CAS> (417)
58-27-5

>  <URL> (417)
http://www.selleckchem.com/products/Menadione.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/07292114262D

 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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    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> (418)
486

>  <Formula> (418)
C4H12ClN5

>  <MolWeight> (418)
165.62458

>  <Cat> (418)
S1950

>  <Name> (418)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (418)
Glucophage, Riomet, Diabex

>  <Target> (418)
Others

>  <Form> (418)
Hydrochloride

>  <CAS> (418)
1115-70-4

>  <URL> (418)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/07292114262D

 16 18  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (419)
487

>  <Formula> (419)
C12H8O4

>  <MolWeight> (419)
216.18952

>  <Cat> (419)
S1952

>  <Name> (419)
Methoxsalen (Oxsoralen)

>  <Synonyms> (419)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (419)
P450 (e.g. CYP17)

>  <Form> (419)
Free Base

>  <CAS> (419)
298-81-7

>  <URL> (419)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
MYSOLINE (primidone).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (420)
489

>  <Formula> (420)
C12H14N2O2

>  <MolWeight> (420)
218.25176

>  <Cat> (420)
S1965

>  <Name> (420)
Primidone (Mysoline)

>  <Synonyms> (420)
Mysoline, Neurosyn, Mylepsin

>  <Target> (420)
Sodium Channel

>  <Form> (420)
Free Base

>  <CAS> (420)
125-33-7

>  <URL> (420)
http://www.selleckchem.com/products/Primidone(Mysoline).html

$$$$
Nefiracetam.cdx
csChFnd80/07292114262D

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    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
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M  END
>  <Mol_ID> (421)
490

>  <Formula> (421)
C14H18N2O2

>  <MolWeight> (421)
246.30492

>  <Cat> (421)
S1969

>  <Name> (421)
Nefiracetam (Translon)

>  <Synonyms> (421)
DM 9384, Translon, DZL-221

>  <Target> (421)
GABA Receptor

>  <Form> (421)
Free Base

>  <CAS> (421)
77191-36-7

>  <URL> (421)
http://www.selleckchem.com/products/Nefiracetam(Translon).html

$$$$
Nicorandil.cdx
csChFnd80/07292114262D

 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
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    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   10.9035    2.8000    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
  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> (422)
491

>  <Formula> (422)
C8H9N3O4

>  <MolWeight> (422)
211.17476

>  <Cat> (422)
S1971

>  <Name> (422)
Nicorandil (Ikorel)

>  <Synonyms> (422)
SG-75

>  <Target> (422)
Potassium Channel

>  <Form> (422)
Free Base

>  <CAS> (422)
65141-46-0

>  <URL> (422)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/07292114262D

 41 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (423)
492

>  <Formula> (423)
C32H37NO8

>  <MolWeight> (423)
563.63808

>  <Cat> (423)
S1972

>  <Name> (423)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (423)
Istubal

>  <Target> (423)
Estrogen/progestogen Receptor

>  <Form> (423)
Citrate

>  <CAS> (423)
54965-24-1

>  <URL> (423)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PF 3716556.cdx
csChFnd80/07292114262D

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    9.7975    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0155    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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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
  3 11  1  0  0  0  0
  7 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (424)
493

>  <Formula> (424)
C22H26N4O3

>  <MolWeight> (424)
394.46684

>  <Cat> (424)
S2222

>  <Name> (424)
PF 3716556

>  <Synonyms> (424)
N/A 

>  <Target> (424)
ATPase, Proton Pump

>  <Form> (424)
Free Base

>  <CAS> (424)
928774-43-0

>  <URL> (424)
http://www.selleckchem.com/products/PF-3716556.html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/07292114262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    6.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  6  0  0  0
  3 14  1  6  0  0  0
  2 15  1  1  0  0  0
  5 16  1  6  0  0  0
  9 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (425)
494

>  <Formula> (425)
C18H24BrNO4

>  <MolWeight> (425)
398.29146

>  <Cat> (425)
S1978

>  <Name> (425)
Methscopolamine (Pamine)

>  <Synonyms> (425)
N/A 

>  <Target> (425)
AChR

>  <Form> (425)
quaternary-N bromide salt

>  <CAS> (425)
155-41-9

>  <URL> (425)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
untitled.cdx
csChFnd80/07292114262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0625   12.8252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   12.8252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4493    2.3900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4358    3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1774    3.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.0454    4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  3  4  2  0  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  1  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
 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
 17 21  1  0  0  0  0
 11 22  1  0  0  0  0
 23 11  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
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 30 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> (426)
497

>  <Formula> (426)
C29H41F2N5O

>  <MolWeight> (426)
513.6655464

>  <Cat> (426)
S2003

>  <Name> (426)
Maraviroc

>  <Synonyms> (426)
UK-427857, Celsentri 

>  <Target> (426)
CCR5 

>  <Form> (426)
Free Base

>  <CAS> (426)
376348-65-1

>  <URL> (426)
http://www.selleckchem.com/products/Maraviroc.html

$$$$
pyrimethamine.cdx
csChFnd80/07292114262D

 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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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (427)
499

>  <Formula> (427)
C12H13ClN4

>  <MolWeight> (427)
248.71142

>  <Cat> (427)
S2006

>  <Name> (427)
Pyrimethamine

>  <Synonyms> (427)
Daraprim

>  <Target> (427)
NULL

>  <Form> (427)
Free Base

>  <CAS> (427)
58-14-0

>  <URL> (427)
http://www.selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/07292114262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.2124    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.3466    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (428)
500

>  <Formula> (428)
C20H17FO3S

>  <MolWeight> (428)
356.4105832

>  <Cat> (428)
S2007

>  <Name> (428)
Sulindac (Clinoril)

>  <Synonyms> (428)
Clinoril, Aflodac, Sulreuma

>  <Target> (428)
NULL

>  <Form> (428)
Free Base

>  <CAS> (428)
38194-50-2

>  <URL> (428)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Silibinin.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (429)
503

>  <Formula> (429)
C25H22O10

>  <MolWeight> (429)
482.43618

>  <Cat> (429)
S2357

>  <Name> (429)
Silibinin (Silybin)

>  <Synonyms> (429)
Silybin

>  <Target> (429)
Others

>  <Form> (429)
Free Base

>  <CAS> (429)
22888-70-6

>  <URL> (429)
http://www.selleckchem.com/products/Silibinin(Silybin).html

$$$$
Silymarin.cdx
csChFnd80/07292114262D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    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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M  END
>  <Mol_ID> (430)
504

>  <Formula> (430)
C25H22O10

>  <MolWeight> (430)
482.43618

>  <Cat> (430)
S2358

>  <Name> (430)
Silymarin (Silybin B)

>  <Synonyms> (430)
Silybin B, Silibinin B

>  <Target> (430)
NULL

>  <Form> (430)
Free Base

>  <CAS> (430)
65666-07-1

>  <URL> (430)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Synephrine.cdx
csChFnd80/07292114262D

 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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    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> (431)
506

>  <Formula> (431)
C9H13NO2

>  <MolWeight> (431)
167.20502

>  <Cat> (431)
S2362

>  <Name> (431)
Synephrine (Oxedrine)

>  <Synonyms> (431)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine 

>  <Target> (431)
Androgen Receptor

>  <Form> (431)
Free Base

>  <CAS> (431)
34520

>  <URL> (431)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

$$$$
Tangeretin.cdx
csChFnd80/07292114262D

 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
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    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
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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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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (432)
507

>  <Formula> (432)
C20H20O7

>  <MolWeight> (432)
372.3686

>  <Cat> (432)
S2363

>  <Name> (432)
Tangeretin (Tangeritin)

>  <Synonyms> (432)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (432)
ROS

>  <Form> (432)
Free Base

>  <CAS> (432)
481-53-8

>  <URL> (432)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone I.cdx
csChFnd80/07292114262D

 21 24  0  0  0  0  0  0  0  0999 V2000
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    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> (433)
508

>  <Formula> (433)
C18H12O3

>  <MolWeight> (433)
276.28608

>  <Cat> (433)
S2364

>  <Name> (433)
Tanshinone I

>  <Synonyms> (433)
N/A

>  <Target> (433)
Others

>  <Form> (433)
Free Base

>  <CAS> (433)
568-73-0

>  <URL> (433)
http://www.selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/07292114262D

 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> (434)
509

>  <Formula> (434)
C19H18O3

>  <MolWeight> (434)
294.34442

>  <Cat> (434)
S2365

>  <Name> (434)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (434)
Tanshinone B, Tanshinone II

>  <Target> (434)
Lipase

>  <Form> (434)
Free Base

>  <CAS> (434)
568-72-9

>  <URL> (434)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/07292114262D

 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> (435)
510

>  <Formula> (435)
C20H26ClNO4

>  <MolWeight> (435)
379.87774

>  <Cat> (435)
S2367

>  <Name> (435)
Tetrahydropapaverine hydrochloride

>  <Synonyms> (435)
N/A

>  <Target> (435)
Hydroxylase

>  <Form> (435)
Hydrochloride

>  <CAS> (435)
1654280

>  <URL> (435)
http://www.selleckchem.com/products/Tetrahydropapaverine-hydrochloride.html

$$$$
Troxerutin.cdx
csChFnd80/07292114262D

 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> (436)
511

>  <Formula> (436)
C33H42O19

>  <MolWeight> (436)
742.67518

>  <Cat> (436)
S2369

>  <Name> (436)
Troxerutin

>  <Synonyms> (436)
Trihydroxyethylrutin, Troxerutin

>  <Target> (436)
Thrombin

>  <Form> (436)
Free Base

>  <CAS> (436)
7085-55-4

>  <URL> (436)
http://www.selleckchem.com/products/Troxerutin.html

$$$$

csChFnd80/07292114262D

 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
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    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (437)
512

>  <Formula> (437)
C30H48O3

>  <MolWeight> (437)
456.70032

>  <Cat> (437)
S2370

>  <Name> (437)
Ursolic acid (Malol)

>  <Synonyms> (437)
Malol, Prunol, Urson

>  <Target> (437)
Others

>  <Form> (437)
Free Base

>  <CAS> (437)
77-52-1

>  <URL> (437)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Vanillylacetone.cdx
csChFnd80/07292114262D

 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> (438)
513

>  <Formula> (438)
C11H14O3

>  <MolWeight> (438)
194.22706

>  <Cat> (438)
S2371

>  <Name> (438)
Vanillylacetone

>  <Synonyms> (438)
N/A

>  <Target> (438)
Others

>  <Form> (438)
Free Base

>  <CAS> (438)
122-48-5

>  <URL> (438)
http://www.selleckchem.com/products/Vanillylacetone.html

$$$$
Aloin.cdx
csChFnd80/07292114262D

 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> (439)
517

>  <Formula> (439)
C21H22O9

>  <MolWeight> (439)
418.39398

>  <Cat> (439)
S2375

>  <Name> (439)
Aloin (Barbaloin)

>  <Synonyms> (439)
Barbaloin

>  <Target> (439)
Tyrosinase

>  <Form> (439)
Free Base

>  <CAS> (439)
1415-73-2 

>  <URL> (439)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Biochanin A.cdx
csChFnd80/07292114262D

 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> (440)
519

>  <Formula> (440)
C16H12O5

>  <MolWeight> (440)
284.26348

>  <Cat> (440)
S2377

>  <Name> (440)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (440)
4-Methylgenistein

>  <Target> (440)
FAAH

>  <Form> (440)
Free Base

>  <CAS> (440)
491-80-5

>  <URL> (440)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/07292114262D

 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> (441)
520

>  <Formula> (441)
C21H30BrNO4

>  <MolWeight> (441)
440.3712

>  <Cat> (441)
S2378

>  <Name> (441)
Butylscopolamine bromide (Scopolamine butylb

>  <Synonyms> (441)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (441)
Others

>  <Form> (441)
Bromide

>  <CAS> (441)
149-64-4

>  <URL> (441)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).html

$$$$
Dioscin.cdx
csChFnd80/07292114262D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.9699    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50 51  1  0  0  0  0
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M  END
>  <Mol_ID> (442)
521

>  <Formula> (442)
C45H72O16

>  <MolWeight> (442)
869.04358

>  <Cat> (442)
S2379

>  <Name> (442)
Dioscin (Collettiside III)

>  <Synonyms> (442)
Collettiside III, CCRIS 4123 

>  <Target> (442)
Others

>  <Form> (442)
Free Base

>  <CAS> (442)
19057-60-4 

>  <URL> (442)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/07292114262D

 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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   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (443)
522

>  <Formula> (443)
C16H12O6

>  <MolWeight> (443)
300.26288

>  <Cat> (443)
S2380

>  <Name> (443)
Diosmetin (Luteolin 4-methyl ether)

>  <Synonyms> (443)
Luteolin 4-methyl ether

>  <Target> (443)
P450 (e.g. CYP17)

>  <Form> (443)
Free Base

>  <CAS> (443)
520-34-3

>  <URL> (443)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Gastrodin.cdx
csChFnd80/07292114262D

 20 21  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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 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (444)
524

>  <Formula> (444)
C13H18O7

>  <MolWeight> (444)
286.27782

>  <Cat> (444)
S2383

>  <Name> (444)
Gastrodin (Gastrodine)

>  <Synonyms> (444)
Gastrodine

>  <Target> (444)
Others

>  <Form> (444)
Free Base

>  <CAS> (444)
62499-27-8 

>  <URL> (444)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Indirubin.cdx
csChFnd80/07292114262D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (445)
527

>  <Formula> (445)
C16H10N2O2

>  <MolWeight> (445)
262.2628

>  <Cat> (445)
S2386

>  <Name> (445)
Indirubin

>  <Synonyms> (445)
N/A

>  <Target> (445)
GSK-3

>  <Form> (445)
Free Base

>  <CAS> (445)
479-41-4 

>  <URL> (445)
http://www.selleckchem.com/products/Indirubin.html

$$$$

csChFnd80/07292114262D

 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
    4.7027    7.9620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    9.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4903   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    7.9620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    9.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3132    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132    7.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027   10.7620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9069    8.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   10.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3400   11.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   11.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7090    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234   10.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486   12.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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> (446)
528

>  <Formula> (446)
C32H45BrN2O8

>  <MolWeight> (446)
665.6123

>  <Cat> (446)
S2387

>  <Name> (446)
Lappaconite Hydrobromide

>  <Synonyms> (446)
N/A

>  <Target> (446)
Others

>  <Form> (446)
Hydrobromide

>  <CAS> (446)
97792-45-5 

>  <URL> (446)
http://www.selleckchem.com/products/Lappaconite-Hydrobromide.html

$$$$
L-carnitine.cdx
csChFnd80/07292114262D

 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> (447)
529

>  <Formula> (447)
C7H15NO3

>  <MolWeight> (447)
161.1989

>  <Cat> (447)
S2388

>  <Name> (447)
L-carnitine (Levocarnitine)

>  <Synonyms> (447)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (447)
Others

>  <Form> (447)
quaternary-N  salt

>  <CAS> (447)
541-15-1

>  <URL> (447)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/07292114262D

 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
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.5880    8.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    3.5922   11.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    4.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    4.8420    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (448)
530

>  <Formula> (448)
C27H34O14

>  <MolWeight> (448)
582.55046

>  <Cat> (448)
S2389

>  <Name> (448)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (448)
Naringin DC

>  <Target> (448)
Phospholipase (e.g. PLA)

>  <Form> (448)
Free Base

>  <CAS> (448)
18916-17-1

>  <URL> (448)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/07292114262D

 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
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    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
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    2.4207    6.2879    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    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (449)
531

>  <Formula> (449)
C20H22O8

>  <MolWeight> (449)
390.38388

>  <Cat> (449)
S2390

>  <Name> (449)
Polydatin(Piceid)

>  <Synonyms> (449)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (449)
Phospholipase (e.g. PLA)

>  <Form> (449)
Free Base

>  <CAS> (449)
65914-17-2

>  <URL> (449)
http://www.selleckchem.com/products/Polydatin(Piceid).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/07292114262D

 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    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1244   10.1215    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
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   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
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 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> (450)
532

>  <Formula> (450)
C34H56N2O12

>  <MolWeight> (450)
684.81464

>  <Cat> (450)
S1856

>  <Name> (450)
Metoprolol tartrate

>  <Synonyms> (450)
N/A

>  <Target> (450)
Adrenergic Receptor

>  <Form> (450)
Tartrate

>  <CAS> (450)
392-17-7

>  <URL> (450)
http://www.selleckchem.com/products/metoprolol-tartrate.html

$$$$
Nimesulide.cdx
csChFnd80/07292114262D

 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
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    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> (451)
533

>  <Formula> (451)
C13H12N2O5S

>  <MolWeight> (451)
308.30978

>  <Cat> (451)
S2040

>  <Name> (451)
Nimesulide

>  <Synonyms> (451)
N/A

>  <Target> (451)
COX

>  <Form> (451)
Free Base

>  <CAS> (451)
51803-78-2

>  <URL> (451)
http://www.selleckchem.com/products/nimesulide.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/07292114262D

 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
    7.2578    2.7976    0.0000 N   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
   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
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   14.7288    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722    1.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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> (452)
534

>  <Formula> (452)
C12H19NO10

>  <MolWeight> (452)
337.27996

>  <Cat> (452)
S2615

>  <Name> (452)
Noradrenaline bitartrate monohydrate (Levoph

>  <Synonyms> (452)
N/A 

>  <Target> (452)
Adrenergic Receptor

>  <Form> (452)
bitartrate monohydrate

>  <CAS> (452)
108341-18-0

>  <URL> (452)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/07292114262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (453)
537

>  <Formula> (453)
C19H21ClN2O3S

>  <MolWeight> (453)
392.89964

>  <Cat> (453)
S2046

>  <Name> (453)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (453)
N/A 

>  <Target> (453)
P450 (e.g. CYP17)

>  <Form> (453)
Hydrochloride

>  <CAS> (453)
112529-15-4

>  <URL> (453)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/07292114262D

 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
    7.0529    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    7.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    4.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    8.6137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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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    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (454)
539

>  <Formula> (454)
C16H13Cl3N2OS

>  <MolWeight> (454)
387.71122

>  <Cat> (454)
S1910

>  <Name> (454)
Tioconazole

>  <Synonyms> (454)
N/A

>  <Target> (454)
Antifection

>  <Form> (454)
Free Base

>  <CAS> (454)
65899-73-2

>  <URL> (454)
http://www.selleckchem.com/products/tioconazole.html

$$$$
AMG 458.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (455)
542

>  <Formula> (455)
C30H29N5O5

>  <MolWeight> (455)
539.58176

>  <Cat> (455)
S2747

>  <Name> (455)
AMG458

>  <Synonyms> (455)
N/A

>  <Target> (455)
c-Met

>  <Form> (455)
Free Base

>  <CAS> (455)
913376-83-7 

>  <URL> (455)
http://www.selleckchem.com/products/amg458.html

$$$$
Arry-380.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (456)
544

>  <Formula> (456)
C29H27N7O4S

>  <MolWeight> (456)
569.63418

>  <Cat> (456)
S2752

>  <Name> (456)
HER2 Inhibitor 1

>  <Synonyms> (456)
N/A

>  <Target> (456)
HER2, EGFR

>  <Form> (456)
Free Base

>  <CAS> (456)
937265-83-3

>  <URL> (456)
http://www.selleckchem.com/products/arry-380.html

$$$$
PHA-848125.cdx
csChFnd80/07292114262D

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>  <Formula> (457)
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>  <MolWeight> (457)
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PHA-848125

>  <Synonyms> (457)
N/A

>  <Target> (457)
CDK

>  <Form> (457)
Free Base

>  <CAS> (457)
802539-81-7

>  <URL> (457)
http://www.selleckchem.com/products/pha-848125.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/07292114262D

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546

>  <Formula> (458)
C15H17FN4O3

>  <MolWeight> (458)
320.3188832

>  <Cat> (458)
S1756

>  <Name> (458)
Enoxacin (Penetrex)

>  <Synonyms> (458)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (458)
Topoisomerase

>  <Form> (458)
Free Base

>  <CAS> (458)
74011-58-8

>  <URL> (458)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
AT13387.cdx
csChFnd80/07292114262D

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548

>  <Formula> (459)
C24H31N3O3

>  <MolWeight> (459)
409.52124

>  <Cat> (459)
S1163

>  <Name> (459)
Onalespib (AT13387)

>  <Synonyms> (459)
N/A

>  <Target> (459)
HSP

>  <Form> (459)
Free Base

>  <CAS> (459)
912999-49-6

>  <URL> (459)
http://www.selleckchem.com/products/at13387.html

$$$$
CHIR-98014.cdx
csChFnd80/07292114262D

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C20H17Cl2N9O2

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CHIR-98014

>  <Synonyms> (460)
N/A

>  <Target> (460)
GSK-3

>  <Form> (460)
Free Base

>  <CAS> (460)
252935-94-7

>  <URL> (460)
http://www.selleckchem.com/products/chir-98014.html

$$$$
Ganetespib(STA-9090).cdx
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Ganetespib (STA-9090)

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N/A 

>  <Target> (461)
HSP

>  <Form> (461)
Free Base

>  <CAS> (461)
888216-25-9

>  <URL> (461)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
GW788388(1).cdx
csChFnd80/07292114262D

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N/A

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TGF-beta/Smad

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Free Base

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452342-67-5

>  <URL> (462)
http://www.selleckchem.com/products/gw788388.html

$$$$
Lapatinib freebase.cdx
csChFnd80/07292114262D

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Lapatinib

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N/A

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EGFR, HER2

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Free Base

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231277-92-2

>  <URL> (463)
http://www.selleckchem.com/products/lapatinib.html

$$$$
MK-8245.cdx
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N/A

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Dehydrogenase

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Free Base

>  <CAS> (464)
1030612-90-8

>  <URL> (464)
http://www.selleckchem.com/products/mk-8245.html

$$$$
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M  END
>  <Mol_ID> (465)
555

>  <Formula> (465)
C32H29F3N6O6

>  <MolWeight> (465)
650.6044696

>  <Cat> (465)
S2749

>  <Name> (465)
NVP-BGT226

>  <Synonyms> (465)
N/A 

>  <Target> (465)
PI3K, mTOR

>  <Form> (465)
Maleate

>  <CAS> (465)
1245537-68-1

>  <URL> (465)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
PA-824.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (466)
556

>  <Formula> (466)
C14H12F3N3O5

>  <MolWeight> (466)
359.2573896

>  <Cat> (466)
S1162

>  <Name> (466)
PA-824

>  <Synonyms> (466)
N/A

>  <Target> (466)
Antifection

>  <Form> (466)
Free Base

>  <CAS> (466)
187235-37-6

>  <URL> (466)
http://www.selleckchem.com/products/pa-824.html

$$$$
YM201636.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (467)
557

>  <Formula> (467)
C25H21N7O3

>  <MolWeight> (467)
467.47934

>  <Cat> (467)
S1219

>  <Name> (467)
YM201636

>  <Synonyms> (467)
N/A

>  <Target> (467)
PI3K 

>  <Form> (467)
Free Base

>  <CAS> (467)
371942-69-7

>  <URL> (467)
http://www.selleckchem.com/products/ym201636.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (468)
559

>  <Formula> (468)
C25H30ClI2NO3

>  <MolWeight> (468)
681.77254

>  <Cat> (468)
S1979

>  <Name> (468)
Amiodarone HCl

>  <Synonyms> (468)
N/A

>  <Target> (468)
Potassium Channel

>  <Form> (468)
Hydrochloride

>  <CAS> (468)
19774-82-4

>  <URL> (468)
http://www.selleckchem.com/products/amiodarone-hcl.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/07292114262D

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560

>  <Formula> (469)
C18H24FN3O6S

>  <MolWeight> (469)
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>  <Cat> (469)
S1855

>  <Name> (469)
Pefloxacin mesylate

>  <Synonyms> (469)
N/A

>  <Target> (469)
Antifection

>  <Form> (469)
Mesylate

>  <CAS> (469)
70458-95-6

>  <URL> (469)
http://www.selleckchem.com/products/pefloxacin-mesylate.html

$$$$
KW-2478.cdx
csChFnd80/07292114262D

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561

>  <Formula> (470)
C30H42N2O9

>  <MolWeight> (470)
574.66248

>  <Cat> (470)
S2685

>  <Name> (470)
KW-2478

>  <Synonyms> (470)
N/A

>  <Target> (470)
HSP

>  <Form> (470)
Free Base

>  <CAS> (470)
819812-04-9

>  <URL> (470)
http://www.selleckchem.com/products/kw-2478.html

$$$$
3-Methyladenine.cdx
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>  <Mol_ID> (471)
562

>  <Formula> (471)
C6H7N5

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149.15328

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S2767

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3-Methyladenine (3-MA)

>  <Synonyms> (471)
3-MA

>  <Target> (471)
PI3K

>  <Form> (471)
Free Base

>  <CAS> (471)
5142-23-4

>  <URL> (471)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
ARQ-197.cdx
csChFnd80/07292114262D

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563

>  <Formula> (472)
C23H19N3O2

>  <MolWeight> (472)
369.41586

>  <Cat> (472)
S2753

>  <Name> (472)
ARQ 197 (Tivantinib)

>  <Synonyms> (472)
N/A 

>  <Target> (472)
c-Met

>  <Form> (472)
Free Base

>  <CAS> (472)
905854-02-6

>  <URL> (472)
http://www.selleckchem.com/products/arq-197.html

$$$$
BX-795.cdx
csChFnd80/07292114262D

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C23H26IN7O2S

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BX-795

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N/A

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PDK-1, IKK

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Free Base

>  <CAS> (473)
702675-74-9

>  <URL> (473)
http://www.selleckchem.com/products/bx-795.html

$$$$
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csChFnd80/07292114262D

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847499-27-8

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c-Met

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1185763-69-2

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>  <Cat> (482)
S2759

>  <Name> (482)
CUDC-907

>  <Synonyms> (482)
N/A

>  <Target> (482)
HDAC, PI3K

>  <Form> (482)
Free Base

>  <CAS> (482)
1339928-25-4

>  <URL> (482)
http://www.selleckchem.com/products/cudc-907.html

$$$$

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>  <Mol_ID> (483)
574

>  <Formula> (483)
C27H33FN6O7

>  <MolWeight> (483)
572.5853232

>  <Cat> (483)
S2769

>  <Name> (483)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Synonyms> (483)
CHIR-258 Dilactic acid 

>  <Target> (483)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (483)
Dilactic Acid 

>  <CAS> (483)
852433-84-2

>  <URL> (483)
http://www.selleckchem.com/products/dovitinib.html

$$$$
AST-1306.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (484)
575

>  <Formula> (484)
C31H26ClFN4O5S

>  <MolWeight> (484)
621.0783432

>  <Cat> (484)
S2185

>  <Name> (484)
AST-1306

>  <Synonyms> (484)
N/A

>  <Target> (484)
EGFR

>  <Form> (484)
Mesylate

>  <CAS> (484)
1050500-29-2

>  <URL> (484)
http://www.selleckchem.com/products/ast-1306.html

$$$$
BMS265246.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (485)
576

>  <Formula> (485)
C18H17F2N3O2

>  <MolWeight> (485)
345.3432864

>  <Cat> (485)
S2014

>  <Name> (485)
BMS-265246

>  <Synonyms> (485)
 N/A  

>  <Target> (485)
CDK

>  <Form> (485)
Free Base

>  <CAS> (485)
582315-72-8

>  <URL> (485)
http://www.selleckchem.com/products/bms-265246.html

$$$$
SB505124.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (486)
578

>  <Formula> (486)
C20H21N3O2

>  <MolWeight> (486)
335.39964

>  <Cat> (486)
S2186

>  <Name> (486)
SB-505124

>  <Synonyms> (486)
N/A 

>  <Target> (486)
TGF-beta/Smad 

>  <Form> (486)
Free Base

>  <CAS> (486)
694433-59-5

>  <URL> (486)
http://www.selleckchem.com/products/sb-505124.html

$$$$
MK-2461.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (487)
579

>  <Formula> (487)
C24H25N5O5S

>  <MolWeight> (487)
495.5508

>  <Cat> (487)
S2774

>  <Name> (487)
MK-2461

>  <Synonyms> (487)
N/A 

>  <Target> (487)
c-Met, FGFR, PDGFR

>  <Form> (487)
Free Base

>  <CAS> (487)
917879-39-1

>  <URL> (487)
http://www.selleckchem.com/products/mk-2461.html

$$$$
Nocodazole.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (488)
580

>  <Formula> (488)
C14H11N3O3S

>  <MolWeight> (488)
301.32044

>  <Cat> (488)
S2775

>  <Name> (488)
Nocodazole

>  <Synonyms> (488)
N/A 

>  <Target> (488)
Microtubule Associated

>  <Form> (488)
Free Base

>  <CAS> (488)
31430-18-9

>  <URL> (488)
http://www.selleckchem.com/products/nocodazole.html

$$$$
CPI-613.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (489)
581

>  <Formula> (489)
C22H28O2S2

>  <MolWeight> (489)
388.58652

>  <Cat> (489)
S2776

>  <Name> (489)
CPI-613

>  <Synonyms> (489)
N/A

>  <Target> (489)
Dehydrogenase 

>  <Form> (489)
Free Base

>  <CAS> (489)
95809-78-2

>  <URL> (489)
http://www.selleckchem.com/products/cpi-613.html

$$$$
PF-5274857.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (490)
582

>  <Formula> (490)
C20H25ClN4O3S

>  <MolWeight> (490)
436.9555

>  <Cat> (490)
S2777

>  <Name> (490)
PF-5274857

>  <Synonyms> (490)
N/A 

>  <Target> (490)
Smoothened 

>  <Form> (490)
Free Base

>  <CAS> (490)
1373615-35-0

>  <URL> (490)
http://www.selleckchem.com/products/pf-5274857.html

$$$$
GW842166x.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (495)
587

>  <Formula> (495)
C26H25ClF3N5O3

>  <MolWeight> (495)
547.9566096

>  <Cat> (495)
S2784

>  <Name> (495)
TAK-285

>  <Synonyms> (495)
N/A

>  <Target> (495)
EGFR, HER2

>  <Form> (495)
Free Base

>  <CAS> (495)
871026-44-7

>  <URL> (495)
http://www.selleckchem.com/products/tak-285.html

$$$$
A-803467.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (496)
588

>  <Formula> (496)
C19H16ClNO4

>  <MolWeight> (496)
357.78764

>  <Cat> (496)
S2785

>  <Name> (496)
A-803467

>  <Synonyms> (496)
N/A 

>  <Target> (496)
Sodium Channel 

>  <Form> (496)
Free Base

>  <CAS> (496)
944261-79-4

>  <URL> (496)
http://www.selleckchem.com/products/a-803467.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/07292114262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (497)
591

>  <Formula> (497)
C20H24N4O4

>  <MolWeight> (497)
384.42896

>  <Cat> (497)
S2790

>  <Name> (497)
Istradefylline (KW-6002)

>  <Synonyms> (497)
N/A

>  <Target> (497)
Adenosine Receptor

>  <Form> (497)
Free Base

>  <CAS> (497)
155270-99-8

>  <URL> (497)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/07292114262D

 41 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (498)
592

>  <Formula> (498)
C26H25F9N2O4

>  <MolWeight> (498)
600.4733288

>  <Cat> (498)
S2792

>  <Name> (498)
Torcetrapib (CP-529414)

>  <Synonyms> (498)
N/A 

>  <Target> (498)
CETP

>  <Form> (498)
Free Base

>  <CAS> (498)
262352-17-0

>  <URL> (498)
http://www.selleckchem.com/products/torcetrapib-cp-529414.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/07292114262D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (499)
594

>  <Formula> (499)
C14H24N2O3

>  <MolWeight> (499)
268.35196

>  <Cat> (499)
S3019

>  <Name> (499)
Ciclopirox ethanolamine

>  <Synonyms> (499)
N/A

>  <Target> (499)
ATPase

>  <Form> (499)
Ethanolamine

>  <CAS> (499)
41621-49-2

>  <URL> (499)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
Rimonabant.cdx
csChFnd80/07292114262D

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Rimonabant (SR141716)

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N/A 

>  <Target> (500)
Cannabinoid Receptor 

>  <Form> (500)
Free Base

>  <CAS> (500)
168273-06-1

>  <URL> (500)
http://www.selleckchem.com/products/rimonabant-sr141716.html

$$$$
Cabazitaxel.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (501)
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>  <Formula> (501)
C45H57NO14

>  <MolWeight> (501)
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>  <Cat> (501)
S3022

>  <Name> (501)
Cabazitaxel (Jevtana)

>  <Synonyms> (501)
XRP-6258 

>  <Target> (501)
Microtubule Associated

>  <Form> (501)
Free Base

>  <CAS> (501)
183133-96-2

>  <URL> (501)
http://www.selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
Bufexamac.cdx
csChFnd80/07292114262D

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>  <Formula> (502)
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>  <MolWeight> (502)
223.26828

>  <Cat> (502)
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>  <Name> (502)
Bufexamac

>  <Synonyms> (502)
N/A 

>  <Target> (502)
HDAC 

>  <Form> (502)
Free Base

>  <CAS> (502)
2438-72-4

>  <URL> (502)
http://www.selleckchem.com/products/bufexamac.html

$$$$
Lamotrigine.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (503)
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C9H7Cl2N5

>  <MolWeight> (503)
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>  <Cat> (503)
S3024

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>  <Synonyms> (503)
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>  <Target> (503)
Sodium Channel 

>  <Form> (503)
Free Base

>  <CAS> (503)
84057-84-1

>  <URL> (503)
http://www.selleckchem.com/products/lamotrigine.html

$$$$
PMSF.cdx
csChFnd80/07292114262D

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    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
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  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (504)
599

>  <Formula> (504)
C7H7FO2S

>  <MolWeight> (504)
174.1926832

>  <Cat> (504)
S3025

>  <Name> (504)
PMSF (Phenylmethylsulfonyl Fluoride)

>  <Synonyms> (504)
N/A 

>  <Target> (504)
Serine Protease,Cysteine Protease

>  <Form> (504)
Free Base

>  <CAS> (504)
329-98-6

>  <URL> (504)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Piceatannol.cdx
csChFnd80/07292114262D

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  2  8  1  0  0  0  0
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 11 12  1  0  0  0  0
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  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (505)
600

>  <Formula> (505)
C14H12O4

>  <MolWeight> (505)
244.24268

>  <Cat> (505)
S3026

>  <Name> (505)
Piceatannol

>  <Synonyms> (505)
N/A 

>  <Target> (505)
Others

>  <Form> (505)
Free Base

>  <CAS> (505)
10083-24-6

>  <URL> (505)
http://www.selleckchem.com/products/piceatannol.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/07292114262D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8227    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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 18 19  1  0  0  0  0
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 18 23  1  0  0  0  0
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  4 11  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 33  2  0  0  0  0
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M  END
>  <Mol_ID> (506)
601

>  <Formula> (506)
C25H22N6O2

>  <MolWeight> (506)
438.48118

>  <Cat> (506)
S2791

>  <Name> (506)
Sotrastaurin (AEB071)

>  <Synonyms> (506)
N/A 

>  <Target> (506)
PKC 

>  <Form> (506)
Free Base

>  <CAS> (506)
425637-18-9

>  <URL> (506)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
csChFnd80/07292114262D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (507)
603

>  <Formula> (507)
C27H31Br2ClN4O2

>  <MolWeight> (507)
638.82164

>  <Cat> (507)
S2797

>  <Name> (507)
Lonafarnib (SCH66336)

>  <Synonyms> (507)
N/A 

>  <Target> (507)
Transferase

>  <Form> (507)
Free Base

>  <CAS> (507)
193275-84-2

>  <URL> (507)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Synephrine hydrochloride.cdx
csChFnd80/07292114262D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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M  END
>  <Mol_ID> (508)
605

>  <Formula> (508)
C9H14ClNO2

>  <MolWeight> (508)
203.66596

>  <Cat> (508)
S2438

>  <Name> (508)
Synephrine HCl

>  <Synonyms> (508)
N/A 

>  <Target> (508)
Adrenergic Receptor

>  <Form> (508)
Hydrochloride

>  <CAS> (508)
5985-28-4

>  <URL> (508)
http://www.selleckchem.com/products/synephrine-hcl.html

$$$$
Sirtinol.cdx
csChFnd80/07292114262D

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    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    2.1000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 10 12  1  0  0  0  0
  9 10  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 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  2  0  0  0  0
  3 18  1  0  0  0  0
M  END
>  <Mol_ID> (509)
606

>  <Formula> (509)
C26H22N2O2

>  <MolWeight> (509)
394.46508

>  <Cat> (509)
S2804

>  <Name> (509)
Sirtinol

>  <Synonyms> (509)
N/A 

>  <Target> (509)
Sirtuin 

>  <Form> (509)
Free Base

>  <CAS> (509)
410536-97-9

>  <URL> (509)
http://www.selleckchem.com/products/sirtinol.html

$$$$
Bindarit.cdx
csChFnd80/07292114262D

 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
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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
 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
 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> (510)
607

>  <Formula> (510)
C19H20N2O3

>  <MolWeight> (510)
324.3737

>  <Cat> (510)
S3032

>  <Name> (510)
Bindarit

>  <Synonyms> (510)
N/A 

>  <Target> (510)
Others

>  <Form> (510)
Free Base

>  <CAS> (510)
130641-38-2

>  <URL> (510)
http://www.selleckchem.com/products/bindarit.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/07292114262D

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   10.3645    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5769    5.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    8.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  1  0  0  0
  7 16  1  1  0  0  0
  1 17  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 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
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 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> (511)
608

>  <Formula> (511)
C26H32N2O

>  <MolWeight> (511)
388.54508

>  <Cat> (511)
S2803

>  <Name> (511)
Galeterone (TOK-001)

>  <Synonyms> (511)
VN124-1 

>  <Target> (511)
Androgen Receptor, P450

>  <Form> (511)
Free Base

>  <CAS> (511)
851983-85-2

>  <URL> (511)
http://www.selleckchem.com/products/galeterone-tok-001.html

$$$$
Aminoglutethimide .cdx
csChFnd80/07292114262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.0282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (512)
609

>  <Formula> (512)
C13H16N2O2

>  <MolWeight> (512)
232.27834

>  <Cat> (512)
S1672

>  <Name> (512)
Aminoglutethimide (Cytadren)

>  <Synonyms> (512)
N/A

>  <Target> (512)
Aromatase

>  <Form> (512)
Free Base

>  <CAS> (512)
125-84-8

>  <URL> (512)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/07292114262D

 53 58  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (513)
610

>  <Formula> (513)
C41H42N4O8

>  <MolWeight> (513)
718.79418

>  <Cat> (513)
S1786

>  <Name> (513)
Verteporfin (Visudyne)

>  <Synonyms> (513)
Visudyne

>  <Target> (513)
5-alpha Reductase 

>  <Form> (513)
Free Base

>  <CAS> (513)
129497-78-5

>  <URL> (513)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (514)
611

>  <Formula> (514)
C38H54N6O11S

>  <MolWeight> (514)
802.93396

>  <Cat> (514)
S1457

>  <Name> (514)
Atazanavir sulfate

>  <Synonyms> (514)
BMS-232632-05, Reyataz 

>  <Target> (514)
HIV Protease

>  <Form> (514)
Sulfate

>  <CAS> (514)
229975-97-7

>  <URL> (514)
http://www.selleckchem.com/products/Atazanavir.html

$$$$
AZD4547.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (515)
612

>  <Formula> (515)
C26H33N5O3

>  <MolWeight> (515)
463.57192

>  <Cat> (515)
S2801

>  <Name> (515)
AZD4547

>  <Synonyms> (515)
N/A 

>  <Target> (515)
FGFR

>  <Form> (515)
Free Base

>  <CAS> (515)
1035270-39-3

>  <URL> (515)
http://www.selleckchem.com/products/azd4547.html

$$$$
GDC-0068.cdx
csChFnd80/07292114262D

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 14  7  1  0  0  0  0
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M  END
>  <Mol_ID> (520)
620

>  <Formula> (520)
C24H26N6O2S

>  <MolWeight> (520)
462.56724

>  <Cat> (520)
S2806

>  <Name> (520)
CEP33779

>  <Synonyms> (520)
N/A

>  <Target> (520)
JAK

>  <Form> (520)
Free Base

>  <CAS> (520)
1257704-57-6

>  <URL> (520)
http://www.selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/07292114262D

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 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (521)
621

>  <Formula> (521)
C15H15N3O2

>  <MolWeight> (521)
269.2985

>  <Cat> (521)
S2818

>  <Name> (521)
CI994 (Tacedinaline)

>  <Synonyms> (521)
PD-123654 

>  <Target> (521)
HDAC

>  <Form> (521)
Free Base

>  <CAS> (521)
112522-64-2

>  <URL> (521)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Pravastatin sodium.cdx
csChFnd80/07292114262D

 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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    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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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 10  5  1  0  0  0  0
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 10 14  1  1  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (522)
622

>  <Formula> (522)
C23H35NaO7

>  <MolWeight> (522)
446.50957

>  <Cat> (522)
S3036

>  <Name> (522)
Pravastatin sodium

>  <Synonyms> (522)
Selektine 

>  <Target> (522)
HMG-CoA Reductase

>  <Form> (522)
Free Base

>  <CAS> (522)
81131-70-6

>  <URL> (522)
http://www.selleckchem.com/products/pravastatin-pravachol.html

$$$$
Daunomycin HCL.cdx
csChFnd80/07292114262D

 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
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    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (523)
623

>  <Formula> (523)
C27H30ClNO10

>  <MolWeight> (523)
563.9808

>  <Cat> (523)
S3035

>  <Name> (523)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (523)
N/A 

>  <Target> (523)
Telomerase

>  <Form> (523)
Hydrochloride

>  <CAS> (523)
23541-50-6

>  <URL> (523)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/07292114262D

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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (524)
624

>  <Formula> (524)
C23H25ClN6O3

>  <MolWeight> (524)
468.936

>  <Cat> (524)
S2820

>  <Name> (524)
NVP-TAE226

>  <Synonyms> (524)
N/A 

>  <Target> (524)
FAK

>  <Form> (524)
Free Base

>  <CAS> (524)
761437-28-9

>  <URL> (524)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/07292114262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
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  9 15  1  0  0  0  0
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 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> (525)
625

>  <Formula> (525)
C15H10O7

>  <MolWeight> (525)
302.2357

>  <Cat> (525)
S2391

>  <Name> (525)
Quercetin (Sophoretin)

>  <Synonyms> (525)
Meletin, Quercetine

>  <Target> (525)
PI3K, PKC, Src, Sirtuin

>  <Form> (525)
Free Base

>  <CAS> (525)
117-39-5

>  <URL> (525)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/07292114262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (526)
628

>  <Formula> (526)
C15H12O5

>  <MolWeight> (526)
272.25278

>  <Cat> (526)
S2394

>  <Name> (526)
Naringenin

>  <Synonyms> (526)
N/A

>  <Target> (526)
P450

>  <Form> (526)
Free Base

>  <CAS> (526)
480-41-1

>  <URL> (526)
http://www.selleckchem.com/products/Naringenin.html

$$$$
Salidroside.cdx
csChFnd80/07292114262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 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
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (527)
629

>  <Formula> (527)
C14H20O7

>  <MolWeight> (527)
300.3044

>  <Cat> (527)
S2396

>  <Name> (527)
Salidroside (Rhodioloside)

>  <Synonyms> (527)
Rhodioloside

>  <Target> (527)
Others

>  <Form> (527)
Free Base

>  <CAS> (527)
10338-51-9

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

$$$$
Palmatine hydrochloride.cdx
csChFnd80/07292114262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (528)
630

>  <Formula> (528)
C21H22ClNO4

>  <MolWeight> (528)
387.85668

>  <Cat> (528)
S2397

>  <Name> (528)
Palmatine chloride

>  <Synonyms> (528)
Palmatine hydrochloride

>  <Target> (528)
Others

>  <Form> (528)
Chloride

>  <CAS> (528)
10605-02-4

>  <URL> (528)
http://www.selleckchem.com/products/Palmatine-chloride.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/07292114262D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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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
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 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 14  1  0  0  0  0
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 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> (529)
633

>  <Formula> (529)
C33H34N6O6

>  <MolWeight> (529)
610.65966

>  <Cat> (529)
S2037

>  <Name> (529)
Candesartan cilexetil (Atacand)

>  <Synonyms> (529)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (529)
RAAS

>  <Form> (529)
Free Base

>  <CAS> (529)
145040-37-5

>  <URL> (529)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
mestranol.cdx
csChFnd80/07292114262D

 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
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  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
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    9.8101    6.0326    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  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> (530)
636

>  <Formula> (530)
C21H26O2

>  <MolWeight> (530)
310.42994

>  <Cat> (530)
S2125

>  <Name> (530)
Mestranol

>  <Synonyms> (530)
N/A

>  <Target> (530)
NULL

>  <Form> (530)
Free Base

>  <CAS> (530)
72-33-3

>  <URL> (530)
http://www.selleckchem.com/products/Mestranol.html

$$$$
Naftopidil.cdx
csChFnd80/07292114262D

 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
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    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
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   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> (531)
637

>  <Formula> (531)
C24H28N2O3

>  <MolWeight> (531)
392.49072

>  <Cat> (531)
S2126

>  <Name> (531)
Naftopidil (Flivas)

>  <Synonyms> (531)
KT-611, BM-15275 

>  <Target> (531)
Adrenergic Receptor

>  <Form> (531)
Free Base

>  <CAS> (531)
57149-07-2

>  <URL> (531)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/07292114262D

 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
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    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
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   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> (532)
638

>  <Formula> (532)
C16H21NO3

>  <MolWeight> (532)
275.34284

>  <Cat> (532)
S2127

>  <Name> (532)
S-(+)-Rolipram

>  <Synonyms> (532)
N/A

>  <Target> (532)
PDE

>  <Form> (532)
Free Base

>  <CAS> (532)
85416-73-5

>  <URL> (532)
http://www.selleckchem.com/products/sRolipram.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/07292114262D

 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
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   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7364    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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639

>  <Formula> (533)
C34H50N2O11S

>  <MolWeight> (533)
694.8326

>  <Cat> (533)
S2130

>  <Name> (533)
Atropine sulfate monohydrate

>  <Synonyms> (533)
Tropine 

>  <Target> (533)
AChR

>  <Form> (533)
Sulfate monohydrate

>  <CAS> (533)
5908-99-6

>  <URL> (533)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

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C17H14Cl2F2N2O3

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Roflumilast (Daxas)

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Daxas

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PDE

>  <Form> (534)
Free Base

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162401-32-3

>  <URL> (534)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

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csChFnd80/07292114262D

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641

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C21H19ClN4O4

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S1164

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E7080 (Lenvatinib)

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N/A

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VEGFR

>  <Form> (535)
Free Base

>  <CAS> (535)
417716-92-8

>  <URL> (535)
http://www.selleckchem.com/products/E7080.html

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AZD8330.cdx
csChFnd80/07292114262D

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C16H17FIN3O4

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AZD8330

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N/A 

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MEK

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Free Base

>  <CAS> (536)
869357-68-6

>  <URL> (536)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
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M  END
>  <Mol_ID> (537)
644

>  <Formula> (537)
C24H31FO6

>  <MolWeight> (537)
434.4977432

>  <Cat> (537)
S3124

>  <Name> (537)
Dexamethasone acetate

>  <Synonyms> (537)
N/A

>  <Target> (537)
IL Receptor,Autophagy

>  <Form> (537)
Free Base

>  <CAS> (537)
1177-87-3

>  <URL> (537)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
Ethynodiol diacetate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (538)
645

>  <Formula> (538)
C24H32O4

>  <MolWeight> (538)
384.50848

>  <Cat> (538)
S3160

>  <Name> (538)
Ethynodiol diacetate

>  <Synonyms> (538)
N/A 

>  <Target> (538)
Estrogen/progestogen Receptor

>  <Form> (538)
Free Base

>  <CAS> (538)
297-76-7

>  <URL> (538)
http://www.selleckchem.com/products/ethynodiol-diacetate.html

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (539)
646

>  <Formula> (539)
C17H22ClNO

>  <MolWeight> (539)
291.81568

>  <Cat> (539)
S3175

>  <Name> (539)
Atomoxetine HCl

>  <Synonyms> (539)
N/A 

>  <Target> (539)
5-HT Receptor

>  <Form> (539)
hydrochloride

>  <CAS> (539)
82248-59-7

>  <URL> (539)
http://www.selleckchem.com/products/atomoxetine-hydrochloride.html

$$$$
BRL54443.cdx
csChFnd80/07292114262D

 17 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (540)
647

>  <Formula> (540)
C14H18N2O

>  <MolWeight> (540)
230.30552

>  <Cat> (540)
S2852

>  <Name> (540)
BRL 54443

>  <Synonyms> (540)
N/A 

>  <Target> (540)
5-HT Receptor

>  <Form> (540)
Free Base

>  <CAS> (540)
57477-39-1

>  <URL> (540)
http://www.selleckchem.com/products/brl-54443.html

$$$$
GSK 1292263.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (541)
648

>  <Formula> (541)
C23H28N4O4S

>  <MolWeight> (541)
456.55782

>  <Cat> (541)
S2149

>  <Name> (541)
GSK1292263

>  <Synonyms> (541)
N/A

>  <Target> (541)
GPR 

>  <Form> (541)
Free Base

>  <CAS> (541)
1032823-75-8

>  <URL> (541)
http://www.selleckchem.com/products/GSK1292263.html

$$$$
Moguisteine.cdx
csChFnd80/07292114262D

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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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  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 11  1  0  0  0  0
 12 16  1  0  0  0  0
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 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> (542)
650

>  <Formula> (542)
C16H21NO5S

>  <MolWeight> (542)
339.40664

>  <Cat> (542)
S3104

>  <Name> (542)
Moguisteine

>  <Synonyms> (542)
N/A 

>  <Target> (542)
Others

>  <Form> (542)
Free Base

>  <CAS> (542)
119637-67-1

>  <URL> (542)
http://www.selleckchem.com/products/moguisteine.html

$$$$
Nadifloxacin.cdx
csChFnd80/07292114262D

 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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    3.6373    6.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.1002    0.0000 N   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
  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
 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> (543)
651

>  <Formula> (543)
C19H21FN2O4

>  <MolWeight> (543)
360.3794432

>  <Cat> (543)
S3105

>  <Name> (543)
Nadifloxacin

>  <Synonyms> (543)
Nadixa 

>  <Target> (543)
Antifection

>  <Form> (543)
Free Base

>  <CAS> (543)
124858-35-1

>  <URL> (543)
http://www.selleckchem.com/products/nadifloxacin.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/07292114262D

 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
    8.8696    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4972    0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    2.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7720    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 15 16  2  0  0  0  0
 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
 10 21  2  0  0  0  0
 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (544)
652

>  <Formula> (544)
C20H24ClN

>  <MolWeight> (544)
313.86426

>  <Cat> (544)
S3183

>  <Name> (544)
Amitriptyline HCl 

>  <Synonyms> (544)
N/A 

>  <Target> (544)
5-HT Receptor

>  <Form> (544)
hydrochloride

>  <CAS> (544)
549-18-8

>  <URL> (544)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

$$$$
LDE225.cdx
csChFnd80/07292114262D

 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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    1.4000    7.2662    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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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (545)
653

>  <Formula> (545)
C26H26F3N3O3

>  <MolWeight> (545)
485.4981496

>  <Cat> (545)
S2151

>  <Name> (545)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (545)
N/A 

>  <Target> (545)
Smoothened

>  <Form> (545)
Free Base

>  <CAS> (545)
956697-53-3

>  <URL> (545)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Dabigatran etexilate.cdx
csChFnd80/07292114262D

 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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654

>  <Formula> (546)
C34H41N7O5

>  <MolWeight> (546)
627.73324

>  <Cat> (546)
S2154

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BIBR-1048 (Dabigatran)

>  <Synonyms> (546)
N/A 

>  <Target> (546)
Thrombin

>  <Form> (546)
Free Base

>  <CAS> (546)
211915-06-9

>  <URL> (546)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$
KW2449.cdx
csChFnd80/07292114262D

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655

>  <Formula> (547)
C20H20N4O

>  <MolWeight> (547)
332.399

>  <Cat> (547)
S2158

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KW 2449

>  <Synonyms> (547)
N/A

>  <Target> (547)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (547)
Free Base

>  <CAS> (547)
1000669-72-6

>  <URL> (547)
http://www.selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
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657

>  <Formula> (548)
C24H16F6N6O

>  <MolWeight> (548)
518.4138592

>  <Cat> (548)
S2161

>  <Name> (548)
RAF265 (CHIR-265)

>  <Synonyms> (548)
N/A 

>  <Target> (548)
Raf, VEGFR

>  <Form> (548)
Free Base

>  <CAS> (548)
927880-90-8

>  <URL> (548)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$

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>  <Mol_ID> (549)
658

>  <Formula> (549)
C24H30ClN3O5

>  <MolWeight> (549)
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S2170

>  <Name> (549)
ITF2357 (Givinostat)

>  <Synonyms> (549)
N/A 

>  <Target> (549)
HDAC 

>  <Form> (549)
Chloride

>  <CAS> (549)
732302-99-7

>  <URL> (549)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/07292114262D

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659

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Daphnetin

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>  <Target> (550)
DNA/RNA Synthesis

>  <Form> (550)
Free Base

>  <CAS> (550)
486-35-1

>  <URL> (550)
http://www.selleckchem.com/products/Daphnetin.html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/07292114262D

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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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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (551)
660

>  <Formula> (551)
C7H17Cl2N2O3P

>  <MolWeight> (551)
279.101241

>  <Cat> (551)
S2057

>  <Name> (551)
Cyclophosphamide monohydrate

>  <Synonyms> (551)
N/A

>  <Target> (551)
DNA alkylator

>  <Form> (551)
Monohydrate

>  <CAS> (551)
6055-19-2

>  <URL> (551)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/07292114262D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (552)
661

>  <Formula> (552)
C19H20N4O

>  <MolWeight> (552)
320.3883

>  <Cat> (552)
S2178

>  <Name> (552)
AG14361

>  <Synonyms> (552)
N/A

>  <Target> (552)
PARP

>  <Form> (552)
Free Base

>  <CAS> (552)
328543-09-5

>  <URL> (552)
http://www.selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/07292114262D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (553)
662

>  <Formula> (553)
C23H25ClFN7O

>  <MolWeight> (553)
469.9423032

>  <Cat> (553)
S2179

>  <Name> (553)
Gandotinib (LY2784544)

>  <Synonyms> (553)
N/A

>  <Target> (553)
JAK 

>  <Form> (553)
Free Base

>  <CAS> (553)
1229236-86-5

>  <URL> (553)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/07292114262D

 23 23  0  0  0  0  0  0  0  0999 V2000
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (554)
663

>  <Formula> (554)
C14H19BCl2N2O4

>  <MolWeight> (554)
361.02866

>  <Cat> (554)
S2180

>  <Name> (554)
Ixazomib (MLN2238)

>  <Synonyms> (554)
N/A

>  <Target> (554)
Proteasome 

>  <Form> (554)
Free Base

>  <CAS> (554)
1072833-77-2

>  <URL> (554)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/07292114262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (555)
664

>  <Formula> (555)
C19H19ClN2

>  <MolWeight> (555)
310.82056

>  <Cat> (555)
S4012

>  <Name> (555)
Desloratadine 

>  <Synonyms> (555)
N/A

>  <Target> (555)
Histamine Receptor

>  <Form> (555)
Free Base

>  <CAS> (555)
100643-71-8

>  <URL> (555)
http://www.selleckchem.com/products/desloratadine.html

$$$$
Oxybutynin chloride.cdx
csChFnd80/07292114262D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (556)
666

>  <Formula> (556)
C22H32ClNO3

>  <MolWeight> (556)
393.94738

>  <Cat> (556)
S3117

>  <Name> (556)
Oxybutynin chloride

>  <Synonyms> (556)
N/A 

>  <Target> (556)
AChR

>  <Form> (556)
Chloride

>  <CAS> (556)
1508-65-2

>  <URL> (556)
http://www.selleckchem.com/products/oxybutynin-chloride.html

$$$$
MLN9708.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (557)
667

>  <Formula> (557)
C20H23BCl2N2O9

>  <MolWeight> (557)
517.12162

>  <Cat> (557)
S2181

>  <Name> (557)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (557)
N/A

>  <Target> (557)
Proteasome

>  <Form> (557)
Free Base

>  <CAS> (557)
1201902-80-8

>  <URL> (557)
http://www.selleckchem.com/products/MLN9708.html

$$$$
SB743921.cdx
csChFnd80/07292114262D

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 13  8  2  0  0  0  0
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M  END
>  <Mol_ID> (558)
668

>  <Formula> (558)
C31H34Cl2N2O3

>  <MolWeight> (558)
553.51926

>  <Cat> (558)
S2182

>  <Name> (558)
SB743921 HCl

>  <Synonyms> (558)
N/A

>  <Target> (558)
Kinesin

>  <Form> (558)
Hydrochloride

>  <CAS> (558)
940929-33-9

>  <URL> (558)
http://www.selleckchem.com/products/SB-743921.html

$$$$
ivermectin.cdx
csChFnd80/07292114262D

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70288-86-7

>  <URL> (559)
http://www.selleckchem.com/products/Ivermectin.html

$$$$
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63-74-1

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

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CI-1011

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P450

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Free Base

>  <CAS> (561)
166518-60-1 

>  <URL> (561)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
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csChFnd80/07292114262D

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EGFR, HER2

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Free Base

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848942-61-0

>  <URL> (562)
http://www.selleckchem.com/products/AZD8931.html

$$$$
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Free Base

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929095-18-1

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http://www.selleckchem.com/products/GSK461364.html

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N/A

>  <Target> (564)
Syk, Flt

>  <Form> (564)
Besylate

>  <CAS> (564)
841290-81-1

>  <URL> (564)
http://www.selleckchem.com/products/R406.html

$$$$
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Free Base

>  <CAS> (565)
917111-44-5

>  <URL> (565)
http://www.selleckchem.com/products/CYT997.html

$$$$
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Pim

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1025065-69-3

>  <URL> (566)
http://www.selleckchem.com/products/SGI-1776.html

$$$$
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BMS794833

>  <Target> (567)
c-Met, VEGFR

>  <Form> (567)
Free Base

>  <CAS> (567)
1174046-72-0

>  <URL> (567)
http://www.selleckchem.com/products/BMS-794833.html

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679

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C26H20F3N7O

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S2202

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NVP-BHG712

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N/A

>  <Target> (568)
VEGFR, Src, Raf, Bcr-Abl

>  <Form> (568)
Free Base

>  <CAS> (568)
940310-85-0

>  <URL> (568)
http://www.selleckchem.com/products/NVP-BHG712.html

$$$$
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680

>  <Formula> (569)
C21H22ClN3O4

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S2205

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OSI-420 (Desmethyl Erlotinib)

>  <Synonyms> (569)
CP-473420 

>  <Target> (569)
EGFR

>  <Form> (569)
Hydrochloride

>  <CAS> (569)
183320-51-6

>  <URL> (569)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

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682

>  <Formula> (570)
C19H26O3

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>  <Cat> (570)
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>  <Name> (570)
Formestane

>  <Synonyms> (570)
Lentaron(R), 17-dione, CGP-32349, NSC 282175 

>  <Target> (570)
Aromatase 

>  <Form> (570)
Free Base

>  <CAS> (570)
566-48-3

>  <URL> (570)
http://www.selleckchem.com/products/Formestane.html

$$$$
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M  END
>  <Mol_ID> (571)
684

>  <Formula> (571)
C23H26F2N2O4

>  <MolWeight> (571)
432.4603464

>  <Cat> (571)
S2215

>  <Name> (571)
DAPT (GSI-IX)

>  <Synonyms> (571)
GSI-IX

>  <Target> (571)
Gamma-secretase, Beta Amyloid

>  <Form> (571)
Free Base

>  <CAS> (571)
208255-80-5

>  <URL> (571)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Mubritinib.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (572)
685

>  <Formula> (572)
C25H23F3N4O2

>  <MolWeight> (572)
468.4709296

>  <Cat> (572)
S2216

>  <Name> (572)
Mubritinib (TAK 165)

>  <Synonyms> (572)
TAK 165, TAK165

>  <Target> (572)
HER2

>  <Form> (572)
Free Base

>  <CAS> (572)
366017-09-6

>  <URL> (572)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
irinotecan.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (573)
686

>  <Formula> (573)
C33H45ClN4O9

>  <MolWeight> (573)
677.1848

>  <Cat> (573)
S2217

>  <Name> (573)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (573)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (573)
Topoisomerase

>  <Form> (573)
HCl & trihydrat

>  <CAS> (573)
136572-09-3

>  <URL> (573)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (574)
687

>  <Formula> (574)
C16H16N6O

>  <MolWeight> (574)
308.33784

>  <Cat> (574)
S2218

>  <Name> (574)
Torkinib (PP242)

>  <Synonyms> (574)
TORKinib 

>  <Target> (574)
mTOR

>  <Form> (574)
Free Base

>  <CAS> (574)
1092351-67-1

>  <URL> (574)
http://www.selleckchem.com/products/PP242.html

$$$$
SB 590885.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (575)
689

>  <Formula> (575)
C27H27N5O2

>  <MolWeight> (575)
453.53558

>  <Cat> (575)
S2220

>  <Name> (575)
SB590885

>  <Synonyms> (575)
GSK2118436 

>  <Target> (575)
Raf

>  <Form> (575)
Free Base

>  <CAS> (575)
405554-55-4 

>  <URL> (575)
http://www.selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (576)
690

>  <Formula> (576)
C22H18O11

>  <MolWeight> (576)
458.37172

>  <Cat> (576)
S2250

>  <Name> (576)
(-)-Epigallocatechin gallate

>  <Synonyms> (576)
EGCG

>  <Target> (576)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (576)
Free Base

>  <CAS> (576)
989-51-5

>  <URL> (576)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
(+)-Usniacin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (577)
691

>  <Formula> (577)
C18H16O7

>  <MolWeight> (577)
344.31544

>  <Cat> (577)
S2252

>  <Name> (577)
(+)-Usniacin (D-Usnic acid)

>  <Synonyms> (577)
D-Usnic acid

>  <Target> (577)
Others

>  <Form> (577)
Free Base

>  <CAS> (577)
7562-61-0

>  <URL> (577)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

$$$$
4-Methylumbelliferone.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (578)
693

>  <Formula> (578)
C10H8O3

>  <MolWeight> (578)
176.16872

>  <Cat> (578)
S2256

>  <Name> (578)
4-Methylumbelliferone (4-MU)

>  <Synonyms> (578)
4-MU

>  <Target> (578)
Others

>  <Form> (578)
Free Base

>  <CAS> (578)
90-33-5

>  <URL> (578)
http://www.selleckchem.com/products/4-Methylumbelliferone(4-MU).html

$$$$
AESCULIN.cdx
csChFnd80/07292114262D

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 10  5  1  0  0  0  0
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 14 13  1  1  0  0  0
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M  END
>  <Mol_ID> (579)
694

>  <Formula> (579)
C15H16O9

>  <MolWeight> (579)
340.28214

>  <Cat> (579)
S2258

>  <Name> (579)
Aesculin (Esculin)

>  <Synonyms> (579)
Esculin

>  <Target> (579)
Others

>  <Form> (579)
Free Base

>  <CAS> (579)
531-75-9

>  <URL> (579)
http://www.selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
csChFnd80/07292114262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4772    4.2000    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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 10  4  1  0  0  0  0
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  2 13  1  6  0  0  0
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M  END
>  <Mol_ID> (580)
696

>  <Formula> (580)
C20H30O5

>  <MolWeight> (580)
350.4492

>  <Cat> (580)
S2261

>  <Name> (580)
Andrographolide

>  <Synonyms> (580)
N/A

>  <Target> (580)
NF-¦ÊB

>  <Form> (580)
Free Base

>  <CAS> (580)
5508-58-7

>  <URL> (580)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/07292114262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 10  4  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
 15 16  1  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (581)
697

>  <Formula> (581)
C15H10O5

>  <MolWeight> (581)
270.2369

>  <Cat> (581)
S2262

>  <Name> (581)
Apigenin

>  <Synonyms> (581)
N/A

>  <Target> (581)
P450

>  <Form> (581)
Free Base

>  <CAS> (581)
520-36-5

>  <URL> (581)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/07292114262D

 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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    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0538    4.1951    0.0000 O   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> (582)
698

>  <Formula> (582)
C12H16O7

>  <MolWeight> (582)
272.25124

>  <Cat> (582)
S2263

>  <Name> (582)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (582)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (582)
Estrogen/progestogen Receptor

>  <Form> (582)
Free Base

>  <CAS> (582)
497-76-7

>  <URL> (582)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Ipriflavone.cdx
csChFnd80/07292114262D

 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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 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (583)
699

>  <Formula> (583)
C18H16O3

>  <MolWeight> (583)
280.31784

>  <Cat> (583)
S2422

>  <Name> (583)
Ipriflavone

>  <Synonyms> (583)
N/A 

>  <Target> (583)
Others

>  <Form> (583)
Free Base

>  <CAS> (583)
35212-22-7

>  <URL> (583)
http://www.selleckchem.com/products/ipriflavone.html

$$$$
Asiatic acid.cdx
csChFnd80/07292114262D

 38 42  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (584)
700

>  <Formula> (584)
C30H48O5

>  <MolWeight> (584)
488.69912

>  <Cat> (584)
S2266

>  <Name> (584)
Asiatic acid

>  <Synonyms> (584)
N/A

>  <Target> (584)
p38 MAPK

>  <Form> (584)
Free Base

>  <CAS> (584)
464-92-6

>  <URL> (584)
http://www.selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (585)
701

>  <Formula> (585)
C15H10O5

>  <MolWeight> (585)
270.2369

>  <Cat> (585)
S2268

>  <Name> (585)
Baicalein

>  <Synonyms> (585)
N/A

>  <Target> (585)
P450

>  <Form> (585)
Free Base

>  <CAS> (585)
491-67-8

>  <URL> (585)
http://www.selleckchem.com/products/Baicalein.html

$$$$
PNU200577.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (586)
703

>  <Formula> (586)
C22H31NO2

>  <MolWeight> (586)
341.48704

>  <Cat> (586)
S2659

>  <Name> (586)
5-hydroxymethyl tolterodine (PNU 200577)

>  <Synonyms> (586)
N/A

>  <Target> (586)
AChR 

>  <Form> (586)
Free Base

>  <CAS> (586)
207679-81-0

>  <URL> (586)
http://www.selleckchem.com/products/5-hydroxymethyl-tolterodine-pnu-200577.html

$$$$
Baicalin.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (587)
704

>  <Formula> (587)
C21H18O11

>  <MolWeight> (587)
446.36102

>  <Cat> (587)
S2269

>  <Name> (587)
Baicalin

>  <Synonyms> (587)
N/A

>  <Target> (587)
GABA Receptor

>  <Form> (587)
Free Base

>  <CAS> (587)
21967-41-9

>  <URL> (587)
http://www.selleckchem.com/products/Baicalin.html

$$$$

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   12.8488    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414    2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
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  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 10 17  2  0  0  0  0
 11 18  1  1  0  0  0
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  8 20  1  1  0  0  0
  3 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  6  0  0  0
  4 24  1  6  0  0  0
  1 25  1  6  0  0  0
  2 26  1  6  0  0  0
 21 27  1  0  0  0  0
  8 28  1  6  0  0  0
  7 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
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 46 41  1  0  0  0  0
 45 47  1  1  0  0  0
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 44 50  1  6  0  0  0
 49 51  1  0  0  0  0
  5 52  1  1  0  0  0
 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (588)
705

>  <Formula> (588)
C38H72N2O12

>  <MolWeight> (588)
748.98448

>  <Cat> (588)
s1835

>  <Name> (588)
Azithromycin

>  <Synonyms> (588)
CP-62993, XZ-450

>  <Target> (588)
autophagy

>  <Form> (588)
Free Base

>  <CAS> (588)
83905-01-5

>  <URL> (588)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
VX 765.cdx
csChFnd80/07292114262D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    7.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9517    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.8191    3.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    5.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    3.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0396    5.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    5.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  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> (589)
706

>  <Formula> (589)
C24H33ClN4O6

>  <MolWeight> (589)
508.99502

>  <Cat> (589)
S2228

>  <Name> (589)
Belnacasan (VX-765)

>  <Synonyms> (589)
N/A

>  <Target> (589)
Caspase

>  <Form> (589)
Free Base

>  <CAS> (589)
273404-37-8

>  <URL> (589)
http://www.selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/07292114262D

 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
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8903    0.0000 H   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
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6951    0.0000 H   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
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (590)
707

>  <Formula> (590)
C14H16O9

>  <MolWeight> (590)
328.27144

>  <Cat> (590)
S2270

>  <Name> (590)
Bergenin (Cuscutin)

>  <Synonyms> (590)
Cuscutin

>  <Target> (590)
Others

>  <Form> (590)
Free Base

>  <CAS> (590)
477-90-7

>  <URL> (590)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/07292114262D

 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> (591)
708

>  <Formula> (591)
C20H18ClNO4

>  <MolWeight> (591)
371.81422

>  <Cat> (591)
S2271

>  <Name> (591)
Berberine chloride

>  <Synonyms> (591)
N/A

>  <Target> (591)
Antifection

>  <Form> (591)
chloride

>  <CAS> (591)
633-65-8

>  <URL> (591)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Caffeic acid.cdx
csChFnd80/07292114262D

 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> (592)
710

>  <Formula> (592)
C9H8O4

>  <MolWeight> (592)
180.15742

>  <Cat> (592)
S2277

>  <Name> (592)
Caffeic acid

>  <Synonyms> (592)
N/A

>  <Target> (592)
Others

>  <Form> (592)
Free Base

>  <CAS> (592)
331-39-5

>  <URL> (592)
http://www.selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/07292114262D

 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
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>  <Mol_ID> (593)
711

>  <Formula> (593)
C16H18O9

>  <MolWeight> (593)
354.30872

>  <Cat> (593)
S2280

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Chlorogenic acid

>  <Synonyms> (593)
N/A

>  <Target> (593)
Others

>  <Form> (593)
Free Base

>  <CAS> (593)
327-97-9

>  <URL> (593)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Chrysin.cdx
csChFnd80/07292114262D

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712

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C15H10O4

>  <MolWeight> (594)
254.2375

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S2281

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Chrysin

>  <Synonyms> (594)
N/A

>  <Target> (594)
Others

>  <Form> (594)
Free Base

>  <CAS> (594)
480-40-0

>  <URL> (594)
http://www.selleckchem.com/products/Chrysin.html

$$$$
Cryptotanshinone.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (595)
714

>  <Formula> (595)
C19H20O3

>  <MolWeight> (595)
296.3603

>  <Cat> (595)
S2285

>  <Name> (595)
Cryptotanshinone

>  <Synonyms> (595)
N/A

>  <Target> (595)
STAT

>  <Form> (595)
Free Base

>  <CAS> (595)
35825-57-1

>  <URL> (595)
http://www.selleckchem.com/products/Cryptotanshinone.html

$$$$
Cyclosporin A.cdx
csChFnd80/07292114262D

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 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 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
 24 49  2  0  0  0  0
 23 50  1  0  0  0  0
 29 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 57 73  1  0  0  0  0
 58 74  2  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
 61 78  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 63 82  1  0  0  0  0
 82 22  1  0  0  0  0
 82 83  2  0  0  0  0
 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (596)
716

>  <Formula> (596)
C62H111N11O12

>  <MolWeight> (596)
1202.61124

>  <Cat> (596)
S2286

>  <Name> (596)
Cyclosporin A

>  <Synonyms> (596)
Cyclosporine A

>  <Target> (596)
phosphatase

>  <Form> (596)
Free Base

>  <CAS> (596)
59865-13-3

>  <URL> (596)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
Cytisine.cdx
csChFnd80/07292114262D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3899    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  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  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> (597)
717

>  <Formula> (597)
C11H14N2O

>  <MolWeight> (597)
190.24166

>  <Cat> (597)
S2287

>  <Name> (597)
Cytisine

>  <Synonyms> (597)
Baphitoxine,Sophorine

>  <Target> (597)
AChR

>  <Form> (597)
Free Base

>  <CAS> (597)
485-35-8 

>  <URL> (597)
http://www.selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
dihydroartemisinin.cdx
csChFnd80/07292114262D

 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> (598)
718

>  <Formula> (598)
C15H24O5

>  <MolWeight> (598)
284.34806

>  <Cat> (598)
S2290

>  <Name> (598)
Dihydroartemisinin (DHA)

>  <Synonyms> (598)
N/A 

>  <Target> (598)
Others

>  <Form> (598)
Free Base

>  <CAS> (598)
71939-50-9

>  <URL> (598)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
Emodin.cdx
csChFnd80/07292114262D

 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> (599)
720

>  <Formula> (599)
C15H10O5

>  <MolWeight> (599)
270.2369

>  <Cat> (599)
S2295

>  <Name> (599)
Emodin

>  <Synonyms> (599)
N/A

>  <Target> (599)
Dehydrogenase

>  <Form> (599)
Free Base

>  <CAS> (599)
518-82-1

>  <URL> (599)
http://www.selleckchem.com/products/Emodin.html

$$$$
Enoxolone.cdx
csChFnd80/07292114262D

 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> (600)
721

>  <Formula> (600)
C30H46O4

>  <MolWeight> (600)
470.68384

>  <Cat> (600)
S2296

>  <Name> (600)
Enoxolone (Glycyrrhetin)

>  <Synonyms> (600)
Glycyrrhetin, Uralenic acid 

>  <Target> (600)
Dehydrogenase

>  <Form> (600)
Free Base

>  <CAS> (600)
471-53-4

>  <URL> (600)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/07292114262D

 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
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  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
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 14 15  1  0  0  0  0
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  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
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 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (601)
722

>  <Formula> (601)
C20H16N2O5

>  <MolWeight> (601)
364.35144

>  <Cat> (601)
S2423

>  <Name> (601)
10-Hydroxycamptothecin

>  <Synonyms> (601)
N/A 

>  <Target> (601)
Topoisomerase

>  <Form> (601)
Free Base

>  <CAS> (601)
19685-09-7

>  <URL> (601)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/07292114262D

 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
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (602)
723

>  <Formula> (602)
C15H10O6

>  <MolWeight> (602)
286.2363

>  <Cat> (602)
S2298

>  <Name> (602)
Fisetin (Fustel)

>  <Synonyms> (602)
Fustel, Viset

>  <Target> (602)
Sirtuin

>  <Form> (602)
Free Base

>  <CAS> (602)
528-48-3

>  <URL> (602)
http://www.selleckchem.com/products/Fisetin(Fustel).html

$$$$
Formononetin.cdx
csChFnd80/07292114262D

 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
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    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (603)
724

>  <Formula> (603)
C16H12O4

>  <MolWeight> (603)
268.26408

>  <Cat> (603)
S2299

>  <Name> (603)
Formononetin (Formononetol)

>  <Synonyms> (603)
Biochanin B, Formononetol 

>  <Target> (603)
Others

>  <Form> (603)
Free Base

>  <CAS> (603)
485-72-3

>  <URL> (603)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

$$$$
Fumalic acid.cdx
csChFnd80/07292114262D

 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
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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M  END
>  <Mol_ID> (604)
725

>  <Formula> (604)
C10H10O4

>  <MolWeight> (604)
194.184

>  <Cat> (604)
S2300

>  <Name> (604)
Fumalic acid (Ferulic acid)

>  <Synonyms> (604)
Ferulic acid

>  <Target> (604)
Others

>  <Form> (604)
Free Base

>  <CAS> (604)
1135-24-6

>  <URL> (604)
http://www.selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/07292114262D

 61 67  0  0  0  0  0  0  0  0999 V2000
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   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
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M  END
>  <Mol_ID> (605)
726

>  <Formula> (605)
C42H62O16

>  <MolWeight> (605)
822.93208

>  <Cat> (605)
S2302

>  <Name> (605)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (605)
N/A

>  <Target> (605)
Others

>  <Form> (605)
Free Base

>  <CAS> (605)
1405-86-3

>  <URL> (605)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Gramine.cdx
csChFnd80/07292114262D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (606)
727

>  <Formula> (606)
C11H14N2

>  <MolWeight> (606)
174.24226

>  <Cat> (606)
S2304

>  <Name> (606)
Gramine

>  <Synonyms> (606)
N/A

>  <Target> (606)
Others

>  <Form> (606)
Free Base

>  <CAS> (606)
87-52-5

>  <URL> (606)
http://www.selleckchem.com/products/Gramine.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (607)
728

>  <Formula> (607)
C47H80O17

>  <MolWeight> (607)
917.1279

>  <Cat> (607)
S2306

>  <Name> (607)
Gynostemma Extract

>  <Synonyms> (607)
N/A

>  <Target> (607)
Others

>  <Form> (607)
Free Base

>  <CAS> (607)
80321-63-7 

>  <URL> (607)
http://www.selleckchem.com/products/Gynostemma-Extract.html

$$$$
Tolbutamide.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (608)
730

>  <Formula> (608)
C12H18N2O3S

>  <MolWeight> (608)
270.34792

>  <Cat> (608)
S2443

>  <Name> (608)
Tolbutamide

>  <Synonyms> (608)
N/A 

>  <Target> (608)
Potassium Channel 

>  <Form> (608)
Free Base

>  <CAS> (608)
64-77-7

>  <URL> (608)
http://www.selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/07292114262D

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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (609)
731

>  <Formula> (609)
C16H14O6

>  <MolWeight> (609)
302.27876

>  <Cat> (609)
S2308

>  <Name> (609)
Hesperetin

>  <Synonyms> (609)
N/A

>  <Target> (609)
Histamine Receptor

>  <Form> (609)
Free Base

>  <CAS> (609)
520-33-2

>  <URL> (609)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/07292114262D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5408   10.4927    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (610)
732

>  <Formula> (610)
C28H34O15

>  <MolWeight> (610)
610.56056

>  <Cat> (610)
S2309

>  <Name> (610)
Hesperidin

>  <Synonyms> (610)
N/A

>  <Target> (610)
NULL

>  <Form> (610)
Free Base

>  <CAS> (610)
520-26-3

>  <URL> (610)
http://www.selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/07292114262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (611)
733

>  <Formula> (611)
C18H18O2

>  <MolWeight> (611)
266.33432

>  <Cat> (611)
S2310

>  <Name> (611)
Honokiol

>  <Synonyms> (611)
N/A

>  <Target> (611)
Akt, MEK

>  <Form> (611)
Free Base

>  <CAS> (611)
35354-74-6

>  <URL> (611)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/07292114262D

 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
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  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  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
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 22 27  1  6  0  0  0
 22 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
M  END
>  <Mol_ID> (612)
734

>  <Formula> (612)
C24H40O4

>  <MolWeight> (612)
392.572

>  <Cat> (612)
S2311

>  <Name> (612)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (612)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA 

>  <Target> (612)
Others

>  <Form> (612)
Free Base

>  <CAS> (612)
83-49-8

>  <URL> (612)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Icariin.cdx
csChFnd80/07292114262D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1202    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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735

>  <Formula> (613)
C33H40O15

>  <MolWeight> (613)
676.6617

>  <Cat> (613)
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>  <Name> (613)
Icariin

>  <Synonyms> (613)
N/A

>  <Target> (613)
PDE

>  <Form> (613)
Free Base

>  <CAS> (613)
489-32-7

>  <URL> (613)
http://www.selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (614)
736

>  <Formula> (614)
C9H9NO

>  <MolWeight> (614)
147.17386

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S2313

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Indole-3-carbinol

>  <Synonyms> (614)
N/A

>  <Target> (614)
NF-¦ÊB

>  <Form> (614)
Free Base

>  <CAS> (614)
700-06-1

>  <URL> (614)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (615)
737

>  <Formula> (615)
C15H10O6

>  <MolWeight> (615)
286.2363

>  <Cat> (615)
S2314

>  <Name> (615)
Kaempferol

>  <Synonyms> (615)
N/A

>  <Target> (615)
Estrogen/progestogen Receptor modulator

>  <Form> (615)
Free Base

>  <CAS> (615)
520-18-3

>  <URL> (615)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
Limonin.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (616)
740

>  <Formula> (616)
C26H30O8

>  <MolWeight> (616)
470.5116

>  <Cat> (616)
S2319

>  <Name> (616)
Limonin

>  <Synonyms> (616)
N/A

>  <Target> (616)
Others

>  <Form> (616)
Free Base

>  <CAS> (616)
1180-71-8

>  <URL> (616)
http://www.selleckchem.com/products/Limonin.html

$$$$
Luteolin.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (617)
741

>  <Formula> (617)
C15H10O6

>  <MolWeight> (617)
286.2363

>  <Cat> (617)
S2320

>  <Name> (617)
Luteolin

>  <Synonyms> (617)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (617)
PDE

>  <Form> (617)
Free Base

>  <CAS> (617)
491-70-3 

>  <URL> (617)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
Magnolol.cdx
csChFnd80/07292114262D

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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (618)
742

>  <Formula> (618)
C18H18O2

>  <MolWeight> (618)
266.33432

>  <Cat> (618)
S2321

>  <Name> (618)
Magnolol

>  <Synonyms> (618)
2,2'-Bichavicol

>  <Target> (618)
NF-¦ÊB

>  <Form> (618)
Free Base

>  <CAS> (618)
528-43-8

>  <URL> (618)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
matrine.cdx
csChFnd80/07292114262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (619)
743

>  <Formula> (619)
C15H24N2O

>  <MolWeight> (619)
248.36386

>  <Cat> (619)
S2322

>  <Name> (619)
Matrine ((+)-Matrine)

>  <Synonyms> (619)
(+)-Matrine

>  <Target> (619)
Opioid Receptor

>  <Form> (619)
Free Base

>  <CAS> (619)
519-02-8 

>  <URL> (619)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

$$$$
Morin.cdx
csChFnd80/07292114262D

 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> (620)
744

>  <Formula> (620)
C15H12O8

>  <MolWeight> (620)
320.25098

>  <Cat> (620)
S2325

>  <Name> (620)
Morin hydrate (Aurantica)

>  <Synonyms> (620)
N/A

>  <Target> (620)
Others

>  <Form> (620)
Hydrate

>  <CAS> (620)
6202-27-3

>  <URL> (620)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Myricetin.cdx
csChFnd80/07292114262D

 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> (621)
745

>  <Formula> (621)
C15H10O8

>  <MolWeight> (621)
318.2351

>  <Cat> (621)
S2326

>  <Name> (621)
Myricetin (Cannabiscetin)

>  <Synonyms> (621)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (621)
NULL

>  <Form> (621)
Free Base

>  <CAS> (621)
529-44-2

>  <URL> (621)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Myricitrin.cdx
csChFnd80/07292114262D

 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> (622)
746

>  <Formula> (622)
C21H20O12

>  <MolWeight> (622)
464.3763

>  <Cat> (622)
S2327

>  <Name> (622)
Myricitrin (Myricitrine)

>  <Synonyms> (622)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (622)
PKC

>  <Form> (622)
Free Base

>  <CAS> (622)
17912-87-7

>  <URL> (622)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Nalidixic acid.cdx
csChFnd80/07292114262D

 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> (623)
747

>  <Formula> (623)
C12H12N2O3

>  <MolWeight> (623)
232.23528

>  <Cat> (623)
S2328

>  <Name> (623)
Nalidixic acid (NegGram)

>  <Synonyms> (623)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (623)
Topoisomerase

>  <Form> (623)
Free Base

>  <CAS> (623)
389-08-2

>  <URL> (623)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Naringin.cdx
csChFnd80/07292114262D

 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
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    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
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 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> (624)
748

>  <Formula> (624)
C27H32O14

>  <MolWeight> (624)
580.53458

>  <Cat> (624)
S2329

>  <Name> (624)
Naringin (Naringoside)

>  <Synonyms> (624)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (624)
P450 (e.g. CYP17)

>  <Form> (624)
Free Base

>  <CAS> (624)
10236-47-2 

>  <URL> (624)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
Nobiletin.cdx
csChFnd80/07292114262D

 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> (625)
750

>  <Formula> (625)
C21H22O8

>  <MolWeight> (625)
402.39458

>  <Cat> (625)
S2333

>  <Name> (625)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (625)
N/A 

>  <Target> (625)
MMP

>  <Form> (625)
Free Base

>  <CAS> (625)
478-01-3

>  <URL> (625)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/07292114262D

 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
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    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
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   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> (626)
751

>  <Formula> (626)
C30H48O3

>  <MolWeight> (626)
456.70032

>  <Cat> (626)
S2334

>  <Name> (626)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (626)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (626)
Antifection

>  <Form> (626)
Free Base

>  <CAS> (626)
508-02-1

>  <URL> (626)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/07292114262D

 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> (627)
752

>  <Formula> (627)
C20H28O6

>  <MolWeight> (627)
364.43272

>  <Cat> (627)
S2335

>  <Name> (627)
Oridonin (Isodonol)

>  <Synonyms> (627)
Isodonol

>  <Target> (627)
Others

>  <Form> (627)
Free Base

>  <CAS> (627)
28957-04-2

>  <URL> (627)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

$$$$
OROTIC ACID.cdx
csChFnd80/07292114262D

 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> (628)
753

>  <Formula> (628)
C5H4N2O4

>  <MolWeight> (628)
156.09626

>  <Cat> (628)
S2336

>  <Name> (628)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (628)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (628)
Others

>  <Form> (628)
Free Base

>  <CAS> (628)
65-86-1

>  <URL> (628)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/07292114262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (629)
754

>  <Formula> (629)
C15H16O3

>  <MolWeight> (629)
244.28574

>  <Cat> (629)
S2337

>  <Name> (629)
Osthole (Osthol)

>  <Synonyms> (629)
Osthol, Ostole, Ostol

>  <Target> (629)
Others

>  <Form> (629)
Free Base

>  <CAS> (629)
484-12-8

>  <URL> (629)
http://www.selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/07292114262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (630)
755

>  <Formula> (630)
C15H24N2O2

>  <MolWeight> (630)
264.36326

>  <Cat> (630)
S2338

>  <Name> (630)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (630)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (630)
Others

>  <Form> (630)
Free Base

>  <CAS> (630)
16837-52-8 

>  <URL> (630)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/07292114262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (631)
757

>  <Formula> (631)
C15H20O3

>  <MolWeight> (631)
248.3175

>  <Cat> (631)
S2341

>  <Name> (631)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (631)
N/A 

>  <Target> (631)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (631)
Free Base

>  <CAS> (631)
20554-84-1

>  <URL> (631)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/07292114262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (632)
758

>  <Formula> (632)
C15H14O5

>  <MolWeight> (632)
274.26866

>  <Cat> (632)
S2342

>  <Name> (632)
Phloretin

>  <Synonyms> (632)
Dihydronaringenin

>  <Target> (632)
SGLT

>  <Form> (632)
Free Base

>  <CAS> (632)
60-82-2

>  <URL> (632)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Piperine.cdx
csChFnd80/07292114262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (633)
760

>  <Formula> (633)
C17H19NO3

>  <MolWeight> (633)
285.33766

>  <Cat> (633)
S2344

>  <Name> (633)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (633)
Piperin 

>  <Target> (633)
P450 (e.g. CYP17)

>  <Form> (633)
Free Base

>  <CAS> (633)
94-62-2 

>  <URL> (633)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/07292114262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (634)
761

>  <Formula> (634)
C21H20O10

>  <MolWeight> (634)
432.3775

>  <Cat> (634)
S2346

>  <Name> (634)
Puerarin (Kakonein)

>  <Synonyms> (634)
NPI-31G 

>  <Target> (634)
5-HT Receptor

>  <Form> (634)
Free Base

>  <CAS> (634)
3681-99-0

>  <URL> (634)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/07292114262D

 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> (635)
762

>  <Formula> (635)
C15H14O9

>  <MolWeight> (635)
338.26626

>  <Cat> (635)
S2347

>  <Name> (635)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (635)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (635)
Others

>  <Form> (635)
Dihydrate

>  <CAS> (635)
6151-25-3

>  <URL> (635)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/07292114262D

 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> (636)
763

>  <Formula> (636)
C18H13N3O

>  <MolWeight> (636)
287.31532

>  <Cat> (636)
S2349

>  <Name> (636)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (636)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (636)
COX

>  <Form> (636)
Free Base

>  <CAS> (636)
84-26-4

>  <URL> (636)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/07292114262D

 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
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    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
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 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> (637)
764

>  <Formula> (637)
C27H30O16

>  <MolWeight> (637)
610.5175

>  <Cat> (637)
S2350

>  <Name> (637)
Rutin (Rutoside)

>  <Synonyms> (637)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (637)
NULL

>  <Form> (637)
Free Base

>  <CAS> (637)
153-18-4

>  <URL> (637)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Salicin.cdx
csChFnd80/07292114262D

 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> (638)
765

>  <Formula> (638)
C13H18O7

>  <MolWeight> (638)
286.27782

>  <Cat> (638)
S2351

>  <Name> (638)
Salicin (Salicoside, Salicine)

>  <Synonyms> (638)
Salicoside, Salicine

>  <Target> (638)
COX

>  <Form> (638)
Free Base

>  <CAS> (638)
138-52-3

>  <URL> (638)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Sclareol.cdx
csChFnd80/07292114262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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> (639)
766

>  <Formula> (639)
C20H36O2

>  <MolWeight> (639)
308.49864

>  <Cat> (639)
S2354

>  <Name> (639)
Sclareol

>  <Synonyms> (639)
N/A

>  <Target> (639)
Others

>  <Form> (639)
Free Base

>  <CAS> (639)
515-03-7

>  <URL> (639)
http://www.selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/07292114262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (640)
767

>  <Formula> (640)
C15H12O8

>  <MolWeight> (640)
320.25098

>  <Cat> (640)
S2399

>  <Name> (640)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (640)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (640)
Others

>  <Form> (640)
Free Base

>  <CAS> (640)
27200-12-0

>  <URL> (640)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/07292114262D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (641)
768

>  <Formula> (641)
C9H9NaO5

>  <MolWeight> (641)
220.15453

>  <Cat> (641)
S2401

>  <Name> (641)
Sodium Danshensu

>  <Synonyms> (641)
N/A

>  <Target> (641)
P450

>  <Form> (641)
Sodium Salt

>  <CAS> (641)
67920-52-9

>  <URL> (641)
http://www.selleckchem.com/products/Sodium-Danshensu.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/07292114262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (642)
769

>  <Formula> (642)
C15H12O4

>  <MolWeight> (642)
256.25338

>  <Cat> (642)
S2404

>  <Name> (642)
Isoliquiritigenin

>  <Synonyms> (642)
N/A

>  <Target> (642)
Others

>  <Form> (642)
Free Base

>  <CAS> (642)
961-29-5

>  <URL> (642)
http://www.selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/07292114262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (643)
770

>  <Formula> (643)
C15H22N2O

>  <MolWeight> (643)
246.34798

>  <Cat> (643)
S2405

>  <Name> (643)
Sophocarpine

>  <Synonyms> (643)
N/A

>  <Target> (643)
Others

>  <Form> (643)
Free Base

>  <CAS> (643)
6483-15-4

>  <URL> (643)
http://www.selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (644)
771

>  <Formula> (644)
C15H10O4

>  <MolWeight> (644)
254.2375

>  <Cat> (644)
S2406

>  <Name> (644)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (644)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (644)
EGFR, mTOR

>  <Form> (644)
Free Base

>  <CAS> (644)
481-74-3

>  <URL> (644)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/07292114262D

 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> (645)
772

>  <Formula> (645)
C15H24O2

>  <MolWeight> (645)
236.34986

>  <Cat> (645)
S2407

>  <Name> (645)
Curcumol

>  <Synonyms> (645)
N/A

>  <Target> (645)
JAK

>  <Form> (645)
Free Base

>  <CAS> (645)
4871-97-0

>  <URL> (645)
http://www.selleckchem.com/products/Curcumol.html

$$$$
Astragaloside A.cdx
csChFnd80/07292114262D

 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> (646)
777

>  <Formula> (646)
C41H68O14

>  <MolWeight> (646)
784.97022

>  <Cat> (646)
S2415

>  <Name> (646)
Astragaloside A

>  <Synonyms> (646)
Cyclosiversioside F

>  <Target> (646)
Calcium Channel

>  <Form> (646)
Free Base

>  <CAS> (646)
83207-58-3

>  <URL> (646)
http://www.selleckchem.com/products/astragaloside-a.html

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/07292114262D

 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> (647)
778

>  <Formula> (647)
C7H17ClN2O2

>  <MolWeight> (647)
196.67508

>  <Cat> (647)
S2455

>  <Name> (647)
Bethanechol chloride

>  <Synonyms> (647)
N/A 

>  <Target> (647)
AChR

>  <Form> (647)
quaternary-N Chloride salt

>  <CAS> (647)
590-63-6

>  <URL> (647)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/07292114262D

 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
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    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> (648)
779

>  <Formula> (648)
C17H20Cl2N2S

>  <MolWeight> (648)
355.3251

>  <Cat> (648)
S2456

>  <Name> (648)
Chlorpromazine HCl

>  <Synonyms> (648)
Sonazine

>  <Target> (648)
Dopamine Receptor, Potassium Channel

>  <Form> (648)
Hydrochloride

>  <CAS> (648)
69-09-0

>  <URL> (648)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clonidine HCl.cdx
csChFnd80/07292114262D

 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
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  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> (649)
780

>  <Formula> (649)
C9H10Cl3N3

>  <MolWeight> (649)
266.5548

>  <Cat> (649)
S2458

>  <Name> (649)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (649)
Catapres

>  <Target> (649)
Adrenergic Receptor

>  <Form> (649)
Hydrochloride

>  <CAS> (649)
4205-91-8

>  <URL> (649)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/07292114262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 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> (650)
782

>  <Formula> (650)
C16H14O4

>  <MolWeight> (650)
270.27996

>  <Cat> (650)
S3942

>  <Name> (650)
Cardamonin

>  <Synonyms> (650)
Alpinetin chalcone

>  <Target> (650)
Calcium Channel

>  <Form> (650)
free base

>  <CAS> (650)
18956-16-6

>  <URL> (650)
http://selleckchem.com/products/cardamonin.html

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/07292114262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  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> (651)
783

>  <Formula> (651)
C19H28O2

>  <MolWeight> (651)
288.42442

>  <Cat> (651)
S2604

>  <Name> (651)
Dehydroepiandrosterone (DHEA)

>  <Synonyms> (651)
DHEA

>  <Target> (651)
Androgen Receptor

>  <Form> (651)
Free Base

>  <CAS> (651)
53-43-0

>  <URL> (651)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

$$$$
Domperidone.cdx
csChFnd80/07292114262D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0037    5.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343    5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (652)
784

>  <Formula> (652)
C22H24ClN5O2

>  <MolWeight> (652)
425.91126

>  <Cat> (652)
S2461

>  <Name> (652)
Domperidone (Motilium)

>  <Synonyms> (652)
Motilium, Motillium, Motinorm, Costi 

>  <Target> (652)
Dopamine Receptor

>  <Form> (652)
Free Base

>  <CAS> (652)
57808-66-9

>  <URL> (652)
http://www.selleckchem.com/products/Domperidone(Motilium).html

$$$$
Estriol.cdx
csChFnd80/07292114262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    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
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (653)
785

>  <Formula> (653)
C18H24O3

>  <MolWeight> (653)
288.38136

>  <Cat> (653)
S2466

>  <Name> (653)
Estriol

>  <Synonyms> (653)
Oestriol

>  <Target> (653)
Estrogen/progestogen Receptor

>  <Form> (653)
Free Base

>  <CAS> (653)
50-27-1

>  <URL> (653)
http://www.selleckchem.com/products/Estriol(Oestriol).html

$$$$
Famciclovir.cdx
csChFnd80/07292114262D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  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
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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> (654)
786

>  <Formula> (654)
C14H19N5O4

>  <MolWeight> (654)
321.33176

>  <Cat> (654)
S2467

>  <Name> (654)
Famciclovir (Famvir)

>  <Synonyms> (654)
Famvir

>  <Target> (654)
Antifection

>  <Form> (654)
Free Base

>  <CAS> (654)
104227-87-4

>  <URL> (654)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Fenbendazole.cdx
csChFnd80/07292114262D

 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> (655)
787

>  <Formula> (655)
C15H13N3O2S

>  <MolWeight> (655)
299.34762

>  <Cat> (655)
S2468

>  <Name> (655)
Fenbendazole (Panacur)

>  <Synonyms> (655)
 Panacur, Safe-Guard

>  <Target> (655)
Antifection

>  <Form> (655)
Free Base

>  <CAS> (655)
43210-67-9

>  <URL> (655)
http://www.selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Gallamine triethiodide.cdx
csChFnd80/07292114262D

 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> (656)
788

>  <Formula> (656)
C30H60I3N3O3

>  <MolWeight> (656)
891.52911

>  <Cat> (656)
S2471

>  <Name> (656)
Gallamine triethiodide (Flaxedil)

>  <Synonyms> (656)
Flaxedil

>  <Target> (656)
AChR

>  <Form> (656)
tri-quaternary-N iodide salt

>  <CAS> (656)
65-29-2

>  <URL> (656)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Hexestrol.cdx
csChFnd80/07292114262D

 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> (657)
789

>  <Formula> (657)
C18H22O2

>  <MolWeight> (657)
270.36608

>  <Cat> (657)
S2473

>  <Name> (657)
Hexestrol (Bibenzyl)

>  <Synonyms> (657)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex 

>  <Target> (657)
Estrogen/progestogen Receptor

>  <Form> (657)
Free Base

>  <CAS> (657)
84-16-2

>  <URL> (657)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

$$$$
Imatinib.cdx
csChFnd80/07292114262D

 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
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Free Base

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152459-95-5

>  <URL> (658)
http://www.selleckchem.com/products/Imatinib(STI571).html

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Gamma-secretase

>  <Form> (659)
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>  <CAS> (659)
209984-57-6

>  <URL> (659)
http://www.selleckchem.com/products/ly-411575.html

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>  <Synonyms> (660)
N/A

>  <Target> (660)
Src

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Free Base

>  <CAS> (660)
936563-96-1

>  <URL> (660)
http://www.selleckchem.com/products/pci-32765.html

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   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (665)
802

>  <Formula> (665)
C22H30Cl2N4O6

>  <MolWeight> (665)
517.4028

>  <Cat> (665)
S2485

>  <Name> (665)
Mitoxantrone 2HCl

>  <Synonyms> (665)
NSC-301739

>  <Target> (665)
Topoisomerase

>  <Form> (665)
Dihydrochloride

>  <CAS> (665)
70476-82-3

>  <URL> (665)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
Moroxydine HCl.cdx
csChFnd80/07292114262D

 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> (666)
803

>  <Formula> (666)
C6H14ClN5O

>  <MolWeight> (666)
207.66126

>  <Cat> (666)
S2486

>  <Name> (666)
Moroxydine HCl

>  <Synonyms> (666)
N/A

>  <Target> (666)
Antifection

>  <Form> (666)
Hydrochloride

>  <CAS> (666)
3160-91-6

>  <URL> (666)
http://www.selleckchem.com/products/Moroxydine-hydrochloride.html

$$$$
Mycophenolic acid.cdx
csChFnd80/07292114262D

 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> (667)
804

>  <Formula> (667)
C17H20O6

>  <MolWeight> (667)
320.3371

>  <Cat> (667)
S2487

>  <Name> (667)
Mycophenolic acid

>  <Synonyms> (667)
Mycophenolate, RS-61443

>  <Target> (667)
Dehydrogenase

>  <Form> (667)
Free Base

>  <CAS> (667)
24280-93-1

>  <URL> (667)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
nateglinide.cdx
csChFnd80/07292114262D

 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> (668)
805

>  <Formula> (668)
C19H27NO3

>  <MolWeight> (668)
317.42258

>  <Cat> (668)
S2489

>  <Name> (668)
Nateglinide (Starlix)

>  <Synonyms> (668)
Starlix

>  <Target> (668)
Potassium Channel

>  <Form> (668)
Free Base

>  <CAS> (668)
105816-04-4

>  <URL> (668)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Novobiocin sodium.cdx
csChFnd80/07292114262D

 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> (669)
807

>  <Formula> (669)
C31H35N2NaO11

>  <MolWeight> (669)
634.60617

>  <Cat> (669)
S2492

>  <Name> (669)
Novobiocin sodium (Albamycin)

>  <Synonyms> (669)
Albamycin, Cathomycin

>  <Target> (669)
Topoisomerase

>  <Form> (669)
Sodium Salt

>  <CAS> (669)
1476-53-5

>  <URL> (669)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olanzapine.cdx
csChFnd80/07292114262D

 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> (670)
808

>  <Formula> (670)
C17H20N4S

>  <MolWeight> (670)
312.4325

>  <Cat> (670)
S2493

>  <Name> (670)
Olanzapine (Zyprexa)

>  <Synonyms> (670)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (670)
5-HT Receptor, Dopamine Receptor

>  <Form> (670)
Free Base

>  <CAS> (670)
132539-06-1

>  <URL> (670)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Olopatadine HCl.cdx
csChFnd80/07292114262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (671)
809

>  <Formula> (671)
C21H24ClNO3

>  <MolWeight> (671)
373.87316

>  <Cat> (671)
S2494

>  <Name> (671)
Olopatadine hydrochloride (Opatanol)

>  <Synonyms> (671)
Opatanol, Pataday, Patanase, Allelock 

>  <Target> (671)
Histamine Receptor

>  <Form> (671)
Hydrochloride

>  <CAS> (671)
140462-76-6

>  <URL> (671)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/07292114262D

 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> (672)
810

>  <Formula> (672)
C13H12N2O2

>  <MolWeight> (672)
228.24658

>  <Cat> (672)
S2496

>  <Name> (672)
Ozagrel

>  <Synonyms> (672)
OKY 046 

>  <Target> (672)
Factor Xa

>  <Form> (672)
Free Base

>  <CAS> (672)
82571-53-7

>  <URL> (672)
http://www.selleckchem.com/products/Ozagrel.html

$$$$
Pancuronium bromide.cdx
csChFnd80/07292114262D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    6.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   13.2448    5.5951    0.0000 N   0  3  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
    1.2124    6.9927    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
    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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  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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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 16 23  1  1  0  0  0
  2 24  1  6  0  0  0
  4 25  1  6  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 18  1  0  0  0  0
 18 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 23  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
>  <Mol_ID> (673)
811

>  <Formula> (673)
C35H60Br2N2O4

>  <MolWeight> (673)
732.6699

>  <Cat> (673)
S2497

>  <Name> (673)
Pancuronium dibromide

>  <Synonyms> (673)
N/A

>  <Target> (673)
AChR

>  <Form> (673)
di-quaternary-N bromide salt

>  <CAS> (673)
15500-66-0

>  <URL> (673)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

$$$$
GSK2126458.cdx
csChFnd80/07292114262D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (674)
812

>  <Formula> (674)
C25H17F2N5O3S

>  <MolWeight> (674)
505.4959864

>  <Cat> (674)
S2658

>  <Name> (674)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (674)
N/A 

>  <Target> (674)
PI3K, mTOR

>  <Form> (674)
Free Base

>  <CAS> (674)
1086062-66-9 

>  <URL> (674)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Racecadotril.cdx
csChFnd80/07292114262D

 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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    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 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> (675)
814

>  <Formula> (675)
C21H23NO4S

>  <MolWeight> (675)
385.47662

>  <Cat> (675)
S2503

>  <Name> (675)
Racecadotril (Acetorphan)

>  <Synonyms> (675)
Acetorphan

>  <Target> (675)
Opioid Receptor

>  <Form> (675)
Free Base

>  <CAS> (675)
81110-73-8

>  <URL> (675)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Ribavirin.cdx
csChFnd80/07292114262D

 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
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    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (676)
815

>  <Formula> (676)
C8H12N4O5

>  <MolWeight> (676)
244.20468

>  <Cat> (676)
S2504

>  <Name> (676)
Ribavirin (Copegus)

>  <Synonyms> (676)
Rebetol, Ribasphere, Vilona, Virazole 

>  <Target> (676)
Antifection

>  <Form> (676)
Free Base

>  <CAS> (676)
36791-04-5

>  <URL> (676)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/07292114262D

 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
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    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
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   12.0991    8.7909    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
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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
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 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (677)
816

>  <Formula> (677)
C22H23N3O7S

>  <MolWeight> (677)
473.49892

>  <Cat> (677)
S2505

>  <Name> (677)
Rosiglitazone maleate

>  <Synonyms> (677)
N/A

>  <Target> (677)
PPAR

>  <Form> (677)
Maleate

>  <CAS> (677)
155141-29-0

>  <URL> (677)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/07292114262D

 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
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    4.8305    2.0976    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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    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
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 12  5  1  0  0  0  0
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 20  1  1  6  0  0  0
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M  END
>  <Mol_ID> (678)
817

>  <Formula> (678)
C17H22BrNO4

>  <MolWeight> (678)
384.26488

>  <Cat> (678)
S2508

>  <Name> (678)
Scopolamine hydrobromide

>  <Synonyms> (678)
N/A

>  <Target> (678)
AChR

>  <Form> (678)
Hydrobromide

>  <CAS> (678)
114-49-8

>  <URL> (678)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

$$$$
Sotalol HCl.cdx
csChFnd80/07292114262D

 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
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   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (679)
818

>  <Formula> (679)
C12H21ClN2O3S

>  <MolWeight> (679)
308.82474

>  <Cat> (679)
S2509

>  <Name> (679)
Sotalol HCl

>  <Synonyms> (679)
Sotalex

>  <Target> (679)
Adrenergic Receptor

>  <Form> (679)
Hydrochloride

>  <CAS> (679)
959-24-0

>  <URL> (679)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Sulfadoxine.cdx
csChFnd80/07292114262D

 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
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 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> (680)
820

>  <Formula> (680)
C12H14N4O4S

>  <MolWeight> (680)
310.32896

>  <Cat> (680)
S2511

>  <Name> (680)
Sulfadoxine (Sulphadoxine)

>  <Synonyms> (680)
Sulphadoxine

>  <Target> (680)
Antifection

>  <Form> (680)
Free Base

>  <CAS> (680)
2447-57-6

>  <URL> (680)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/07292114262D

 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
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    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
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   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
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 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
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 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> (681)
822

>  <Formula> (681)
C23H39ClN6O7S

>  <MolWeight> (681)
579.10976

>  <Cat> (681)
S2515

>  <Name> (681)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Synonyms> (681)
Levitra 

>  <Target> (681)
PDE

>  <Form> (681)
Hydrochloride trihydrate

>  <CAS> (681)
224785-90-4

>  <URL> (681)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/07292114262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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 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> (682)
823

>  <Formula> (682)
C20H24ClN

>  <MolWeight> (682)
313.86426

>  <Cat> (682)
S2517

>  <Name> (682)
Maprotiline hydrochloride

>  <Synonyms> (682)
Deprilept, Ludiomil, Psymion

>  <Target> (682)
Reuptake inhibitor

>  <Form> (682)
Hydrochloride

>  <CAS> (682)
10347-81-6

>  <URL> (682)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/07292114262D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (683)
824

>  <Formula> (683)
C14H15ClN2

>  <MolWeight> (683)
246.7353

>  <Cat> (683)
S2519

>  <Name> (683)
Naphazoline hydrochloride (Naphcon)

>  <Synonyms> (683)
Naphcon, Albalon

>  <Target> (683)
Adrenergic Receptor

>  <Form> (683)
Hydrochloride

>  <CAS> (683)
550-99-2

>  <URL> (683)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Ciclopirox.cdx
csChFnd80/07292114262D

 15 16  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    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> (684)
829

>  <Formula> (684)
C12H17NO2

>  <MolWeight> (684)
207.26888

>  <Cat> (684)
S2528

>  <Name> (684)
Ciclopirox (Penlac)

>  <Synonyms> (684)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (684)
ATPase

>  <Form> (684)
Free Base

>  <CAS> (684)
29342-05-0

>  <URL> (684)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Dopamine hydrochloride.cdx
csChFnd80/07292114262D

 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> (685)
830

>  <Formula> (685)
C8H12ClNO2

>  <MolWeight> (685)
189.63938

>  <Cat> (685)
S2529

>  <Name> (685)
Dopamine hydrochloride (Inotropin)

>  <Synonyms> (685)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin 

>  <Target> (685)
Dopamine Receptor

>  <Form> (685)
Hydrochloride 

>  <CAS> (685)
62-31-7

>  <URL> (685)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/07292114262D

 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> (686)
832

>  <Formula> (686)
C22H38O7

>  <MolWeight> (686)
414.53292

>  <Cat> (686)
S2532

>  <Name> (686)
L-Ascorbyl 6-palmitate

>  <Synonyms> (686)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal 

>  <Target> (686)
Others

>  <Form> (686)
Free Base

>  <CAS> (686)
137-66-6

>  <URL> (686)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/07292114262D

 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> (687)
833

>  <Formula> (687)
C17H22ClNO3

>  <MolWeight> (687)
323.81448

>  <Cat> (687)
S2533

>  <Name> (687)
Ritodrine hydrochloride (Yutopar)

>  <Synonyms> (687)
DU 21220; Miolene; NSC 291565

>  <Target> (687)
Adrenergic Receptor

>  <Form> (687)
Hydrochloride

>  <CAS> (687)
23239-51-2

>  <URL> (687)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Econazole nitrate.cdx
csChFnd80/07292114262D

 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> (688)
835

>  <Formula> (688)
C18H16Cl3N3O4

>  <MolWeight> (688)
444.69634

>  <Cat> (688)
S2535

>  <Name> (688)
Econazole nitrate (Spectazole)

>  <Synonyms> (688)
Ecostatin, Epi-Pevaryl, Gyno-Pevaryl, Gynoryl, Ifenec, Micogin, NSC 243115, Palavale, Pevaryl 

>  <Target> (688)
Calcium Channel

>  <Form> (688)
Nitrate

>  <CAS> (688)
24169-02-6

>  <URL> (688)
http://www.selleckchem.com/products/Econazole-nitrate-Spectazole.html

$$$$
Miconazole.cdx
csChFnd80/07292114262D

 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
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  1  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
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 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
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 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> (689)
836

>  <Formula> (689)
C18H14Cl4N2O

>  <MolWeight> (689)
416.12856

>  <Cat> (689)
S2536

>  <Name> (689)
Miconazole (Monistat)

>  <Synonyms> (689)
Daktarin IV, MJR 1762, Monistat IV, NSC 170986, R 18134, Zimybase 

>  <Target> (689)
Others

>  <Form> (689)
Free Base

>  <CAS> (689)
22916-47-8

>  <URL> (689)
http://www.selleckchem.com/products/Miconazole-Monistat.html

$$$$
Secnidazole.cdx
csChFnd80/07292114262D

 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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    5.2272    2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (690)
837

>  <Formula> (690)
C7H11N3O3

>  <MolWeight> (690)
185.18054

>  <Cat> (690)
S2537

>  <Name> (690)
Secnidazole (Flagentyl)

>  <Synonyms> (690)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (690)
Antifection

>  <Form> (690)
Free Base

>  <CAS> (690)
3366-95-8

>  <URL> (690)
http://www.selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
untitled.cdx
csChFnd80/07292114262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2122    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    6.7035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (691)
838

>  <Formula> (691)
C19H18ClN3O5S

>  <MolWeight> (691)
435.88132

>  <Cat> (691)
S3002

>  <Name> (691)
Rivaroxaban (Xarelto)

>  <Synonyms> (691)
N/A 

>  <Target> (691)
Factor Xa

>  <Form> (691)
Free Base

>  <CAS> (691)
366789-02-8

>  <URL> (691)
http://www.selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/07292114262D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.0198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (692)
839

>  <Formula> (692)
C19H34ClNO2

>  <MolWeight> (692)
343.93176

>  <Cat> (692)
S5002

>  <Name> (692)
Fingolimod (FTY720) HCl

>  <Synonyms> (692)
Gilenia 

>  <Target> (692)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (692)
Hydrochloride

>  <URL> (692)
http://www.selleckchem.com/products/FTY720.html

$$$$
Toremifene Citrate.cdx
csChFnd80/07292114262D

 42 43  0  0  0  0  0  0  0  0999 V2000
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   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5160    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3035    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
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 27 28  1  0  0  0  0
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 29 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 35 36  2  0  0  0  0
 31 37  2  0  0  0  0
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 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (693)
842

>  <Formula> (693)
C32H36ClNO8

>  <MolWeight> (693)
598.08314

>  <Cat> (693)
S1776

>  <Name> (693)
Toremifene Citrate (Fareston, Acapodene)

>  <Synonyms> (693)
Fareston, Acapodene

>  <Target> (693)
Estrogen/progestogen Receptor

>  <Form> (693)
Citrate 

>  <CAS> (693)
89778-27-8

>  <URL> (693)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
CAL-1011.cdx
csChFnd80/07292114262D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (697)
846

>  <Formula> (697)
C14H22N4O4S

>  <MolWeight> (697)
342.41388

>  <Cat> (697)
S2225

>  <Name> (697)
TAME

>  <Synonyms> (697)
N/A

>  <Target> (697)
APC

>  <Form> (697)
Free Base

>  <CAS> (697)
901-47-3

>  <URL> (697)
http://www.selleckchem.com/products/TAME.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/07292114262D

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    4.9073    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (698)
847

>  <Formula> (698)
C20H16ClN5O3

>  <MolWeight> (698)
409.82574

>  <Cat> (698)
S2231

>  <Name> (698)
Telatinib (BAY 57-9352)

>  <Synonyms> (698)
N/A 

>  <Target> (698)
VEGFR, PDGFR, c-Kit

>  <Form> (698)
Free Base

>  <CAS> (698)
332012-40-5

>  <URL> (698)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Neohesperidin.cdx
csChFnd80/07292114262D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.6143    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (699)
848

>  <Formula> (699)
C28H34O15

>  <MolWeight> (699)
610.56056

>  <Cat> (699)
S2332

>  <Name> (699)
Neohesperidin

>  <Synonyms> (699)
N/A

>  <Target> (699)
ROS

>  <Form> (699)
Free Base

>  <CAS> (699)
13241-33-3 

>  <URL> (699)
http://www.selleckchem.com/products/Neohesperidin.html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/07292114262D

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 12  4  1  0  0  0  0
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M  END
>  <Mol_ID> (700)
849

>  <Formula> (700)
C19H24Cl2N2

>  <MolWeight> (700)
351.31326

>  <Cat> (700)
S2541

>  <Name> (700)
Clomipramine hydrochloride (Anafranil)

>  <Synonyms> (700)
Anafranil

>  <Target> (700)
5-HT Receptor

>  <Form> (700)
Hydrochloride

>  <CAS> (700)
17321-77-6

>  <URL> (700)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/07292114262D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (701)
852

>  <Formula> (701)
C10H16ClN5

>  <MolWeight> (701)
241.72054

>  <Cat> (701)
S2542

>  <Name> (701)
Phenformin hydrochloride 

>  <Synonyms> (701)
N/A

>  <Target> (701)
AMPK

>  <Form> (701)
Hydrochloride 

>  <CAS> (701)
834-28-6

>  <URL> (701)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
erythromycin.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (702)
853

>  <Formula> (702)
C37H67NO13

>  <MolWeight> (702)
733.92678

>  <Cat> (702)
s1635

>  <Name> (702)
Erythromycin

>  <Synonyms> (702)
E-Mycin

>  <Target> (702)
Antifection

>  <Form> (702)
Free Base

>  <CAS> (702)
114-07-8

>  <URL> (702)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

$$$$
AZD5438.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (703)
854

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C18H21N5O2S

>  <MolWeight> (703)
371.45664

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S2621

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AZD5438

>  <Synonyms> (703)
N/A 

>  <Target> (703)
CDK

>  <Form> (703)
Free Base

>  <CAS> (703)
602306-29-6 

>  <URL> (703)
http://www.selleckchem.com/products/AZD5438.html

$$$$
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csChFnd80/07292114262D

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>  <Mol_ID> (704)
855

>  <Formula> (704)
C20H24FN5O3

>  <MolWeight> (704)
401.4346632

>  <Cat> (704)
S2623

>  <Name> (704)
Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (704)
CK-1827452, CK1827452 

>  <Target> (704)
ATPase

>  <Form> (704)
Free Base

>  <CAS> (704)
873697-71-3

>  <URL> (704)
http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
MG132.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (705)
856

>  <Formula> (705)
C26H41N3O5

>  <MolWeight> (705)
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>  <Cat> (705)
S2619

>  <Name> (705)
MG-132

>  <Synonyms> (705)
N/A 

>  <Target> (705)
Proteasome

>  <Form> (705)
Free Base

>  <CAS> (705)
133407-82-6 

>  <URL> (705)
http://www.selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/07292114262D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  1  0  0  0
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 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
 12 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 12  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (706)
857

>  <Formula> (706)
C21H22N6O3

>  <MolWeight> (706)
406.43778

>  <Cat> (706)
S2624

>  <Name> (706)
OSI-027

>  <Synonyms> (706)
N/A 

>  <Target> (706)
mTOR

>  <Form> (706)
Free Base

>  <CAS> (706)
936890-98-1

>  <URL> (706)
http://www.selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/07292114262D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.1581    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
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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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  1 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (707)
858

>  <Formula> (707)
C17H17N7

>  <MolWeight> (707)
319.36378

>  <Cat> (707)
S2622

>  <Name> (707)
PP-121

>  <Synonyms> (707)
N/A

>  <Target> (707)
DNA-PK, mTOR, PDGF

>  <Form> (707)
Free Base

>  <CAS> (707)
1092788-83-4

>  <URL> (707)
http://www.selleckchem.com/products/PP121.html

$$$$
Trospium chloride.cdx
csChFnd80/07292114262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.7530   10.2591    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    8.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5669    9.7107    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2603    7.5598    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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  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
  2 10  1  1  0  0  0
  5 11  1  6  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  6  1  0  0  0  0
M  END
>  <Mol_ID> (708)
859

>  <Formula> (708)
C25H30ClNO3

>  <MolWeight> (708)
427.9636

>  <Cat> (708)
S2549

>  <Name> (708)
Trospium chloride (Sanctura)

>  <Synonyms> (708)
Sanctura

>  <Target> (708)
AChR

>  <Form> (708)
quaternary-N chloride salt

>  <CAS> (708)
10405-02-4

>  <URL> (708)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
Tolterodine tartrate.cdx
csChFnd80/07292114262D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1291    4.3998    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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  9 10  1  6  0  0  0
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 13 15  1  0  0  0  0
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 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
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 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
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 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> (709)
860

>  <Formula> (709)
C26H37NO7

>  <MolWeight> (709)
475.57448

>  <Cat> (709)
S2550

>  <Name> (709)
Tolterodine tartrate (Detrol LA)

>  <Synonyms> (709)
Detrol LA, Kabi-2234, PNU-200583E 

>  <Target> (709)
AChR

>  <Form> (709)
Tartrate 

>  <CAS> (709)
124937-52-6

>  <URL> (709)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

$$$$
Clomifene citrate.cdx
csChFnd80/07292114262D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4828    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   18.0495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2577    0.6547    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  8  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  8  1  0  0  0  0
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 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> (710)
862

>  <Formula> (710)
C32H36ClNO8

>  <MolWeight> (710)
598.08314

>  <Cat> (710)
S2561

>  <Name> (710)
Clomifene citrate (Serophene)

>  <Synonyms> (710)
Clomid, Serophene, Milophene

>  <Target> (710)
Estrogen/progestogen Receptor

>  <Form> (710)
Citrate

>  <CAS> (710)
50-41-9

>  <URL> (710)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
Cloxacillin sodium.cdx
csChFnd80/07292114262D

 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
    3.5536    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    3.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4699    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   10.2749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.2034    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    1.9171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0469   10.3832    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3743    6.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    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  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  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
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 13 14  2  0  0  0  0
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  9 12  1  0  0  0  0
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 17 18  2  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> (711)
863

>  <Formula> (711)
C19H19ClN3NaO6S

>  <MolWeight> (711)
475.87843

>  <Cat> (711)
S2564

>  <Name> (711)
Cloxacillin sodium

>  <Synonyms> (711)
Cloxapen, Cloxacap, Orbenin

>  <Target> (711)
Antifection

>  <Form> (711)
Sodium Salt & hydrate

>  <CAS> (711)
7081-44-9

>  <URL> (711)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
Cortisone acetate.cdx
csChFnd80/07292114262D

 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
    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
    3.6373    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
   10.3977    6.2495    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
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    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
    9.9542    4.2703    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
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (712)
865

>  <Formula> (712)
C23H30O6

>  <MolWeight> (712)
402.4807

>  <Cat> (712)
S2559

>  <Name> (712)
Cortisone acetate (Cortone)

>  <Synonyms> (712)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (712)
Glucocorticoid Receptor

>  <Form> (712)
Free Base

>  <CAS> (712)
18357

>  <URL> (712)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/07292114262D

 16 15  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
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    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
  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
 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
M  END
>  <Mol_ID> (713)
866

>  <Formula> (713)
C11H18ClNO3

>  <MolWeight> (713)
247.71852

>  <Cat> (713)
S2566

>  <Name> (713)
Isoprenaline hydrochloride

>  <Synonyms> (713)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747 

>  <Target> (713)
Adrenergic Receptor

>  <Form> (713)
Hydrochloride

>  <CAS> (713)
51-30-9

>  <URL> (713)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/07292114262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (714)
867

>  <Formula> (714)
C18H19N3O3S

>  <MolWeight> (714)
357.42676

>  <Cat> (714)
S2556

>  <Name> (714)
Rosiglitazone (Avandia)

>  <Synonyms> (714)
Avandia, BRL-49653

>  <Target> (714)
PPAR

>  <Form> (714)
Free Base

>  <CAS> (714)
122320-73-4

>  <URL> (714)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (715)
868

>  <Formula> (715)
C18H21F3N6O2

>  <MolWeight> (715)
410.3935496

>  <Cat> (715)
S2247

>  <Name> (715)
BKM120 (NVP-BKM120)

>  <Synonyms> (715)
N/A 

>  <Target> (715)
PI3K

>  <Form> (715)
Free Base

>  <CAS> (715)
944396-07-0

>  <URL> (715)
http://www.selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (716)
869

>  <Formula> (716)
C19H12ClN3O2

>  <MolWeight> (716)
349.77048

>  <Cat> (716)
S2248

>  <Name> (716)
cx-4945 (Silmitasertib)

>  <Synonyms> (716)
N/A 

>  <Target> (716)
PKC

>  <Form> (716)
Free Base

>  <CAS> (716)
1009820-21-6

>  <URL> (716)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (717)
870

>  <Formula> (717)
C33H32Cl2F3NO3

>  <MolWeight> (717)
618.5132896

>  <Cat> (717)
S2630

>  <Name> (717)
GW3965 HCl

>  <Synonyms> (717)
GW-3965

>  <Target> (717)
Liver X Receptor

>  <Form> (717)
hydrochloride

>  <CAS> (717)
405911-17-3

>  <URL> (717)
http://www.selleckchem.com/products/gw3965.html

$$$$
LY2157299.cdx
csChFnd80/07292114262D

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http://www.selleckchem.com/products/ly2608204.html

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566939-85-3

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http://www.selleckchem.com/products/TAK-700.html

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939791-38-5

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1144068-46-1

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IGF-1R

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1001350-96-4

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http://www.selleckchem.com/products/BMS-754807.html

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IL Receptor

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Tosylate

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94055-76-2

>  <URL> (736)
http://www.selleckchem.com/products/suplatast-tosilate.html

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601514-19-6

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$$$$
937174-76-0.cdx
csChFnd80/07292114262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.7039    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 26  2  0  0  0  0
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M  END
>  <Mol_ID> (739)
904

>  <Formula> (739)
C21H27N7O3

>  <MolWeight> (739)
425.48418

>  <Cat> (739)
S1113

>  <Name> (739)
GSK690693

>  <Synonyms> (739)
N/A

>  <Target> (739)
Akt

>  <Form> (739)
Free Base

>  <CAS> (739)
937174-76-0

>  <URL> (739)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Ginkgolide A.cdx
csChFnd80/07292114262D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
  7 14  1  6  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  1  6  0  0  0
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 10 20  1  6  0  0  0
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 28 13  1  0  0  0  0
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  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (740)
906

>  <Formula> (740)
C20H24O9

>  <MolWeight> (740)
408.39916

>  <Cat> (740)
S2026

>  <Name> (740)
Ginkgolide A

>  <Synonyms> (740)
BN52020

>  <Target> (740)
GABA Receptor

>  <Form> (740)
Free Base

>  <CAS> (740)
15291-75-5

>  <URL> (740)
http://www.selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/07292114262D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (741)
907

>  <Formula> (741)
C21H20O6

>  <MolWeight> (741)
368.3799

>  <Cat> (741)
S1848

>  <Name> (741)
Curcumin

>  <Synonyms> (741)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (741)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (741)
Free Base

>  <CAS> (741)
458-37-7

>  <URL> (741)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Ciproxifan.cdx
csChFnd80/07292114262D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
 10 11  1  0  0  0  0
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  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
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  6  9  1  0  0  0  0
  1  3  1  0  0  0  0
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 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (742)
908

>  <Formula> (742)
C20H22N2O6

>  <MolWeight> (742)
386.39848

>  <Cat> (742)
S2813

>  <Name> (742)
Ciproxifan Maleate

>  <Synonyms> (742)
FUB 359

>  <Target> (742)
Histamine Receptor 

>  <Form> (742)
Maleate

>  <CAS> (742)
184025-19-2

>  <URL> (742)
http://www.selleckchem.com/products/ciproxifan.html

$$$$
LY2603618.cdx
csChFnd80/07292114262D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    0.0000    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 26 20  1  0  0  0  0
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M  END
>  <Mol_ID> (743)
909

>  <Formula> (743)
C18H22BrN5O3

>  <MolWeight> (743)
436.30298

>  <Cat> (743)
S2626

>  <Name> (743)
LY2603618 (IC-83)

>  <Synonyms> (743)
N/A 

>  <Target> (743)
Chk

>  <Form> (743)
Free Base

>  <CAS> (743)
911222-45-2

>  <URL> (743)
http://www.selleckchem.com/products/LY2603618-IC-83.html

$$$$
Prednisolone acetate.cdx
csChFnd80/07292114262D

 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    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
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8919    6.3460    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
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   11.5636    7.6003    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
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  1  2  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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 12 25  1  1  0  0  0
 10 26  1  6  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (744)
910

>  <Formula> (744)
C23H30O6

>  <MolWeight> (744)
402.4807

>  <Cat> (744)
S2570

>  <Name> (744)
Prednisolone acetate (Omnipred)

>  <Synonyms> (744)
Omnipred

>  <Target> (744)
Glucocorticoid Receptor

>  <Form> (744)
Free Base

>  <CAS> (744)
52-21-1

>  <URL> (744)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/07292114262D

 10  9  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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  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
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (745)
911

>  <Formula> (745)
C6H8O4

>  <MolWeight> (745)
144.12532

>  <Cat> (745)
S2586

>  <Name> (745)
Dimethyl Fumarate

>  <Synonyms> (745)
N/A

>  <Target> (745)
Others

>  <Form> (745)
Free Base

>  <CAS> (745)
624-49-7

>  <URL> (745)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
Clinofbrate.cdx
csChFnd80/07292114262D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.9425    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1549    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 18  7  1  0  0  0  0
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 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (746)
912

>  <Formula> (746)
C28H36O6

>  <MolWeight> (746)
468.58184

>  <Cat> (746)
S2664

>  <Name> (746)
Clinofibrate

>  <Synonyms> (746)
Lipoclin

>  <Target> (746)
RAAS

>  <Form> (746)
Free Base

>  <CAS> (746)
30299-08-2

>  <URL> (746)
http://www.selleckchem.com/products/clinofibrate.html

$$$$
GSK1120212.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (751)
917

>  <Formula> (751)
C24H29ClN2O3

>  <MolWeight> (751)
428.95166

>  <Cat> (751)
S1139

>  <Name> (751)
ADL5859 HCl

>  <Synonyms> (751)
N/A 

>  <Target> (751)
Opioid Receptor

>  <Form> (751)
Hydrochloride

>  <CAS> (751)
850173-95-4

>  <URL> (751)
http://www.selleckchem.com/products/ADL-5859.html

$$$$
Ciprofibrate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (752)
919

>  <Formula> (752)
C13H14Cl2O3

>  <MolWeight> (752)
289.15446

>  <Cat> (752)
S2665

>  <Name> (752)
Ciprofibrate

>  <Synonyms> (752)
N/A

>  <Target> (752)
PPAR

>  <Form> (752)
Free Base

>  <CAS> (752)
52214-84-3

>  <URL> (752)
http://www.selleckchem.com/products/ciprofibrate.html

$$$$
PHA-665752.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (753)
920

>  <Formula> (753)
C32H34Cl2N4O4S

>  <MolWeight> (753)
641.60776

>  <Cat> (753)
S1070

>  <Name> (753)
PHA-665752

>  <Synonyms> (753)
N/A 

>  <Target> (753)
c-Met

>  <Form> (753)
Free Base

>  <CAS> (753)
477575-56-7

>  <URL> (753)
http://www.selleckchem.com/products/PHA-665752.html

$$$$
Geldanamycin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (754)
922

>  <Formula> (754)
C29H40N2O9

>  <MolWeight> (754)
560.6359

>  <Cat> (754)
S2713

>  <Name> (754)
Geldanamycin

>  <Synonyms> (754)
N/A

>  <Target> (754)
HSP

>  <Form> (754)
Free Base

>  <CAS> (754)
30562-34-6

>  <URL> (754)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
KX2-391.cdx
csChFnd80/07292114262D

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Src

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Free Base

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897016-82-9

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http://www.selleckchem.com/products/kx2-391.html

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GSK1838705A

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N/A

>  <Target> (756)
IGF-1, ALK

>  <Form> (756)
Free Base

>  <CAS> (756)
1116235-97-2

>  <URL> (756)
http://www.selleckchem.com/products/gsk1838705a.html

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N/A

>  <Target> (757)
Gamma-secretase

>  <Form> (757)
Free Base

>  <CAS> (757)
209984-56-5

>  <URL> (757)
http://www.selleckchem.com/products/yo-01027.html

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AZ 3146

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N/A

>  <Target> (762)
Kinesin

>  <Form> (762)
Free Base

>  <CAS> (762)
1124329-14-1

>  <URL> (762)
http://www.selleckchem.com/products/az-3146.html

$$$$
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>  <Mol_ID> (763)
934

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C15H19N7O3S

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CH5132799

>  <Synonyms> (763)
N/A

>  <Target> (763)
PI3K, mTOR

>  <Form> (763)
Free Base

>  <CAS> (763)
1007207-67-1

>  <URL> (763)
http://www.selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (764)
935

>  <Formula> (764)
C23H30N8O3S

>  <MolWeight> (764)
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>  <Cat> (764)
S2696

>  <Name> (764)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (764)
N/A 

>  <Target> (764)
mTOR, PI3K

>  <Form> (764)
Free Base

>  <CAS> (764)
1032754-93-0

>  <URL> (764)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (765)
936

>  <Formula> (765)
C14H16ClF2N3S

>  <MolWeight> (765)
331.8117464

>  <Cat> (765)
S2695

>  <Name> (765)
Nepicastat hydrochloride

>  <Synonyms> (765)
SYN117

>  <Target> (765)
Hydroxylase

>  <Form> (765)
Hydrochloride

>  <CAS> (765)
170151-24-3

>  <URL> (765)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (766)
937

>  <Formula> (766)
C20H23BrN2O4

>  <MolWeight> (766)
435.31162

>  <Cat> (766)
S2585

>  <Name> (766)
Brompheniramine hydrogen maleate

>  <Synonyms> (766)
N/A

>  <Target> (766)
Histamine Receptor

>  <Form> (766)
Maleate

>  <CAS> (766)
980-71-2

>  <URL> (766)
http://www.selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/07292114262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  1  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  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  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
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (767)
938

>  <Formula> (767)
C24H26N2O4

>  <MolWeight> (767)
406.47424

>  <Cat> (767)
S1831

>  <Name> (767)
Carvedilol

>  <Synonyms> (767)
Coreg, Dilatrend

>  <Target> (767)
Adrenergic Receptor

>  <Form> (767)
Free Base

>  <CAS> (767)
72956-09-3

>  <URL> (767)
http://www.selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/07292114262D

 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
   10.1347    3.0188    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
  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> (768)
939

>  <Formula> (768)
C9H14ClNO2

>  <MolWeight> (768)
203.66596

>  <Cat> (768)
S2569

>  <Name> (768)
Phenylephrine hydrochloride

>  <Synonyms> (768)
N/A

>  <Target> (768)
Adrenergic Receptor

>  <Form> (768)
Hydrochloride

>  <CAS> (768)
61-76-7

>  <URL> (768)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/07292114262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  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
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.6995    4.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0946    4.8195    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
 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> (769)
940

>  <Formula> (769)
C24H34O4

>  <MolWeight> (769)
386.52436

>  <Cat> (769)
S2567

>  <Name> (769)
Medroxyprogesterone acetate

>  <Synonyms> (769)
Medroxyprogesterone 17-acetate, MPA 

>  <Target> (769)
Estrogen/progestogen Receptor

>  <Form> (769)
Free Base

>  <CAS> (769)
71-58-9

>  <URL> (769)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/07292114262D

 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
    2.4207    4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (770)
943

>  <Formula> (770)
C8H12ClNO2

>  <MolWeight> (770)
189.63938

>  <Cat> (770)
S3188

>  <Name> (770)
(+,-)-Octopamine HCl

>  <Synonyms> (770)
N/A 

>  <Target> (770)
Dopamine Receptor

>  <Form> (770)
HCl

>  <CAS> (770)
770-05-8

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

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/07292114262D

 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
    4.8455   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.4504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 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> (771)
944

>  <Formula> (771)
C21H21Cl2NO5

>  <MolWeight> (771)
438.30114

>  <Cat> (771)
S2679

>  <Name> (771)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (771)
N/A

>  <Target> (771)
CDK

>  <Form> (771)
Hydrochloride

>  <CAS> (771)
131740-09-5

>  <URL> (771)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/07292114262D

 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
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N/A

>  <Target> (772)
p38 MAPK

>  <Form> (772)
Free Base

>  <CAS> (772)
586379-66-0

>  <URL> (772)
http://www.selleckchem.com/products/ph-797804.html

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N/A

>  <Target> (773)
EGFR

>  <Form> (773)
Free Base

>  <CAS> (773)
1110813-31-4

>  <URL> (773)
http://www.selleckchem.com/products/pf299804.html

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mTOR 

>  <Form> (774)
Free Base

>  <CAS> (774)
1224844-38-5

>  <URL> (774)
http://www.selleckchem.com/products/ink128.html

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CDK

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Free Base

>  <CAS> (775)
779353-01-4

>  <URL> (775)
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M  END
>  <Mol_ID> (776)
951

>  <Formula> (776)
C22H21ClFN3O3S

>  <MolWeight> (776)
461.9368432

>  <Cat> (776)
S2770

>  <Name> (776)
MK-5108 (VX-689)

>  <Synonyms> (776)
N/A 

>  <Target> (776)
Aurora Kinase

>  <Form> (776)
Free Base

>  <CAS> (776)
1010085-13-8

>  <URL> (776)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (777)
952

>  <Formula> (777)
C26H29N5O2

>  <MolWeight> (777)
443.54076

>  <Cat> (777)
S2730

>  <Name> (777)
Crenolanib (CP-868596)

>  <Synonyms> (777)
N/A 

>  <Target> (777)
PDGFR

>  <Form> (777)
Free Base

>  <CAS> (777)
670220-88-9

>  <URL> (777)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (778)
955

>  <Formula> (778)
C29H30N6O6

>  <MolWeight> (778)
558.5851

>  <Cat> (778)
S1604

>  <Name> (778)
Olmesartan medoxomil (Benicar)

>  <Synonyms> (778)
Olmetec 

>  <Target> (778)
RAAS

>  <Form> (778)
Free Base

>  <CAS> (778)
144689-63-4

>  <URL> (778)
http://www.selleckchem.com/products/olmesartan-medoxomil-Benicar.html

$$$$
PAC1.cdx
csChFnd80/07292114262D

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 13  3  1  0  0  0  0
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M  END
>  <Mol_ID> (779)
956

>  <Formula> (779)
C23H28N4O2

>  <MolWeight> (779)
392.49402

>  <Cat> (779)
S2738

>  <Name> (779)
PAC-1

>  <Synonyms> (779)
Procaspase activating compound 1

>  <Target> (779)
Caspase

>  <Form> (779)
Free Base

>  <CAS> (779)
315183-21-2

>  <URL> (779)
http://www.selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/07292114262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (780)
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>  <Formula> (780)
C20H22ClN3O2

>  <MolWeight> (780)
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>  <Cat> (780)
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>  <Name> (780)
Tubastatin A hydrochloride

>  <Synonyms> (780)
N/A

>  <Target> (780)
HDAC

>  <Form> (780)
Hydrochloride

>  <CAS> (780)
1310693-92-5

>  <URL> (780)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (781)
959

>  <Formula> (781)
C16H14ClN3O2

>  <MolWeight> (781)
315.75426

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S2728

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AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (781)
Tyrphostin AG-1478

>  <Target> (781)
EGFR

>  <Form> (781)
Free Base

>  <CAS> (781)
153436-53-4

>  <URL> (781)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (782)
960

>  <Formula> (782)
C22H27N5O4

>  <MolWeight> (782)
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S2743

>  <Name> (782)
PF-04691502

>  <Synonyms> (782)
N/A

>  <Target> (782)
mTOR, PI3K, Akt

>  <Form> (782)
Free Base

>  <CAS> (782)
1013101-36-4 

>  <URL> (782)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/07292114262D

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962

>  <Formula> (783)
C28H32ClN3O6

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>  <Cat> (783)
S2017

>  <Name> (783)
Benidipine hydrochloride

>  <Synonyms> (783)
N/A

>  <Target> (783)
calcium channel

>  <Form> (783)
Hydrochloride

>  <CAS> (783)
91599-74-5

>  <URL> (783)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

$$$$
Fluticasone propionate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (784)
965

>  <Formula> (784)
C25H31F3O5S

>  <MolWeight> (784)
500.5708496

>  <Cat> (784)
S1992

>  <Name> (784)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (784)
N/A 

>  <Target> (784)
Glucocorticoid Receptor

>  <Form> (784)
Free Base

>  <CAS> (784)
80474-14-2

>  <URL> (784)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (785)
966

>  <Formula> (785)
C42H52N4O12

>  <MolWeight> (785)
804.88188

>  <Cat> (785)
S2020

>  <Name> (785)
Formoterol hemifumarate

>  <Synonyms> (785)
N/A

>  <Target> (785)
Adrenergic Receptor

>  <Form> (785)
Hemifumarate

>  <CAS> (785)
43229-80-7

>  <URL> (785)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (786)
967

>  <Formula> (786)
C23H23NO5S

>  <MolWeight> (786)
425.49742

>  <Cat> (786)
S2024

>  <Name> (786)
Ketotifen fumarate (Zaditor)

>  <Synonyms> (786)
N/A 

>  <Target> (786)
Histamine Receptor

>  <Form> (786)
Fumarate 

>  <CAS> (786)
34580-14-8

>  <URL> (786)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/07292114262D

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   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> (787)
974

>  <Formula> (787)
C20H30ClN5O3

>  <MolWeight> (787)
423.9369

>  <Cat> (787)
S2025

>  <Name> (787)
Urapidil hydrochloride

>  <Synonyms> (787)
N/A

>  <Target> (787)
5-HT Receptor

>  <Form> (787)
Hydrochloride

>  <CAS> (787)
64887-14-5

>  <URL> (787)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Bifonazole.cdx
csChFnd80/07292114262D

 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> (788)
978

>  <Formula> (788)
C22H18N2

>  <MolWeight> (788)
310.39172

>  <Cat> (788)
S1854

>  <Name> (788)
Bifonazole

>  <Synonyms> (788)
N/A

>  <Target> (788)
Antifection

>  <Form> (788)
Free Base

>  <CAS> (788)
60628-96-8

>  <URL> (788)
http://www.selleckchem.com/products/bifonazole.html

$$$$
Butoconazole nitrate.cdx
csChFnd80/07292114262D

 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> (789)
979

>  <Formula> (789)
C19H18Cl3N3O3S

>  <MolWeight> (789)
474.78852

>  <Cat> (789)
S1833

>  <Name> (789)
Butoconazole nitrate

>  <Synonyms> (789)
N/A

>  <Target> (789)
Antifection

>  <Form> (789)
Nitrate

>  <CAS> (789)
64872-77-1

>  <URL> (789)
http://www.selleckchem.com/products/butoconazole-nitrate.html

$$$$
Ganciclovir.cdx
csChFnd80/07292114262D

 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> (790)
980

>  <Formula> (790)
C9H13N5O4

>  <MolWeight> (790)
255.23062

>  <Cat> (790)
S1878

>  <Name> (790)
Ganciclovir

>  <Synonyms> (790)
Cytovene

>  <Target> (790)
Antifection

>  <Form> (790)
Free Base

>  <CAS> (790)
82410-32-0

>  <URL> (790)
http://www.selleckchem.com/products/ganciclovir.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/07292114262D

 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> (791)
981

>  <Formula> (791)
C18H23N3O4S

>  <MolWeight> (791)
377.45792

>  <Cat> (791)
S2038

>  <Name> (791)
Phentolamine Mesylate 

>  <Synonyms> (791)
Regitine

>  <Target> (791)
adrenergic receptor

>  <Form> (791)
Mesylate 

>  <CAS> (791)
65-28-1

>  <URL> (791)
http://www.selleckchem.com/products/phentolamine-mesilate.html

$$$$
Uridine.cdx
csChFnd80/07292114262D

 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
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 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (792)
983

>  <Formula> (792)
C9H12N2O6

>  <MolWeight> (792)
244.20138

>  <Cat> (792)
S2029

>  <Name> (792)
Uridine

>  <Synonyms> (792)
N/A

>  <Target> (792)
DNA/RNA Synthesis

>  <Form> (792)
Free Base

>  <CAS> (792)
58-96-8

>  <URL> (792)
http://www.selleckchem.com/products/uridine.html

$$$$
Acemetacin.cdx
csChFnd80/07292114262D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (793)
986

>  <Formula> (793)
C21H18ClNO6

>  <MolWeight> (793)
415.82372

>  <Cat> (793)
S2602

>  <Name> (793)
Acemetacin (Emflex)

>  <Synonyms> (793)
N/A 

>  <Target> (793)
COX

>  <Form> (793)
Free Base

>  <CAS> (793)
53164-05-9

>  <URL> (793)
http://www.selleckchem.com/products/acemetacin-emflex.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/07292114262D

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    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (794)
987

>  <Formula> (794)
C33H47NO13

>  <MolWeight> (794)
665.72518

>  <Cat> (794)
S1517

>  <Name> (794)
Natamycin

>  <Synonyms> (794)
Pimaricin

>  <Target> (794)
Antifection

>  <Form> (794)
Free Base

>  <CAS> (794)
7681-93-8

>  <URL> (794)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (795)
989

>  <Formula> (795)
C17H26ClNO4

>  <MolWeight> (795)
343.84564

>  <Cat> (795)
S2607

>  <Name> (795)
Buflomedil HCl

>  <Synonyms> (795)
N/A

>  <Target> (795)
Adrenergic Receptor

>  <Form> (795)
Hydrochloride

>  <CAS> (795)
35543-24-9

>  <URL> (795)
http://www.selleckchem.com/products/auflomedil-hcl.html

$$$$
Clobetasol propionate.cdx
csChFnd80/07292114262D

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   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 17 23  1  1  0  0  0
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 28 29  1  0  0  0  0
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 16 33  1  6  0  0  0
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 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (796)
990

>  <Formula> (796)
C25H32ClFO5

>  <MolWeight> (796)
466.9699832

>  <Cat> (796)
S2584

>  <Name> (796)
Clobetasol propionate

>  <Synonyms> (796)
N/A

>  <Target> (796)
Glucocorticoid Receptor

>  <Form> (796)
Free Base

>  <CAS> (796)
25122-46-7

>  <URL> (796)
http://www.selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/07292114262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (797)
991

>  <Formula> (797)
C15H10Cl2N2O2

>  <MolWeight> (797)
321.1581

>  <Cat> (797)
S2610

>  <Name> (797)
Lonidamine

>  <Synonyms> (797)
N/A

>  <Target> (797)
Others

>  <Form> (797)
Free Base

>  <CAS> (797)
50264-69-2

>  <URL> (797)
http://www.selleckchem.com/products/lonidamine.html

$$$$
Phenacetin.cdx
csChFnd80/07292114262D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (798)
994

>  <Formula> (798)
C10H13NO2

>  <MolWeight> (798)
179.21572

>  <Cat> (798)
S2577

>  <Name> (798)
Phenacetin

>  <Synonyms> (798)
N/A

>  <Target> (798)
COX

>  <Form> (798)
Free Base

>  <CAS> (798)
62-44-2

>  <URL> (798)
http://www.selleckchem.com/products/phenacetin.html

$$$$
Pioglitazone.cdx
csChFnd80/07292114262D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.3259    0.0000 C   0  0  3  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
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  1  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 22 24  2  0  0  0  0
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M  END
>  <Mol_ID> (799)
995

>  <Formula> (799)
C19H20N2O3S

>  <MolWeight> (799)
356.4387

>  <Cat> (799)
S2590

>  <Name> (799)
Pioglitazone (Actos)

>  <Synonyms> (799)
N/A 

>  <Target> (799)
PPAR

>  <Form> (799)
Free Base

>  <CAS> (799)
111025-46-8

>  <URL> (799)
http://www.selleckchem.com/products/pioglitazone-actos.html

$$$$
Tolfenamic acid.cdx
csChFnd80/07292114262D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (800)
998

>  <Formula> (800)
C14H12ClNO2

>  <MolWeight> (800)
261.70358

>  <Cat> (800)
S1959

>  <Name> (800)
Tolfenamic acid

>  <Synonyms> (800)
N/A

>  <Target> (800)
COX

>  <Form> (800)
Free Base

>  <CAS> (800)
13710-19-5

>  <URL> (800)
http://www.selleckchem.com/products/tolfenamic-acid.html

$$$$
Tolvaptan.cdx
csChFnd80/07292114262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.6055    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (801)
999

>  <Formula> (801)
C26H25ClN2O3

>  <MolWeight> (801)
448.9413

>  <Cat> (801)
S2593

>  <Name> (801)
Tolvaptan (OPC-41061)

>  <Synonyms> (801)
Samsca 

>  <Target> (801)
Estrogen/progestogen Receptor

>  <Form> (801)
Free Base

>  <CAS> (801)
150683-30-0

>  <URL> (801)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Zidovudine.cdx
csChFnd80/07292114262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
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  2  9  2  0  0  0  0
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M  END
>  <Mol_ID> (802)
1000

>  <Formula> (802)
C10H13N5O4

>  <MolWeight> (802)
267.24132

>  <Cat> (802)
S2579

>  <Name> (802)
Zidovudine (Retrovir)

>  <Synonyms> (802)
azidothymidine

>  <Target> (802)
Reverse Transcriptase

>  <Form> (802)
Free Base

>  <CAS> (802)
30516-87-1

>  <URL> (802)
http://www.selleckchem.com/products/zidovudine-retrovir.html

$$$$
10-DAB.cdx
csChFnd80/07292114262D

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   10.0138    8.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   10.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5580    5.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  6  9  1  1  0  0  0
  1 10  1  1  0  0  0
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 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
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 16 23  1  0  0  0  0
 17 13  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  1  1  0  0  0
 15 26  1  1  0  0  0
  2 27  1  6  0  0  0
 19 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 14 30  1  6  0  0  0
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M  END
>  <Mol_ID> (803)
1001

>  <Formula> (803)
C29H36O10

>  <MolWeight> (803)
544.59014

>  <Cat> (803)
S2409

>  <Name> (803)
10-DAB (10-Deacetylbaccatin)

>  <Synonyms> (803)
N/A 

>  <Target> (803)
Others

>  <Form> (803)
Free Base

>  <CAS> (803)
32981-86-5

>  <URL> (803)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

$$$$
Cephalomannine.cdx
csChFnd80/07292114262D

 61 66  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (804)
1002

>  <Formula> (804)
C45H53NO14

>  <MolWeight> (804)
831.90062

>  <Cat> (804)
S2408

>  <Name> (804)
Cephalomannine

>  <Synonyms> (804)
N/A

>  <Target> (804)
Others

>  <Form> (804)
Free Base

>  <CAS> (804)
71610-00-9

>  <URL> (804)
http://www.selleckchem.com/products/cephalomannine.html

$$$$
Genipin.cdx
csChFnd80/07292114262D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (805)
1003

>  <Formula> (805)
C11H14O5

>  <MolWeight> (805)
226.22586

>  <Cat> (805)
S2412

>  <Name> (805)
Genipin

>  <Synonyms> (805)
N/A

>  <Target> (805)
Others

>  <Form> (805)
Free Base

>  <CAS> (805)
6902-77-8

>  <URL> (805)
http://www.selleckchem.com/products/genipin.html

$$$$
Geniposidic acid.cdx
csChFnd80/07292114262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0496    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    4.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    4.2383    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  6  0  0  0
 16 18  1  6  0  0  0
 15 19  1  1  0  0  0
 13 20  1  1  0  0  0
  5 21  1  6  0  0  0
  4 22  1  6  0  0  0
 20 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (806)
1005

>  <Formula> (806)
C16H22O10

>  <MolWeight> (806)
374.33988

>  <Cat> (806)
S2413

>  <Name> (806)
Geniposidic acid

>  <Synonyms> (806)
N/A

>  <Target> (806)
Immunology & Inflammation related

>  <Form> (806)
Free Base

>  <CAS> (806)
27741-01-1

>  <URL> (806)
http://www.selleckchem.com/products/geniposidic-acid.html

$$$$
Gliclazide.cdx
csChFnd80/07292114262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9532    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    3.2685    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1900    4.4810    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8206    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2594    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4057    4.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1268    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 12  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 18  1  0  0  0  0
M  END
>  <Mol_ID> (807)
1006

>  <Formula> (807)
C15H21N3O3S

>  <MolWeight> (807)
323.41054

>  <Cat> (807)
S2601

>  <Name> (807)
Gliclazide (Diamicron)

>  <Synonyms> (807)
N/A 

>  <Target> (807)
Potassium Channel

>  <Form> (807)
Free Base

>  <CAS> (807)
21187-98-4

>  <URL> (807)
http://www.selleckchem.com/products/gliclazide-diamicron.html

$$$$
Quinapril hydrochloride.cdx
csChFnd80/07292114262D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0496    2.7976    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5198    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.2976    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
   15.9994    2.4354    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  2  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
 15 19  2  0  0  0  0
 13 20  1  0  0  0  0
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 22 23  2  0  0  0  0
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 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
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 22 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 23  1  0  0  0  0
 11 32  1  1  0  0  0
M  END
>  <Mol_ID> (808)
1009

>  <Formula> (808)
C25H31ClN2O5

>  <MolWeight> (808)
474.97704

>  <Cat> (808)
S2581

>  <Name> (808)
Quinapril hydrochloride (Accupril)

>  <Synonyms> (808)
N/A 

>  <Target> (808)
RAAS

>  <Form> (808)
Hydrochloride

>  <CAS> (808)
82586-55-8

>  <URL> (808)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Scopine.cdx
csChFnd80/07292114262D

 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
    0.8018    2.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4001    3.4272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6833    3.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1048    5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7230    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1114    1.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6833    4.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    6.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  3  9  1  0  0  0  0
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  3 10  1  6  0  0  0
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  1 12  1  1  0  0  0
  8 13  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (809)
1010

>  <Formula> (809)
C8H13NO2

>  <MolWeight> (809)
155.19432

>  <Cat> (809)
S2545

>  <Name> (809)
Scopine

>  <Synonyms> (809)
N/A

>  <Target> (809)
Adrenergic Receptor

>  <Form> (809)
Free Base

>  <CAS> (809)
498-45-3

>  <URL> (809)
http://www.selleckchem.com/products/scopine.html

$$$$
Captopril.cdx
csChFnd80/07292114262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5380    5.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  9 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (810)
1012

>  <Formula> (810)
C9H15NO3S

>  <MolWeight> (810)
217.2853

>  <Cat> (810)
S2051

>  <Name> (810)
Captopril (Capoten)

>  <Synonyms> (810)
N/A 

>  <Target> (810)
RAAS

>  <Form> (810)
Free Base

>  <CAS> (810)
62571-86-2

>  <URL> (810)
http://www.selleckchem.com/products/captopril-capoten.html

$$$$
Cyproterone acetate.cdx
csChFnd80/07292114262D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  6  0  0  0
  6 20  1  6  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (811)
1014

>  <Formula> (811)
C24H29ClO4

>  <MolWeight> (811)
416.93766

>  <Cat> (811)
S2042

>  <Name> (811)
Cyproterone acetate

>  <Synonyms> (811)
N/A

>  <Target> (811)
Androgen Receptor/P450

>  <Form> (811)
Free Base

>  <CAS> (811)
427-51-0

>  <URL> (811)
http://www.selleckchem.com/products/cyproterone-acetate.html

$$$$
Cytidine.cdx
csChFnd80/07292114262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  1  1  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (812)
1015

>  <Formula> (812)
C9H13N3O5

>  <MolWeight> (812)
243.21662

>  <Cat> (812)
S2053

>  <Name> (812)
Cytidine

>  <Synonyms> (812)
N/A

>  <Target> (812)
Others

>  <Form> (812)
Free Base

>  <CAS> (812)
65-46-3

>  <URL> (812)
http://www.selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/07292114262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  1  0  0  0
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 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (813)
1016

>  <Formula> (813)
C9H11FN2O5

>  <MolWeight> (813)
246.1924432

>  <Cat> (813)
S2045

>  <Name> (813)
Doxifluridine

>  <Synonyms> (813)
N/A

>  <Target> (813)
Phosphorylase

>  <Form> (813)
Free Base

>  <CAS> (813)
436349

>  <URL> (813)
http://www.selleckchem.com/products/doxifluridine.html

$$$$
Gimeracil.cdx
csChFnd80/07292114262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (814)
1017

>  <Formula> (814)
C5H4ClNO2

>  <MolWeight> (814)
145.54376

>  <Cat> (814)
S2055

>  <Name> (814)
Gimeracil

>  <Synonyms> (814)
N/A

>  <Target> (814)
Dehydrogenase

>  <Form> (814)
Free Base

>  <CAS> (814)
103766-25-2

>  <URL> (814)
http://www.selleckchem.com/products/gimeracil.html

$$$$
ML133 HCL.cdx
csChFnd80/07292114262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    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
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 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
 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
M  END
>  <Mol_ID> (815)
1020

>  <Formula> (815)
C19H20ClNO

>  <MolWeight> (815)
313.8212

>  <Cat> (815)
S2825

>  <Name> (815)
ML133 HCL

>  <Synonyms> (815)
N/A 

>  <Target> (815)
Potassium Channel

>  <Form> (815)
Hydrochloride

>  <CAS> (815)
1222781-70-5

>  <URL> (815)
http://www.selleckchem.com/products/Ml-133-hcl.html

$$$$
CP 673451.cdx
csChFnd80/07292114262D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    1.2124    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
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  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
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
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 22 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (816)
1021

>  <Formula> (816)
C24H27N5O2

>  <MolWeight> (816)
417.50348

>  <Cat> (816)
S1536

>  <Name> (816)
CP 673451

>  <Synonyms> (816)
CP673451 

>  <Target> (816)
Others

>  <Form> (816)
Free Base

>  <CAS> (816)
343787-29-1

>  <URL> (816)
http://www.selleckchem.com/products/CP-673451.html

$$$$
LY2811376.cdx
csChFnd80/07292114262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (817)
1022

>  <Formula> (817)
C15H14F2N4S

>  <MolWeight> (817)
320.3602664

>  <Cat> (817)
S1528

>  <Name> (817)
LY2811376

>  <Synonyms> (817)
LY 2811376 

>  <Target> (817)
5-alpha Reductase

>  <Form> (817)
Free Base

>  <CAS> (817)
1194044-20-6

>  <URL> (817)
http://www.selleckchem.com/products/LY2811376.html

$$$$
Thalidomide.cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
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  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (818)
1023

>  <Formula> (818)
C13H10N2O4

>  <MolWeight> (818)
258.2295

>  <Cat> (818)
S1193

>  <Name> (818)
Thalidomide

>  <Synonyms> (818)
Thalomid 

>  <Target> (818)
E3 Ligase ,TNF-alpha

>  <Form> (818)
Free Base

>  <CAS> (818)
50-35-1

>  <URL> (818)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/07292114262D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  6  1  2  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
  9 11  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
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  9 20  1  1  0  0  0
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  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> (819)
1024

>  <Formula> (819)
C23H36N2O2

>  <MolWeight> (819)
372.54414

>  <Cat> (819)
S1197

>  <Name> (819)
Finasteride

>  <Synonyms> (819)
N/A 

>  <Target> (819)
5-alpha Reductase

>  <Form> (819)
Free Base

>  <CAS> (819)
98319-26-7

>  <URL> (819)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/07292114262D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  7  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
 18 19  1  0  0  0  0
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 28 30  2  0  0  0  0
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M  END
>  <Mol_ID> (820)
1025

>  <Formula> (820)
C22H35NO8

>  <MolWeight> (820)
441.5152

>  <Cat> (820)
S1206

>  <Name> (820)
Bisoprolol fumarate

>  <Synonyms> (820)
EMD33512

>  <Target> (820)
Adrenergic Receptor

>  <Form> (820)
fumarate

>  <CAS> (820)
104344-23-2

>  <URL> (820)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Dacarbazine.cdx
csChFnd80/07292114262D

 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
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    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> (821)
1026

>  <Formula> (821)
C6H10N6O

>  <MolWeight> (821)
182.1832

>  <Cat> (821)
S1221

>  <Name> (821)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (821)
DTIC 

>  <Target> (821)
DNA/RNA Synthesis

>  <Form> (821)
Free Base

>  <CAS> (821)
891986

>  <URL> (821)
http://www.selleckchem.com/products/Dacarbazine.html

$$$$
Acarbose.cdx
csChFnd80/07292114262D

 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> (822)
1029

>  <Formula> (822)
C25H43NO18

>  <MolWeight> (822)
645.60482

>  <Cat> (822)
S1271

>  <Name> (822)
Acarbose

>  <Synonyms> (822)
Prandase, Precose, Glucobay, Bay-g 5421 

>  <Target> (822)
Others

>  <Form> (822)
Free Base

>  <CAS> (822)
56180-94-0

>  <URL> (822)
http://www.selleckchem.com/products/Acarbose.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/07292114262D

 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> (823)
1030

>  <Formula> (823)
C14H22N2O

>  <MolWeight> (823)
234.33728

>  <Cat> (823)
S1357

>  <Name> (823)
Lidocaine (Alphacaine)

>  <Synonyms> (823)
Alphacaine, Xylocaine, lignocaine

>  <Target> (823)
Histamine Receptor

>  <Form> (823)
Free Base

>  <CAS> (823)
137-58-6

>  <URL> (823)
http://www.selleckchem.com/products/Lidocaine.html

$$$$
Tioxolone.cdx
csChFnd80/07292114262D

 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> (824)
1032

>  <Formula> (824)
C7H4O3S

>  <MolWeight> (824)
168.16986

>  <Cat> (824)
S2603

>  <Name> (824)
Tioxolone

>  <Synonyms> (824)
N/A 

>  <Target> (824)
Carbonic Anhydrase

>  <Form> (824)
Free Base

>  <CAS> (824)
4991-65-5

>  <URL> (824)
http://www.selleckchem.com/products/tioxolone.html

$$$$
PHA.cdx
csChFnd80/07292114262D

 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> (825)
1034

>  <Formula> (825)
C12H11N3O

>  <MolWeight> (825)
213.23524

>  <Cat> (825)
S2742

>  <Name> (825)
PHA-767491

>  <Synonyms> (825)
N/A 

>  <Target> (825)
CDK

>  <Form> (825)
Free Base

>  <CAS> (825)
845714-00-3

>  <URL> (825)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/07292114262D

 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> (826)
1035

>  <Formula> (826)
C18H30ClNO3

>  <MolWeight> (826)
343.8887

>  <Cat> (826)
S1827

>  <Name> (826)
Betaxolol hydrochloride (Betoptic)

>  <Synonyms> (826)
Lokren ,Kerlone 

>  <Target> (826)
Adrenergic Receptor

>  <Form> (826)
Hydrochloride

>  <CAS> (826)
63659-19-8

>  <URL> (826)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/07292114262D

 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> (827)
1036

>  <Formula> (827)
C7H6NaO3

>  <MolWeight> (827)
161.11051

>  <Cat> (827)
S3137

>  <Name> (827)
Sodium salicylate

>  <Synonyms> (827)
N/A 

>  <Target> (827)
NF-¦ÊB

>  <Form> (827)
sodium salt

>  <CAS> (827)
54-21-7

>  <URL> (827)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
Sulfamerazine.cdx
csChFnd80/07292114262D

 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
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (828)
1037

>  <Formula> (828)
C11H12N4O2S

>  <MolWeight> (828)
264.30358

>  <Cat> (828)
S3132

>  <Name> (828)
Sulfamerazine

>  <Synonyms> (828)
N/A 

>  <Target> (828)
Antifection

>  <Form> (828)
Free Base

>  <CAS> (828)
127-79-7

>  <URL> (828)
http://www.selleckchem.com/products/sulfamerazine.html

$$$$
TPCA-1.cdx
csChFnd80/07292114262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (829)
1039

>  <Formula> (829)
C12H10FN3O2S

>  <MolWeight> (829)
279.2901032

>  <Cat> (829)
S2824

>  <Name> (829)
TPCA-1

>  <Synonyms> (829)
N/A 

>  <Target> (829)
IKK

>  <Form> (829)
Free Base

>  <CAS> (829)
507475-17-4

>  <URL> (829)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Trimethoprim.cdx
csChFnd80/07292114262D

 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
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 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> (830)
1040

>  <Formula> (830)
C14H18N4O3

>  <MolWeight> (830)
290.31772

>  <Cat> (830)
S3129

>  <Name> (830)
Trimethoprim

>  <Synonyms> (830)
N/A 

>  <Target> (830)
Antifection

>  <Form> (830)
Free Base

>  <CAS> (830)
738-70-5

>  <URL> (830)
http://www.selleckchem.com/products/trimethoprim.html

$$$$
Estradiol Valerate.cdx
csChFnd80/07292114262D

 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
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    9.4248    3.5000    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
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (831)
1042

>  <Formula> (831)
C23H32O3

>  <MolWeight> (831)
356.49838

>  <Cat> (831)
S3149

>  <Name> (831)
Estradiol valerate

>  <Synonyms> (831)
N/A 

>  <Target> (831)
Estrogen/progestogen Receptor

>  <Form> (831)
Free Base

>  <CAS> (831)
979-32-8

>  <URL> (831)
http://www.selleckchem.com/products/estradiol-valerate.html

$$$$
Gliquidone.cdx
csChFnd80/07292114262D

 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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    5.0373   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 27  1  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <Mol_ID> (832)
1044

>  <Formula> (832)
C27H33N3O6S

>  <MolWeight> (832)
527.63242

>  <Cat> (832)
S3151

>  <Name> (832)
Gliquidone

>  <Synonyms> (832)
Glurenorm 

>  <Target> (832)
Potassium Channel

>  <Form> (832)
Free Base

>  <CAS> (832)
33342-05-1

>  <URL> (832)
http://www.selleckchem.com/products/gliquidone.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/07292114262D

 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> (833)
1049

>  <Formula> (833)
C8H14Cl2N2

>  <MolWeight> (833)
209.11616

>  <Cat> (833)
S3176

>  <Name> (833)
Betahistine 2HCl

>  <Synonyms> (833)
N/A 

>  <Target> (833)
Histamine Receptor

>  <Form> (833)
2HCl

>  <CAS> (833)
5579-84-0

>  <URL> (833)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Brinzolamide.cdx
csChFnd80/07292114262D

 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> (834)
1050

>  <Formula> (834)
C12H21N3O5S3

>  <MolWeight> (834)
383.50724

>  <Cat> (834)
S3178

>  <Name> (834)
Brinzolamide

>  <Synonyms> (834)
Azopt 

>  <Target> (834)
Carbonic Anhydrase

>  <Form> (834)
Free Base

>  <CAS> (834)
138890-62-7

>  <URL> (834)
http://www.selleckchem.com/products/brinzolamide.html

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/07292114262D

 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> (835)
1052

>  <Formula> (835)
C22H27BrN2O2S

>  <MolWeight> (835)
463.43098

>  <Cat> (835)
S3180

>  <Name> (835)
Eletriptan HBr

>  <Synonyms> (835)
N/A 

>  <Target> (835)
5-HT Receptor

>  <Form> (835)
HBr

>  <CAS> (835)
177834-92-3

>  <URL> (835)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

$$$$
Flumequine.cdx
csChFnd80/07292114262D

 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> (836)
1053

>  <Formula> (836)
C14H12FNO3

>  <MolWeight> (836)
261.2483832

>  <Cat> (836)
S3181

>  <Name> (836)
Flumequine

>  <Synonyms> (836)
N/A 

>  <Target> (836)
Topoisomerase

>  <Form> (836)
Free Base

>  <CAS> (836)
42835-25-6

>  <URL> (836)
http://www.selleckchem.com/products/flumequine.html

$$$$
Azlocillin sodium salt.cdx
csChFnd80/07292114262D

 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
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    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
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    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
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 17 18  1  0  0  0  0
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 15 20  2  0  0  0  0
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 27 28  1  0  0  0  0
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 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> (837)
1055

>  <Formula> (837)
C20H23N5NaO6S

>  <MolWeight> (837)
484.48129

>  <Cat> (837)
S3195

>  <Name> (837)
Azlocillin sodium salt

>  <Synonyms> (837)
N/A 

>  <Target> (837)
Antifection

>  <Form> (837)
Sodium Salt

>  <CAS> (837)
37091-65-9

>  <URL> (837)
http://www.selleckchem.com/products/azlocillin-sodium-salt.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/07292114262D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  2  0  0  0  0
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  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
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  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (838)
1056

>  <Formula> (838)
C21H26Cl2F3N3S

>  <MolWeight> (838)
480.4174496

>  <Cat> (838)
S3201

>  <Name> (838)
Trifluoperazine 2HCl

>  <Synonyms> (838)
 N/A 

>  <Target> (838)
Dopamine Receptor

>  <Form> (838)
Dihydrochlorid

>  <CAS> (838)
440-17-5

>  <URL> (838)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/07292114262D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    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
  2  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  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (839)
1058

>  <Formula> (839)
C9H12ClNO3

>  <MolWeight> (839)
217.64948

>  <Cat> (839)
S3185

>  <Name> (839)
Adrenalone HCl

>  <Synonyms> (839)
N/A 

>  <Target> (839)
Adrenergic Receptor

>  <Form> (839)
hydrochloride

>  <CAS> (839)
62-13-5

>  <URL> (839)
http://www.selleckchem.com/products/adrenalone-hcl.html

$$$$
Azacyclonol.cdx
csChFnd80/07292114262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9876    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
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    5.4124    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
  1  6  1  0  0  0  0
  7  8  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
  9 14  2  0  0  0  0
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  7 15  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (840)
1059

>  <Formula> (840)
C18H21NO

>  <MolWeight> (840)
267.36544

>  <Cat> (840)
S3196

>  <Name> (840)
Azacyclonol

>  <Synonyms> (840)
N/A 

>  <Target> (840)
5-HT Receptor

>  <Form> (840)
Free Base

>  <CAS> (840)
115-46-8

>  <URL> (840)
http://www.selleckchem.com/products/azacyclonol.html

$$$$
Triflusal.cdx
csChFnd80/07292114262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4124    1.2124    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  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
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 10 11  1  0  0  0  0
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 15 16  2  0  0  0  0
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 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (841)
1061

>  <Formula> (841)
C10H7F3O4

>  <MolWeight> (841)
248.1553896

>  <Cat> (841)
S3200

>  <Name> (841)
Triflusal

>  <Synonyms> (841)
N/A 

>  <Target> (841)
COX

>  <Form> (841)
Free Base

>  <CAS> (841)
322-79-2

>  <URL> (841)
http://www.selleckchem.com/products/triflusal.html

$$$$
AZD 6482.cdx
csChFnd80/07292114262D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (842)
1062

>  <Formula> (842)
C22H24N4O4

>  <MolWeight> (842)
408.45036

>  <Cat> (842)
S1462

>  <Name> (842)
AZD6482

>  <Synonyms> (842)
N/A 

>  <Target> (842)
PI3K

>  <Form> (842)
Free Base

>  <CAS> (842)
1173900-33-8

>  <URL> (842)
http://www.selleckchem.com/products/azd6482.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/07292114262D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4446    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (843)
1063

>  <Formula> (843)
C22H19ClN6O2S

>  <MolWeight> (843)
466.94326

>  <Cat> (843)
S2755

>  <Name> (843)
Varlitinib

>  <Synonyms> (843)
ARRY334543

>  <Target> (843)
EGFR

>  <Form> (843)
Free Base

>  <CAS> (843)
845272-21-1

>  <URL> (843)
http://www.selleckchem.com/products/arry334543.html

$$$$
Xylazine HCl.cdx
csChFnd80/07292114262D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (844)
1064

>  <Formula> (844)
C12H17ClN2S

>  <MolWeight> (844)
256.79478

>  <Cat> (844)
S2516

>  <Name> (844)
Xylazine HCl

>  <Synonyms> (844)
N/A 

>  <Target> (844)
Adrenergic Receptor

>  <Form> (844)
Hydrochloride

>  <CAS> (844)
23076-35-9

>  <URL> (844)
http://www.selleckchem.com/products/Xylazine(Rompun).html

$$$$
Catharanthine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (845)
1065

>  <Formula> (845)
C21H24N2O2

>  <MolWeight> (845)
336.42746

>  <Cat> (845)
S3202

>  <Name> (845)
Catharanthine

>  <Synonyms> (845)
N/A 

>  <Target> (845)
AChR

>  <Form> (845)
Free Base

>  <CAS> (845)
2468-21-5

>  <URL> (845)
http://www.selleckchem.com/products/catharanthine.html

$$$$
Moclobemide.cdx
csChFnd80/07292114262D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (846)
1067

>  <Formula> (846)
C13H17ClN2O2

>  <MolWeight> (846)
268.73928

>  <Cat> (846)
S3212

>  <Name> (846)
Moclobemide (Ro 111163)

>  <Synonyms> (846)
N/A 

>  <Target> (846)
MAO

>  <Form> (846)
Free Base

>  <CAS> (846)
71320-77-9

>  <URL> (846)
http://www.selleckchem.com/products/moclobemide.html

$$$$
Tideglusib.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (847)
1068

>  <Formula> (847)
C19H14N2O2S

>  <MolWeight> (847)
334.39166

>  <Cat> (847)
S2823

>  <Name> (847)
Tideglusib

>  <Synonyms> (847)
N/A 

>  <Target> (847)
GSK-3

>  <Form> (847)
Free Base

>  <CAS> (847)
865854-05-3 

>  <URL> (847)
http://www.selleckchem.com/products/tideglusib.html

$$$$
Sulfathiazole.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (848)
1071

>  <Formula> (848)
C9H9N3O2S2

>  <MolWeight> (848)
255.31666

>  <Cat> (848)
S3116

>  <Name> (848)
Sulfathiazole

>  <Synonyms> (848)
N/A 

>  <Target> (848)
Antifection

>  <Form> (848)
Free Base

>  <CAS> (848)
72-14-0

>  <URL> (848)
http://www.selleckchem.com/products/sulfathiazole.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (849)
1072

>  <Formula> (849)
C40H57N5O7

>  <MolWeight> (849)
719.90988

>  <Cat> (849)
S2853

>  <Name> (849)
Carfilzomib (PR-171)

>  <Synonyms> (849)
N/A 

>  <Target> (849)
Proteasome

>  <Form> (849)
Free Base

>  <CAS> (849)
868540-17-4

>  <URL> (849)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (850)
1073

>  <Formula> (850)
C17H14O4S

>  <MolWeight> (850)
314.35566

>  <Cat> (850)
S3043

>  <Name> (850)
Rofecoxib (Vioxx)

>  <Synonyms> (850)
N/A 

>  <Target> (850)
COX

>  <Form> (850)
Free Base

>  <CAS> (850)
N/A 

>  <URL> (850)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Azilsartan.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (851)
1074

>  <Formula> (851)
C25H20N4O5

>  <MolWeight> (851)
456.4501

>  <Cat> (851)
S3046

>  <Name> (851)
Azilsartan (TAK-536)

>  <Synonyms> (851)
N/A 

>  <Target> (851)
RAAS

>  <Form> (851)
Free Base

>  <CAS> (851)
147403-03-0

>  <URL> (851)
http://www.selleckchem.com/products/azilsartan-tak-536.html

$$$$
BML-190.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (852)
1076

>  <Formula> (852)
C23H23ClN2O4

>  <MolWeight> (852)
426.89272

>  <Cat> (852)
S2854

>  <Name> (852)
BML-190

>  <Synonyms> (852)
Indomethacin Morpholinylamide 

>  <Target> (852)
Cannabinoid Receptor

>  <Form> (852)
Free Base

>  <CAS> (852)
2854-32-2

>  <URL> (852)
http://www.selleckchem.com/products/bml-190.html

$$$$
Semaxanib.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (853)
1077

>  <Formula> (853)
C15H14N2O

>  <MolWeight> (853)
238.28446

>  <Cat> (853)
S2845

>  <Name> (853)
Semaxanib (SU5416)

>  <Synonyms> (853)
N/A 

>  <Target> (853)
VEGFR

>  <Form> (853)
Free Base

>  <CAS> (853)
194413-58-6

>  <URL> (853)
http://www.selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (854)
1078

>  <Formula> (854)
C18H22N4O4

>  <MolWeight> (854)
358.39168

>  <Cat> (854)
S2842

>  <Name> (854)
SAR131675

>  <Synonyms> (854)
N/A 

>  <Target> (854)
VEGFR

>  <Form> (854)
Free Base

>  <CAS> (854)
N/A

>  <URL> (854)
http://www.selleckchem.com/products/sar131675.html

$$$$
Equol.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (855)
1079

>  <Formula> (855)
C15H14O3

>  <MolWeight> (855)
242.26986

>  <Cat> (855)
S2450

>  <Name> (855)
Equol

>  <Synonyms> (855)
N/A 

>  <Target> (855)
Estrogen/progestogen Receptor

>  <Form> (855)
Free Base

>  <CAS> (855)
531-95-3

>  <URL> (855)
http://www.selleckchem.com/products/equol.html

$$$$
AM251.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (856)
1081

>  <Formula> (856)
C22H21Cl2IN4O

>  <MolWeight> (856)
555.23881

>  <Cat> (856)
S2819

>  <Name> (856)
AM251

>  <Synonyms> (856)
N/A 

>  <Target> (856)
Cannabinoid Receptor

>  <Form> (856)
Free Base

>  <CAS> (856)
183232-66-8

>  <URL> (856)
http://www.selleckchem.com/products/am251.html

$$$$
StemRegenin 1.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (857)
1082

>  <Formula> (857)
C24H23N5OS

>  <MolWeight> (857)
429.53732

>  <Cat> (857)
S2858

>  <Name> (857)
StemRegenin 1

>  <Synonyms> (857)
N/A 

>  <Target> (857)
AhR

>  <Form> (857)
Free Base

>  <CAS> (857)
1227633-49-9

>  <URL> (857)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
Otilonium Bromide.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (858)
1083

>  <Formula> (858)
C29H43BrN2O4

>  <MolWeight> (858)
563.56672

>  <Cat> (858)
S3047

>  <Name> (858)
Otilonium Bromide

>  <Synonyms> (858)
N/A

>  <Target> (858)
AChR

>  <Form> (858)
quaternary-N bromide salt

>  <CAS> (858)
26095-59-0

>  <URL> (858)
http://www.selleckchem.com/products/otilonium-bromide.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (859)
1084

>  <Formula> (859)
C9H12ClN3O4

>  <MolWeight> (859)
261.66228

>  <Cat> (859)
S1973

>  <Name> (859)
Cyclocytidine HCl

>  <Synonyms> (859)
N/A 

>  <Target> (859)
DNA/RNA Synthesis

>  <Form> (859)
Hydrochloride

>  <CAS> (859)
10212-25-6

>  <URL> (859)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/07292114262D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (860)
1085

>  <Formula> (860)
C15H8ClF6NO2

>  <MolWeight> (860)
383.6729392

>  <Cat> (860)
S2864

>  <Name> (860)
IMD0354

>  <Synonyms> (860)
N/A

>  <Target> (860)
IKK

>  <Form> (860)
Free Base

>  <CAS> (860)
978-62-1

>  <URL> (860)
http://www.selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (861)
1086

>  <Formula> (861)
C14H13N3O2S

>  <MolWeight> (861)
287.33692

>  <Cat> (861)
S2863

>  <Name> (861)
ML130

>  <Synonyms> (861)
N/A

>  <Target> (861)
NOD1

>  <Form> (861)
Free Base

>  <CAS> (861)
799264-47-4

>  <URL> (861)
http://www.selleckchem.com/products/ml130.html

$$$$
T0070907.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (862)
1087

>  <Formula> (862)
C12H8ClN3O3

>  <MolWeight> (862)
277.66322

>  <Cat> (862)
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T0070907

>  <Synonyms> (862)
N/A

>  <Target> (862)
PPAR

>  <Form> (862)
Free Base

>  <CAS> (862)
313516-66-4

>  <URL> (862)
http://www.selleckchem.com/products/t0070907.html

$$$$
E7050.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (863)
1088

>  <Formula> (863)
C33H37F2N7O4

>  <MolWeight> (863)
633.6881864

>  <Cat> (863)
S2859

>  <Name> (863)
Golvatinib (E7050) 

>  <Synonyms> (863)
E7050

>  <Target> (863)
c-Met, VEGFR

>  <Form> (863)
Free Base

>  <CAS> (863)
928037-13-2

>  <URL> (863)
http://www.selleckchem.com/products/golvatinib-e7050.html

$$$$
WHI-P154.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (864)
1090

>  <Formula> (864)
C16H14BrN3O3

>  <MolWeight> (864)
376.20466

>  <Cat> (864)
S2867

>  <Name> (864)
WHI-P154

>  <Synonyms> (864)
N/A

>  <Target> (864)
JAK, EGFR

>  <Form> (864)
Free Base

>  <CAS> (864)
211555-04-3

>  <URL> (864)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Alverine citrate.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (865)
1092

>  <Formula> (865)
C26H35NO7

>  <MolWeight> (865)
473.5586

>  <Cat> (865)
S3054

>  <Name> (865)
Alverine Citrate

>  <Synonyms> (865)
N/A

>  <Target> (865)
OX Receptor

>  <Form> (865)
Citrate

>  <CAS> (865)
5560-59-8

>  <URL> (865)
http://www.selleckchem.com/products/alverine-citrate.html

$$$$
Forskolin.cdx
csChFnd80/07292114262D

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    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    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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    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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 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
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 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
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 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> (866)
1094

>  <Formula> (866)
C22H34O7

>  <MolWeight> (866)
410.50116

>  <Cat> (866)
S2449

>  <Name> (866)
Forskolin

>  <Synonyms> (866)
Coleonol

>  <Target> (866)
cAMP

>  <Form> (866)
Free Base

>  <CAS> (866)
66575-29-9

>  <URL> (866)
http://www.selleckchem.com/products/forskolin.html

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/07292114262D

 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
   12.8723    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   16.3555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
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 18 21  1  0  0  0  0
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 29 30  2  0  0  0  0
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 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
 16 28  1  0  0  0  0
M  END
>  <Mol_ID> (867)
1095

>  <Formula> (867)
C22H32Cl4N10

>  <MolWeight> (867)
578.36848

>  <Cat> (867)
S3067

>  <Name> (867)
Chlorhexidine HCl

>  <Synonyms> (867)
N/A

>  <Target> (867)
Antifection

>  <Form> (867)
Dihydrochlorid

>  <CAS> (867)
3697-42-5

>  <URL> (867)
http://www.selleckchem.com/products/chlorhexidine-hcl.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/07292114262D

 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
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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
    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
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   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    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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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 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
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (868)
1100

>  <Formula> (868)
C28H37ClO7

>  <MolWeight> (868)
521.04218

>  <Cat> (868)
S3078

>  <Name> (868)
Beclomethasone dipropionate 

>  <Synonyms> (868)
Beclometasone dipropionate

>  <Target> (868)
Glucocorticoid Receptor

>  <Form> (868)
Free Base

>  <CAS> (868)
1327543

>  <URL> (868)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Dexmedetomidine.cdx
csChFnd80/07292114262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (869)
1104

>  <Formula> (869)
C13H16N2

>  <MolWeight> (869)
200.27954

>  <Cat> (869)
S3075

>  <Name> (869)
Dexmedetomidine

>  <Synonyms> (869)
N/A

>  <Target> (869)
Adrenergic Receptor

>  <Form> (869)
Free Base

>  <CAS> (869)
113775-47-6

>  <URL> (869)
http://www.selleckchem.com/products/dexmedetomidine.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/07292114262D

 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> (870)
1105

>  <Formula> (870)
CNa3O5P

>  <MolWeight> (870)
191.950771

>  <Cat> (870)
S3076

>  <Name> (870)
Foscarnet Sodium

>  <Synonyms> (870)
N/A

>  <Target> (870)
Reverse Transcriptase

>  <Form> (870)
Sodium

>  <CAS> (870)
63585-09-1
63585-09-1

>  <URL> (870)
http://www.selleckchem.com/products/foscarnet-sodium.html

$$$$
Acesulfame potassium.cdx
csChFnd80/07292114262D

 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> (871)
1106

>  <Formula> (871)
C4H5KNO4S

>  <MolWeight> (871)
202.2501

>  <Cat> (871)
S2884

>  <Name> (871)
Acesulfame Potassium 

>  <Synonyms> (871)
N/A

>  <Target> (871)
Others

>  <Form> (871)
Potassium Salt

>  <CAS> (871)
55589-62-3

>  <URL> (871)
http://www.selleckchem.com/products/acesulfame-potassium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/07292114262D

 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> (872)
1107

>  <Formula> (872)
C9H10O3

>  <MolWeight> (872)
166.1739

>  <Cat> (872)
S2425

>  <Name> (872)
Apocynin (Acetovanillone)

>  <Synonyms> (872)
N/A

>  <Target> (872)
NADPH oxidase

>  <Form> (872)
Free Base

>  <CAS> (872)
498-02-2

>  <URL> (872)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/07292114262D

 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> (873)
1108

>  <Formula> (873)
C23H28O6

>  <MolWeight> (873)
400.46482

>  <Cat> (873)
S3600

>  <Name> (873)
Schisandrin B

>  <Synonyms> (873)
N/A

>  <Target> (873)
Others

>  <Form> (873)
Free Base

>  <CAS> (873)
61281-37-6

>  <URL> (873)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/07292114262D

 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> (874)
1109

>  <Formula> (874)
C38H44O8

>  <MolWeight> (874)
628.75116

>  <Cat> (874)
S2448

>  <Name> (874)
Gambogic Acid

>  <Synonyms> (874)
N/A

>  <Target> (874)
Bcl-2,Caspase

>  <Form> (874)
Free Base

>  <CAS> (874)
2752-65-0

>  <URL> (874)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/07292114262D

 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
    0.0000    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    6.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.4218    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  1  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (875)
1110

>  <Formula> (875)
C22H19ClO3

>  <MolWeight> (875)
366.83746

>  <Cat> (875)
S3079

>  <Name> (875)
Atovaquone (Atavaquone)

>  <Synonyms> (875)
N/A

>  <Target> (875)
Antifection

>  <Form> (875)
Free Base

>  <CAS> (875)
95233-18-4

>  <URL> (875)
http://www.selleckchem.com/products/atovaquone-atavaquone.html

$$$$
U-104.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (876)
1112

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C13H12FN3O3S

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S2866

>  <Name> (876)
U-104

>  <Synonyms> (876)
N/A

>  <Target> (876)
Carbonic Anhydrase

>  <Form> (876)
Free Base

>  <CAS> (876)
178606-66-1

>  <URL> (876)
http://www.selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (877)
1114

>  <Formula> (877)
C21H26N4O8S

>  <MolWeight> (877)
494.51814

>  <Cat> (877)
S2874

>  <Name> (877)
Camostat Mesilate (FOY-305)

>  <Synonyms> (877)
N/A

>  <Target> (877)
HCV Protease

>  <Form> (877)
Mesilate

>  <CAS> (877)
59721-29-8

>  <URL> (877)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (878)
1115

>  <Formula> (878)
C30H30ClN3O4

>  <MolWeight> (878)
532.0299

>  <Cat> (878)
S3052

>  <Name> (878)
Rupatadine Fumarate

>  <Synonyms> (878)
N/A

>  <Target> (878)
Histamine Receptor

>  <Form> (878)
Fumarate

>  <CAS> (878)
182349-12-8

>  <URL> (878)
http://www.selleckchem.com/products/rupatadine-fumarate.html

$$$$
GW4064.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (879)
1116

>  <Formula> (879)
C28H22Cl3NO4

>  <MolWeight> (879)
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>  <Cat> (879)
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Others

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118-00-3

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5-HT Receptor

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DihydrobroMide

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162831-31-4

>  <URL> (882)
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251992-66-2

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   10.0531    2.3090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8406    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    2.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5371    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 26 27  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
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 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (885)
1122

>  <Formula> (885)
C28H32N2O7

>  <MolWeight> (885)
508.56288

>  <Cat> (885)
S3083

>  <Name> (885)
Indacaterol Maleate

>  <Synonyms> (885)
N/A

>  <Target> (885)
Adrenergic Receptor

>  <Form> (885)
Maleate

>  <CAS> (885)
753498-25-8

>  <URL> (885)
http://www.selleckchem.com/products/indacaterol-maleate.html

$$$$
Betulinic acid.cdx
csChFnd80/07292114262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 31  1  1  0  0  0
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 25 36  1  0  0  0  0
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M  END
>  <Mol_ID> (886)
1123

>  <Formula> (886)
C30H48O3

>  <MolWeight> (886)
456.70032

>  <Cat> (886)
S3603

>  <Name> (886)
Betulinic acid

>  <Target> (886)
N/A

>  <Form> (886)
Free Base

>  <CAS> (886)
472-15-1

>  <URL> (886)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/07292114262D

 27 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (887)
1124

>  <Formula> (887)
C20H24O6

>  <MolWeight> (887)
360.40096

>  <Cat> (887)
S3604

>  <Name> (887)
Triptolide

>  <Synonyms> (887)
N/A

>  <Target> (887)
NF-¦ÊB

>  <Form> (887)
Free Base

>  <CAS> (887)
38748-32-2

>  <URL> (887)
http://www.selleckchem.com/products/triptolide.html

$$$$
PF-562271.cdx
csChFnd80/07292114262D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (888)
1125

>  <Formula> (888)
C21H20F3N7O3S

>  <MolWeight> (888)
507.4888096

>  <Cat> (888)
S2890

>  <Name> (888)
PF-562271

>  <Synonyms> (888)
N/A

>  <Form> (888)
Free Base

>  <CAS> (888)
717907-75-0

>  <URL> (888)
http://www.selleckchem.com/products/pf-562271.html

$$$$
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Pirfenidone

>  <Synonyms> (889)
N/A

>  <Target> (889)
TGF-beta/Smad

>  <Form> (889)
Free Base

>  <CAS> (889)
53179-13-8

>  <URL> (889)
http://www.selleckchem.com/products/pirfenidone.html

$$$$
Tempol.cdx
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2226-96-2

>  <URL> (890)
http://www.selleckchem.com/products/tempol-4-hydroxy-tempo.html

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GluR

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Free Base

>  <CAS> (891)
1161205-04-4

>  <URL> (891)
http://www.selleckchem.com/products/vu-0361737.html

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GW 441756.cdx
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Free Base

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504433-23-2

>  <URL> (892)
http://www.selleckchem.com/products/gw-441756.html

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S6 Kinase

>  <Form> (893)
Free Base

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501437-28-1

>  <URL> (893)
http://www.selleckchem.com/products/bi-d1870.html

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>  <CAS> (894)
607742-69-8

>  <URL> (894)
http://www.selleckchem.com/products/sb-742457.html

$$$$
ZM323881 HCl.cdx
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M  END
>  <Mol_ID> (895)
1134

>  <Formula> (895)
C22H19ClFN3O2

>  <MolWeight> (895)
411.8565632

>  <Cat> (895)
S2896

>  <Name> (895)
ZM 323881 HCl

>  <Synonyms> (895)
N/A

>  <Target> (895)
VEGFR

>  <Form> (895)
Hydrochloride

>  <CAS> (895)
193000-39-4

>  <URL> (895)
http://www.selleckchem.com/products/zm-323881-hcl.html

$$$$
ZM306416.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (896)
1135

>  <Formula> (896)
C16H13ClFN3O2

>  <MolWeight> (896)
333.7447232

>  <Cat> (896)
S2897

>  <Name> (896)
ZM 306416

>  <Synonyms> (896)
N/A

>  <Target> (896)
VEGFR

>  <Form> (896)
Free Base

>  <CAS> (896)
690206-97-4

>  <URL> (896)
http://www.selleckchem.com/products/zm-306416.html

$$$$
CCG 50014.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (897)
1136

>  <Formula> (897)
C16H13FN2O2S

>  <MolWeight> (897)
316.3500232

>  <Cat> (897)
S2901

>  <Name> (897)
CCG 50014

>  <Synonyms> (897)
N/A

>  <Target> (897)
Others

>  <Form> (897)
Free Base

>  <CAS> (897)
883050-24-6

>  <URL> (897)
http://www.selleckchem.com/products/ccg-50014.html

$$$$
JNJ7777120.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (898)
1139

>  <Formula> (898)
C14H16ClN3O

>  <MolWeight> (898)
277.74934

>  <Cat> (898)
S2905

>  <Name> (898)
JNJ-7777120

>  <Synonyms> (898)
JNJ 7777120

>  <Target> (898)
Histamine Receptor

>  <Form> (898)
Free Base

>  <CAS> (898)
459168-41-3

>  <URL> (898)
http://www.selleckchem.com/products/jnj-7777120.html

$$$$
4-AMINOHIPPURIC ACID.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (899)
1140

>  <Formula> (899)
C9H10N2O3

>  <MolWeight> (899)
194.1873

>  <Cat> (899)
S2883

>  <Name> (899)
4-Aminohippuric Acid

>  <Synonyms> (899)
N/A

>  <Target> (899)
Others

>  <Form> (899)
Free Base

>  <CAS> (899)
61-78-9

>  <URL> (899)
http://www.selleckchem.com/products/4-aminohippuric-acid.html

$$$$
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    3.6331    2.1000    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
    4.8455    0.0000    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
    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
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (900)
1141

>  <Formula> (900)
C23H27Cl2N3O2

>  <MolWeight> (900)
448.38538

>  <Cat> (900)
S1975

>  <Name> (900)
Aripiprazole (Abilify)

>  <Synonyms> (900)
N/A

>  <Target> (900)
5-HT Receptor

>  <Form> (900)
Free Base

>  <CAS> (900)
129722-12-9

>  <URL> (900)
http://www.selleckchem.com/products/aripiprazole-abilify.html

$$$$
Almotriptan malate.cdx
csChFnd80/07292114262D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.5014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    2.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0279    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261    5.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (901)
1143

>  <Formula> (901)
C21H31N3O7S

>  <MolWeight> (901)
469.55174

>  <Cat> (901)
S2096

>  <Name> (901)
Almotriptan malate (Axert)

>  <Synonyms> (901)
N/A

>  <Target> (901)
5-HT Receptor

>  <Form> (901)
Malate

>  <CAS> (901)
181183-52-8

>  <URL> (901)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/07292114262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (902)
1144

>  <Formula> (902)
C19H21ClFNO3

>  <MolWeight> (902)
365.8263432

>  <Cat> (902)
S3005

>  <Name> (902)
Paroxetine HCl

>  <Synonyms> (902)
N/A

>  <Target> (902)
5-HT Receptor

>  <Form> (902)
Hydrochloride

>  <CAS> (902)
78246-49-8

>  <URL> (902)
http://www.selleckchem.com/products/paroxetine-hcl.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/07292114262D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   11.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    9.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    6.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (903)
1146

>  <Formula> (903)
C27H37ClN2O5

>  <MolWeight> (903)
505.04608

>  <Cat> (903)
S2086

>  <Name> (903)
Ivabradine HCl (Procoralan)

>  <Synonyms> (903)
N/A

>  <Target> (903)
Adrenergic Receptor

>  <Form> (903)
HCl

>  <CAS> (903)
148849-67-6

>  <URL> (903)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/07292114262D

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.9896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580   10.6896    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    6.0580   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (904)
1149

>  <Formula> (904)
C65H82N2O18S2

>  <MolWeight> (904)
1243.47918

>  <Cat> (904)
S2113

>  <Name> (904)
Cisatracurium besylate (Nimbex)

>  <Synonyms> (904)
N/A

>  <Target> (904)
Adrenergic Receptor

>  <Form> (904)
Besylate

>  <CAS> (904)
96946-42-8

>  <URL> (904)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (905)
1152

>  <Formula> (905)
C20H24ClNO4

>  <MolWeight> (905)
377.86186

>  <Cat> (905)
S2103

>  <Name> (905)
Naltrexone HCl

>  <Synonyms> (905)
N/A

>  <Target> (905)
Opioid Receptor

>  <Form> (905)
HCl

>  <CAS> (905)
16676-29-2

>  <URL> (905)
http://www.selleckchem.com/products/naltrexone-hcl.html

$$$$
PF477736.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (906)
1153

>  <Formula> (906)
C22H25N7O2

>  <MolWeight> (906)
419.4796

>  <Cat> (906)
S2904

>  <Name> (906)
PF 477736

>  <Synonyms> (906)
PF-00477736

>  <Target> (906)
Chk

>  <Form> (906)
Free Base

>  <CAS> (906)
952021-60-2

>  <URL> (906)
http://www.selleckchem.com/products/pf-477736.html

$$$$
GW9662.cdx
csChFnd80/07292114262D

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PPAR

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22978-25-2

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PKC

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Free Base

>  <CAS> (908)
133053-19-7

>  <URL> (908)
http://www.selleckchem.com/products/go-6983.html

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>  <Synonyms> (909)
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>  <Target> (909)
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423735-93-7

>  <URL> (909)
http://www.selleckchem.com/products/ml-161.html

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>  <Target> (910)
HIF

>  <Form> (910)
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>  <CAS> (910)
931398-72-0

>  <URL> (910)
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Icotinib

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BPI-2009H 

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EGFR

>  <Form> (916)
Free Base

>  <CAS> (916)
610798-31-7

>  <URL> (916)
http://www.selleckchem.com/products/icotinib.html

$$$$
TAK 715.cdx
csChFnd80/07292114262D

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1166

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C24H21N3OS

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S2928

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TAK 715

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N/A 

>  <Target> (917)
p38 MAPK

>  <Form> (917)
Free Base

>  <CAS> (917)
303162-79-0

>  <URL> (917)
http://www.selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (918)
1167

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C10H10N2O2S

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S2926

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TDZD-8

>  <Synonyms> (918)
N/A

>  <Target> (918)
GSK-3

>  <Form> (918)
Free Base

>  <CAS> (918)
327036-89-5 

>  <URL> (918)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
Melatonin.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (919)
1168

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C13H16N2O2

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Melatonin

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Melatonex

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MT Receptor

>  <Form> (919)
Free Base

>  <CAS> (919)
73-31-4

>  <URL> (919)
http://www.selleckchem.com/products/Melatonin.html

$$$$
Felbamate.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (920)
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C11H14N2O4

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Felbamate

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Felbatol

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NMDAR

>  <Form> (920)
Free Base

>  <CAS> (920)
25451-15-4

>  <URL> (920)
http://www.selleckchem.com/products/Felbamate.html

$$$$
Fluvoxamine maleate.cdx
csChFnd80/07292114262D

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   12.3457    7.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    6.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0846    4.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0804    3.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 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
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 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> (921)
1170

>  <Formula> (921)
C19H25F3N2O6

>  <MolWeight> (921)
434.4068096

>  <Cat> (921)
S1336

>  <Name> (921)
Fluvoxamine maleate

>  <Synonyms> (921)
Luvox

>  <Target> (921)
5-HT Receptor

>  <Form> (921)
Maleate

>  <CAS> (921)
61718-82-9

>  <URL> (921)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/07292114262D

 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
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    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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 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
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 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> (922)
1171

>  <Formula> (922)
C15H12N2O2

>  <MolWeight> (922)
252.26798

>  <Cat> (922)
S1391

>  <Name> (922)
Oxcarbazepine

>  <Synonyms> (922)
Trileptal

>  <Target> (922)
Sodium Channel

>  <Form> (922)
Free Base

>  <CAS> (922)
28721-07-5

>  <URL> (922)
http://www.selleckchem.com/products/Oxcarbazepine.html

$$$$
H-89.cdx
csChFnd80/07292114262D

 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
    3.6373    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    8.4702    1.2058    0.0000 N   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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   15.7280    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (923)
1172

>  <Formula> (923)
C20H22BrCl2N3O2S

>  <MolWeight> (923)
519.28258

>  <Cat> (923)
S1582

>  <Name> (923)
H 89 2HCl

>  <Synonyms> (923)
N/A

>  <Target> (923)
S6 Kinase

>  <Form> (923)
Dihydrochloride

>  <CAS> (923)
130964-39-5

>  <URL> (923)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/07292114262D

 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
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    3.8039    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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> (924)
1173

>  <Formula> (924)
C8H8Cl3N3O4S2

>  <MolWeight> (924)
380.65582

>  <Cat> (924)
S1667

>  <Name> (924)
Trichlormethiazide (Achletin)

>  <Synonyms> (924)
Achletin, Diu-Hydrin, Triflumen

>  <Target> (924)
Others

>  <Form> (924)
Free Base

>  <CAS> (924)
133-67-5

>  <URL> (924)
http://www.selleckchem.com/products/Trichlormethiazide(Achletin).html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/07292114262D

 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
    9.4735    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  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
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  1 12  1  0  0  0  0
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 18 13  2  0  0  0  0
M  END
>  <Mol_ID> (925)
1174

>  <Formula> (925)
C14H12O3S

>  <MolWeight> (925)
260.30828

>  <Cat> (925)
S1761

>  <Name> (925)
Suprofen (Profenal)

>  <Synonyms> (925)
Profenal, Topalgic, Suprol

>  <Target> (925)
COX

>  <Form> (925)
Free Base

>  <CAS> (925)
40828-46-4

>  <URL> (925)
http://www.selleckchem.com/products/Suprofen(Profenal).html

$$$$
Pranlukast.cdx
csChFnd80/07292114262D

 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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    3.4240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1562    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3644    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9975    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9975    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726    2.1000    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
  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> (926)
1175

>  <Formula> (926)
C27H23N5O4

>  <MolWeight> (926)
481.50262

>  <Cat> (926)
S1829

>  <Name> (926)
Pranlukast

>  <Synonyms> (926)
N/A

>  <Target> (926)
Others

>  <Form> (926)
Free Base

>  <CAS> (926)
103177-37-3

>  <URL> (926)
http://www.selleckchem.com/products/pranlukast.html

$$$$
Oxfendazole.cdx
csChFnd80/07292114262D

 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
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    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (927)
1176

>  <Formula> (927)
C15H13N3O3S

>  <MolWeight> (927)
315.34702

>  <Cat> (927)
S1830

>  <Name> (927)
Oxfendazole

>  <Synonyms> (927)
N/A

>  <Target> (927)
Antifection

>  <Form> (927)
Free Base

>  <CAS> (927)
53716-50-0

>  <URL> (927)
http://www.selleckchem.com/products/oxfendazole.html

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/07292114262D

 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
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    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  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
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (928)
1177

>  <Formula> (928)
C9H9Cl2N5S

>  <MolWeight> (928)
290.17226

>  <Cat> (928)
S1437

>  <Name> (928)
Tizanidine HCl

>  <Synonyms> (928)
Zanaflex, Sirdalud

>  <Target> (928)
Adrenergic Receptor

>  <Form> (928)
Hydrochloride

>  <CAS> (928)
64461-82-1

>  <URL> (928)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Linezolid.cdx
csChFnd80/07292114262D

 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
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    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  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
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 17 18  3  0  0  0  0
 15 19  2  0  0  0  0
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 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 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> (929)
1179

>  <Formula> (929)
C23H23N7O5

>  <MolWeight> (929)
477.47262

>  <Cat> (929)
S1497

>  <Name> (929)
Pralatrexate(Folotyn)

>  <Synonyms> (929)
Folotyn

>  <Target> (929)
DHFR

>  <Form> (929)
Free Base

>  <CAS> (929)
146464-95-1

>  <URL> (929)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/07292114262D

 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
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    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
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    6.0580    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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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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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
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M  END
>  <Mol_ID> (930)
1182

>  <Formula> (930)
C19H29ClN2O4

>  <MolWeight> (930)
384.89756

>  <Cat> (930)
S1880

>  <Name> (930)
Roxatidine acetate HCl

>  <Synonyms> (930)
N/A

>  <Target> (930)
Histamine Receptor

>  <Form> (930)
Hydrochloride

>  <CAS> (930)
93793-83-0

>  <URL> (930)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/07292114262D

 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
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    2.2257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1875    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
   10.8652    3.1203    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  1  0  0  0  0
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 13 14  1  0  0  0  0
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  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> (931)
1184

>  <Formula> (931)
C9H10N4O2S2

>  <MolWeight> (931)
270.3313

>  <Cat> (931)
S1957

>  <Name> (931)
Sulfamethizole (Proklar)

>  <Synonyms> (931)
Proklar

>  <Target> (931)
Antifection

>  <Form> (931)
Free Base

>  <CAS> (931)
144-82-1

>  <URL> (931)
http://www.selleckchem.com/products/Sulfamethizole(Proklar).html

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/07292114262D

 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
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  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
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    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 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> (932)
1185

>  <Formula> (932)
C17H20N2O2

>  <MolWeight> (932)
284.3529

>  <Cat> (932)
S1913

>  <Name> (932)
Tropicamide

>  <Synonyms> (932)
N/A

>  <Target> (932)
AChR

>  <Form> (932)
Free Base

>  <CAS> (932)
1508-75-4

>  <URL> (932)
http://www.selleckchem.com/products/tropicamide.html

$$$$
Rebamipide.cdx
csChFnd80/07292114262D

 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
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    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (933)
1193

>  <Formula> (933)
C19H15ClN2O4

>  <MolWeight> (933)
370.7864

>  <Cat> (933)
S2032

>  <Name> (933)
Rebamipide

>  <Synonyms> (933)
N/A

>  <Target> (933)
Others

>  <Form> (933)
Free Base

>  <CAS> (933)
90098-04-7

>  <URL> (933)
http://www.selleckchem.com/products/rebamipide.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/07292114262D

 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
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    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    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  2  0  0  0  0  0  0  0  0  0
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    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 22  1  0  0  0  0
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 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> (934)
1195

>  <Formula> (934)
C24H36O5

>  <MolWeight> (934)
404.53964

>  <Cat> (934)
S2061

>  <Name> (934)
Lovastatin (Mevacor)

>  <Synonyms> (934)
N/A

>  <Target> (934)
HMG-CoA Reductase

>  <Form> (934)
Free Base

>  <CAS> (934)
75330-75-5

>  <URL> (934)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Balofloxacin.cdx
csChFnd80/07292114262D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
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 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> (935)
1197

>  <Formula> (935)
C20H24FN3O4

>  <MolWeight> (935)
389.4206632

>  <Cat> (935)
S2064

>  <Name> (935)
Balofloxacin

>  <Synonyms> (935)
N/A

>  <Target> (935)
Topoisomerase

>  <Form> (935)
Free Base

>  <CAS> (935)
127294-70-6

>  <URL> (935)
http://www.selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/07292114262D

 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
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   11.8816    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (936)
1198

>  <Formula> (936)
C22H29N3O4S

>  <MolWeight> (936)
431.54836

>  <Cat> (936)
S2065

>  <Name> (936)
Lafutidine

>  <Synonyms> (936)
N/A

>  <Target> (936)
Histamine Receptor

>  <Form> (936)
Free Base

>  <CAS> (936)
118288-08-7

>  <URL> (936)
http://www.selleckchem.com/products/lafutidine.html

$$$$
Argatroban.cdx
csChFnd80/07292114262D

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    0.0000    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (937)
1200

>  <Formula> (937)
C23H36N6O5S

>  <MolWeight> (937)
508.63414

>  <Cat> (937)
S2069

>  <Name> (937)
Argatroban

>  <Synonyms> (937)
N/A

>  <Target> (937)
Thrombin

>  <Form> (937)
Free Base

>  <CAS> (937)
74863-84-6

>  <URL> (937)
http://www.selleckchem.com/products/argatroban.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (938)
1203

>  <Formula> (938)
C66H68CaF2N4O10

>  <MolWeight> (938)
1155.3417264

>  <Cat> (938)
S2077

>  <Name> (938)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (938)
N/A

>  <Target> (938)
HMG-CoA Reductase

>  <Form> (938)
Calcium 

>  <CAS> (938)
134523-03-8

>  <URL> (938)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/07292114262D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    1.2167    3.4379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5730    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 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
 16  9  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (939)
1204

>  <Formula> (939)
C8H15N7O2S3

>  <MolWeight> (939)
337.4454

>  <Cat> (939)
S2078

>  <Name> (939)
Famotidine (Pepcid)

>  <Synonyms> (939)
N/A

>  <Target> (939)
Histamine Receptor

>  <Form> (939)
Free Base

>  <CAS> (939)
76824-35-6

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

$$$$
Cleviprex.cdx
csChFnd80/07292114262D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6500    6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4428    5.5943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4412    8.3904    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 21  2  0  0  0  0
 19 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (940)
1206

>  <Formula> (940)
C21H23Cl2NO6

>  <MolWeight> (940)
456.31642

>  <Cat> (940)
S2080

>  <Name> (940)
Clevidipine Butyrate

>  <Synonyms> (940)
N/A

>  <Target> (940)
Calcium Channel

>  <Form> (940)
Free Base

>  <CAS> (940)
167221-71-8

>  <URL> (940)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/07292114262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (941)
1207

>  <Formula> (941)
C20H26ClNO2

>  <MolWeight> (941)
347.87894

>  <Cat> (941)
S2082

>  <Name> (941)
Adiphenine HCl

>  <Synonyms> (941)
N/A

>  <Target> (941)
AChR

>  <Form> (941)
HCl

>  <CAS> (941)
50-42-0

>  <URL> (941)
http://www.selleckchem.com/products/adiphenine-hcl.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/07292114262D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1883    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8299    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0423    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2547    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8299    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (942)
1208

>  <Formula> (942)
C18H28N2O8

>  <MolWeight> (942)
400.42352

>  <Cat> (942)
S2087

>  <Name> (942)
Rivastigmine tartrate (Exelon)

>  <Synonyms> (942)
N/A

>  <Target> (942)
AChR

>  <Form> (942)
Tartrate

>  <CAS> (942)
129101-54-8

>  <URL> (942)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/07292114262D

 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
    4.6364    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (943)
1209

>  <Formula> (943)
C13H17ClN2

>  <MolWeight> (943)
236.74048

>  <Cat> (943)
S2090

>  <Name> (943)
Dexmedetomidine HCl (Precedex)

>  <Synonyms> (943)
N/A

>  <Target> (943)
Androgen Receptor

>  <Form> (943)
HCl

>  <CAS> (943)
145108-58-3

>  <URL> (943)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Bexarotene.cdx
csChFnd80/07292114262D

 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
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (944)
1211

>  <Formula> (944)
C24H28O2

>  <MolWeight> (944)
348.47792

>  <Cat> (944)
S2098

>  <Name> (944)
Bexarotene

>  <Synonyms> (944)
N/A

>  <Target> (944)
Retinoid Receptor

>  <Form> (944)
Free Base

>  <CAS> (944)
153559-49-0

>  <URL> (944)
http://www.selleckchem.com/products/bexarotene.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/07292114262D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6227    3.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9606    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4720    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720    6.8768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3877    7.0855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614    6.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9095    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696    3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6809    4.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186    2.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579    8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    7.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8108    8.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2413    9.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8490    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (945)
1212

>  <Formula> (945)
C23H29ClN2O5S2

>  <MolWeight> (945)
513.06976

>  <Cat> (945)
S2099

>  <Name> (945)
Temocapril HCl

>  <Synonyms> (945)
N/A

>  <Target> (945)
RAAS

>  <Form> (945)
Hydrochloride

>  <CAS> (945)
110221-44-8

>  <URL> (945)
http://www.selleckchem.com/products/temocapril-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/07292114262D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (946)
1213

>  <Formula> (946)
C17H27N3O7S

>  <MolWeight> (946)
417.47718

>  <Cat> (946)
S2101

>  <Name> (946)
Gabexate mesylate

>  <Synonyms> (946)
N/A

>  <Target> (946)
Proteasome

>  <Form> (946)
Mesylate

>  <CAS> (946)
56974-61-9

>  <URL> (946)
http://www.selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/07292114262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (947)
1214

>  <Formula> (947)
C13H17NO3S

>  <MolWeight> (947)
267.34398

>  <Cat> (947)
S2102

>  <Name> (947)
Rasagiline mesylate

>  <Synonyms> (947)
N/A

>  <Target> (947)
MAO

>  <Form> (947)
Mesylate

>  <CAS> (947)
161735-79-1

>  <URL> (947)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/07292114262D

 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
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    3.5000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    6.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.1933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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  7  9  1  0  0  0  0
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 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
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 26 27  1  1  0  0  0
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 28 29  1  1  0  0  0
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 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (948)
1215

>  <Formula> (948)
C21H28F3N3O7

>  <MolWeight> (948)
491.4581296

>  <Cat> (948)
S2108

>  <Name> (948)
Flunixin meglumin

>  <Synonyms> (948)
N/A

>  <Target> (948)
COX

>  <Form> (948)
Meglumin

>  <CAS> (948)
42461-84-7

>  <URL> (948)
http://www.selleckchem.com/products/flunixin-meglumin.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/07292114262D

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    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
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    0.0000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7637    2.1394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  9 19  1  0  0  0  0
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 19 21  1  0  0  0  0
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 26 21  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
 31 33  1  0  0  0  0
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 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> (949)
1216

>  <Formula> (949)
C31H45ClN2O5S

>  <MolWeight> (949)
593.2174

>  <Cat> (949)
S2114

>  <Name> (949)
Dronedarone HCl (Multaq)

>  <Synonyms> (949)
N/A

>  <Target> (949)
Potassium Channel,Sodium

>  <Form> (949)
HCl

>  <CAS> (949)
141625-93-6

>  <URL> (949)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$

csChFnd80/07292114262D

 60 59  0  0  0  0  0  0  0  0999 V2000
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    6.0622    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 52  1  0  0  0  0
 59 60  1  0  0  0  0
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 49 51  1  0  0  0  0
 43 46  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (950)
1218

>  <Formula> (950)
C44H76N4O10S2

>  <MolWeight> (950)
885.22504

>  <Cat> (950)
S2118

>  <Name> (950)
Ibutilide fumarate

>  <Synonyms> (950)
N/A

>  <Target> (950)
Sodium Channel

>  <Form> (950)
Fumarate

>  <CAS> (950)
122647-32-9

>  <URL> (950)
http://www.selleckchem.com/products/ibutilide-fumarate.html

$$$$
LORELCO (probucol).cdx
csChFnd80/07292114262D

 35 36  0  0  0  0  0  0  0  0999 V2000
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   11.9114    7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0004    4.5771    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
  3  7  1  0  0  0  0
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  7 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
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 23 18  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
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 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
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 33 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (951)
1219

>  <Formula> (951)
C31H48O2S2

>  <MolWeight> (951)
516.84162

>  <Cat> (951)
S2119

>  <Name> (951)
Probucol

>  <Synonyms> (951)
N/A

>  <Target> (951)
Others

>  <Form> (951)
Free Base

>  <CAS> (951)
23288-49-5

>  <URL> (951)
http://www.selleckchem.com/products/probucol.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/07292114262D

 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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 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
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 27 33  1  0  0  0  0
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 27 35  2  0  0  0  0
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M  END
>  <Mol_ID> (952)
1222

>  <Formula> (952)
C24H30F2O6

>  <MolWeight> (952)
452.4882064

>  <Cat> (952)
S2470

>  <Name> (952)
Fluocinolone acetonide (Flucort-N)

>  <Synonyms> (952)
Flucort-N

>  <Target> (952)
Glucocorticoid Receptor

>  <Form> (952)
Free Base

>  <CAS> (952)
67-73-2

>  <URL> (952)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/07292114262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (953)
1223

>  <Formula> (953)
C18H23Cl2NO

>  <MolWeight> (953)
340.28732

>  <Cat> (953)
S2499

>  <Name> (953)
Phenoxybenzamine HCl

>  <Synonyms> (953)
N/A

>  <Target> (953)
Androgen Receptor

>  <Form> (953)
HCl

>  <CAS> (953)
63-92-3

>  <URL> (953)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Tenoxicam.cdx
csChFnd80/07292114262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 11 16  1  0  0  0  0
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 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
>  <Mol_ID> (954)
1226

>  <Formula> (954)
C13H11N3O4S2

>  <MolWeight> (954)
337.37414

>  <Cat> (954)
S2512

>  <Name> (954)
Tenoxicam(Mobiflex)

>  <Synonyms> (954)
Mobiflex

>  <Target> (954)
COX

>  <Form> (954)
Free Base

>  <CAS> (954)
59804-37-4

>  <URL> (954)
http://www.selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/07292114262D

 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
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    3.6331    5.5879    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
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5410    4.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  6 11  1  0  0  0  0
  4 12  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
M  END
>  <Mol_ID> (955)
1228

>  <Formula> (955)
C16H25ClN2

>  <MolWeight> (955)
280.8361

>  <Cat> (955)
S2576

>  <Name> (955)
Xylometazoline HCl

>  <Synonyms> (955)
N/A

>  <Target> (955)
Adrenergic Receptor

>  <Form> (955)
HCl

>  <CAS> (955)
1218-35-5

>  <URL> (955)
http://www.selleckchem.com/products/xylometazoline-hcl.html

$$$$
Clevudine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (956)
1231

>  <Formula> (956)
C10H13FN2O5

>  <MolWeight> (956)
260.2190232

>  <Cat> (956)
S3001

>  <Name> (956)
Clevudine (Levovir)

>  <Synonyms> (956)
N/A

>  <Target> (956)
Others

>  <Form> (956)
Free Base

>  <CAS> (956)
163252-36-6

>  <URL> (956)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/07292114262D

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 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (957)
1232

>  <Formula> (957)
C17H14O3S

>  <MolWeight> (957)
298.35626

>  <Cat> (957)
S3008

>  <Name> (957)
Zaltoprofen

>  <Synonyms> (957)
N/A

>  <Target> (957)
COX

>  <Form> (957)
Free Base

>  <CAS> (957)
74711-43-6

>  <URL> (957)
http://www.selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/07292114262D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (958)
1233

>  <Formula> (958)
C21H23N7O2S

>  <MolWeight> (958)
437.51802

>  <Cat> (958)
S3012

>  <Name> (958)
Pazopanib

>  <Synonyms> (958)
N/A

>  <Target> (958)
VEGFR

>  <Form> (958)
Free Base

>  <CAS> (958)
444731-52-6

>  <URL> (958)
http://www.selleckchem.com/products/pazopanib.html

$$$$
aspirin.cdx
csChFnd80/07292114262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (959)
1235

>  <Formula> (959)
C9H8O4

>  <MolWeight> (959)
180.15742

>  <Cat> (959)
S3017

>  <Name> (959)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (959)
N/A

>  <Target> (959)
COX

>  <Form> (959)
Free Base

>  <CAS> (959)
50-78-2

>  <URL> (959)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/07292114262D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (960)
1236

>  <Formula> (960)
C13H9F3N2O2

>  <MolWeight> (960)
282.2179696

>  <Cat> (960)
S3018

>  <Name> (960)
Niflumic acid

>  <Synonyms> (960)
N/A

>  <Target> (960)
GABA Receptor

>  <Form> (960)
Free Base

>  <CAS> (960)
4394-00-7

>  <URL> (960)
http://www.selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/07292114262D

 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
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    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (961)
1237

>  <Formula> (961)
C25H35N3O6S

>  <MolWeight> (961)
505.6269

>  <Cat> (961)
S1639

>  <Name> (961)
Amprenavir (Agenerase)

>  <Synonyms> (961)
Agenerase

>  <Target> (961)
HIV Protease

>  <Form> (961)
Free Base

>  <CAS> (961)
161814-49-9

>  <URL> (961)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (962)
1239

>  <Formula> (962)
C16H27ClN2O3

>  <MolWeight> (962)
330.85018

>  <Cat> (962)
S1828

>  <Name> (962)
Proparacaine HCl

>  <Synonyms> (962)
N/A

>  <Target> (962)
Sodium Channel

>  <Form> (962)
Hydrochloride

>  <CAS> (962)
1452000

>  <URL> (962)
http://www.selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (963)
1240

>  <Formula> (963)
C18H14N4O5S

>  <MolWeight> (963)
398.39256

>  <Cat> (963)
S1576

>  <Name> (963)
Sulfasalazine (Azulfidine)

>  <Synonyms> (963)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (963)
COX,NF-¦ÊB

>  <Form> (963)
Free Base

>  <CAS> (963)
599-79-1

>  <URL> (963)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
LY 2484595.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (964)
1241

>  <Formula> (964)
C31H36F6N6O2

>  <MolWeight> (964)
638.6469592

>  <Cat> (964)
S2925

>  <Name> (964)
Evacetrapib (LY2484595)

>  <Synonyms> (964)
N/A

>  <Target> (964)
CETP

>  <Form> (964)
Free Base

>  <CAS> (964)
1186486-62-3

>  <URL> (964)
http://www.selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
Apoptosis Activator II.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (965)
1243

>  <Formula> (965)
C15H9Cl2NO2

>  <MolWeight> (965)
306.14346

>  <Cat> (965)
S2927

>  <Name> (965)
Apoptosis Activator 2

>  <Synonyms> (965)
N/A

>  <Target> (965)
Caspase

>  <Form> (965)
Free Base

>  <CAS> (965)
79183-19-0

>  <URL> (965)
http://www.selleckchem.com/products/apoptosis-activator-2.html

$$$$
GNF-2.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (966)
1244

>  <Formula> (966)
C18H13F3N4O2

>  <MolWeight> (966)
374.3166296

>  <Cat> (966)
S2899

>  <Name> (966)
GNF-2

>  <Synonyms> (966)
N/A

>  <Target> (966)
Bcr-Abl

>  <Form> (966)
Free Base

>  <CAS> (966)
778270-11-4

>  <URL> (966)
http://www.selleckchem.com/products/gnf-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (967)
1245

>  <Formula> (967)
C16H19BrN2OS

>  <MolWeight> (967)
367.30386

>  <Cat> (967)
S2929

>  <Name> (967)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (967)
N/A

>  <Target> (967)
p53

>  <Form> (967)
HBr

>  <CAS> (967)
63208-82-2

>  <URL> (967)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (968)
1247

>  <Formula> (968)
C23H30ClN7O6

>  <MolWeight> (968)
535.9806

>  <Cat> (968)
S2153

>  <Name> (968)
CGS 21680 HCl

>  <Synonyms> (968)
N/A

>  <Target> (968)
5-alpha Reductase

>  <Form> (968)
Hydrochloride

>  <CAS> (968)
124431-80-7

>  <URL> (968)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

$$$$
Epiandrosterone.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (969)
1248

>  <Formula> (969)
C19H30O2

>  <MolWeight> (969)
290.4403

>  <Cat> (969)
S2832

>  <Name> (969)
Epiandrosterone (3¦Â-androsterone)

>  <Synonyms> (969)
N/A

>  <Target> (969)
Estrogen/progestogen Receptor

>  <Form> (969)
Free Base

>  <CAS> (969)
481-29-8

>  <URL> (969)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (970)
1250

>  <Formula> (970)
C22H23ClKN6O

>  <MolWeight> (970)
462.00892

>  <Cat> (970)
S1359

>  <Name> (970)
Losartan potassium

>  <Synonyms> (970)
Cozaar

>  <Target> (970)
RAAS

>  <Form> (970)
Potassium salt

>  <CAS> (970)
124750-99-8

>  <URL> (970)
http://www.selleckchem.com/products/losartan-potassium.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (971)
1251

>  <Formula> (971)
C19H22F2N4O3

>  <MolWeight> (971)
392.3997864

>  <Cat> (971)
S1884

>  <Name> (971)
Sparfloxacin

>  <Synonyms> (971)
N/A

>  <Target> (971)
Antifection

>  <Form> (971)
Free Base

>  <CAS> (971)
110871-86-8

>  <URL> (971)
http://www.selleckchem.com/products/sparfloxacin.html

$$$$
Tolnaftate.cdx
csChFnd80/07292114262D

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 12  5  1  0  0  0  0
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M  END
>  <Mol_ID> (972)
1252

>  <Formula> (972)
C19H17NOS

>  <MolWeight> (972)
307.40938

>  <Cat> (972)
S2058

>  <Name> (972)
Tolnaftate

>  <Synonyms> (972)
N/A

>  <Target> (972)
Antifection

>  <Form> (972)
Free Base

>  <CAS> (972)
2398-96-1

>  <URL> (972)
http://www.selleckchem.com/products/tolnaftate.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (973)
1253

>  <Formula> (973)
C13H13ClN2O2

>  <MolWeight> (973)
264.70752

>  <Cat> (973)
S2067

>  <Name> (973)
Ozagrel HCl 

>  <Synonyms> (973)
N/A

>  <Target> (973)
P450 (e.g. CYP17)

>  <Form> (973)
HCl 

>  <CAS> (973)
78712-43-3

>  <URL> (973)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
OSI-906.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (974)
1255

>  <Formula> (974)
C26H23N5O

>  <MolWeight> (974)
421.49372

>  <Cat> (974)
S1091

>  <Name> (974)
OSI-906 (Linsitinib)

>  <Synonyms> (974)
N/A

>  <Target> (974)
IGF-1R

>  <Form> (974)
Free Base

>  <CAS> (974)
867160-71-2

>  <URL> (974)
http://www.selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (975)
1256

>  <Formula> (975)
C9H14N4O5

>  <MolWeight> (975)
258.23126

>  <Cat> (975)
S1802

>  <Name> (975)
AICAR (Acadesine)

>  <Synonyms> (975)
AICAR, AICA-riboside

>  <Target> (975)
AMPK

>  <Form> (975)
Free Base

>  <CAS> (975)
2627-69-2

>  <URL> (975)
http://www.selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (976)
1257

>  <Formula> (976)
C40H53N7O5S2

>  <MolWeight> (976)
776.02272

>  <Cat> (976)
S2900

>  <Name> (976)
Cobicistat (GS-9350)

>  <Synonyms> (976)
N/A

>  <Target> (976)
P450 (e.g. CYP17)

>  <Form> (976)
Free Base

>  <CAS> (976)
1004316-88-4

>  <URL> (976)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (977)
1259

>  <Formula> (977)
C32H30FN3O10

>  <MolWeight> (977)
635.5931032

>  <Cat> (977)
S4001

>  <Name> (977)
Cabozantinib malate

>  <Synonyms> (977)
N/A

>  <Target> (977)
VEGFR

>  <Form> (977)
Malate

>  <CAS> (977)
1140909-48-3

>  <URL> (977)
http://www.selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04708671.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (982)
1266

>  <Formula> (982)
C18H29ClN2O4

>  <MolWeight> (982)
372.88686

>  <Cat> (982)
S4010

>  <Name> (982)
Acebutolol HCl

>  <Synonyms> (982)
N/A

>  <Target> (982)
Adrenergic Receptor

>  <Form> (982)
Hydrochloride

>  <CAS> (982)
34381-68-5

>  <URL> (982)
http://www.selleckchem.com/products/acebutolol-hcl.html

$$$$
Ampiroxicam.cdx
csChFnd80/07292114262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2715    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2715    5.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9163    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3332    7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (983)
1267

>  <Formula> (983)
C20H21N3O7S

>  <MolWeight> (983)
447.46164

>  <Cat> (983)
S4011

>  <Name> (983)
Ampiroxicam

>  <Synonyms> (983)
N/A

>  <Target> (983)
COX

>  <Form> (983)
Free Base

>  <CAS> (983)
99464-64-9

>  <URL> (983)
http://www.selleckchem.com/products/ampiroxicam.html

$$$$
Lithocholic acid.cdx
csChFnd80/07292114262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2613    3.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0464    2.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2776    4.8703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5915    5.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0793    5.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830    4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  1  1  0  0  0
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  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (984)
1268

>  <Formula> (984)
C24H40O3

>  <MolWeight> (984)
376.5726

>  <Cat> (984)
S4003

>  <Name> (984)
Lithocholic acid

>  <Synonyms> (984)
N/A

>  <Target> (984)
FXR

>  <Form> (984)
Free Base

>  <CAS> (984)
434-13-9

>  <URL> (984)
http://www.selleckchem.com/products/lithocholic-acid.html

$$$$
Mirabegron.cdx
csChFnd80/07292114262D

 28 30  0  0  0  0  0  0  0  0999 V2000
   18.4898    2.3834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2531    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    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> (985)
1269

>  <Formula> (985)
C21H24N4O2S

>  <MolWeight> (985)
396.50586

>  <Cat> (985)
S4009

>  <Name> (985)
Mirabegron (YM178)

>  <Synonyms> (985)
N/A

>  <Target> (985)
Adrenergic Receptor

>  <Form> (985)
Free Base

>  <CAS> (985)
223673-61-8

>  <URL> (985)
http://www.selleckchem.com/products/mirabegron-ym178.html

$$$$
Allylthiourea.cdx
csChFnd80/07292114262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (986)
1270

>  <Formula> (986)
C4H8N2S

>  <MolWeight> (986)
116.18472

>  <Cat> (986)
S4017

>  <Name> (986)
Allylthiourea

>  <Synonyms> (986)
N/A

>  <Target> (986)
Others

>  <Form> (986)
Free Base

>  <CAS> (986)
109-57-9

>  <URL> (986)
http://www.selleckchem.com/products/allylthiourea.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/07292114262D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (987)
1271

>  <Formula> (987)
C17H23NO3

>  <MolWeight> (987)
289.36942

>  <Cat> (987)
S4014

>  <Name> (987)
Hyoscyamine (Daturine)

>  <Synonyms> (987)
N/A

>  <Target> (987)
AChR

>  <Form> (987)
Free Base

>  <CAS> (987)
101-31-5

>  <URL> (987)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

$$$$
Avanafil.cdx
csChFnd80/07292114262D

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    9.7023    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (988)
1272

>  <Formula> (988)
C23H26ClN7O3

>  <MolWeight> (988)
483.95064

>  <Cat> (988)
S4019

>  <Name> (988)
Avanafil

>  <Synonyms> (988)
N/A

>  <Target> (988)
PDE

>  <Form> (988)
Free Base

>  <CAS> (988)
330784-47-9

>  <URL> (988)
http://www.selleckchem.com/products/avanafil.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/07292114262D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (989)
1273

>  <Formula> (989)
C13H19NO4S

>  <MolWeight> (989)
285.35926

>  <Cat> (989)
S4022

>  <Name> (989)
Probenecid (Benemid) 

>  <Synonyms> (989)
Probalan

>  <Target> (989)
TRPV

>  <Form> (989)
Free Base

>  <CAS> (989)
57-66-9

>  <URL> (989)
http://www.selleckchem.com/products/probenecid-benemid.html

$$$$
sennoside A.cdx
csChFnd80/07292114262D

 62 69  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (990)
1275

>  <Formula> (990)
C42H38O20

>  <MolWeight> (990)
862.73912

>  <Cat> (990)
S4033

>  <Name> (990)
Sennoside A

>  <Synonyms> (990)
N/A

>  <Target> (990)
Others

>  <Form> (990)
Free Base

>  <CAS> (990)
81-27-6

>  <URL> (990)
http://www.selleckchem.com/products/sennoside-a.html

$$$$
sennoside B.cdx
csChFnd80/07292114262D

 62 69  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (991)
1276

>  <Formula> (991)
C42H38O20

>  <MolWeight> (991)
862.73912

>  <Cat> (991)
S4018

>  <Name> (991)
Sennoside B

>  <Synonyms> (991)
N/A

>  <Target> (991)
Others

>  <Form> (991)
Free Base

>  <CAS> (991)
128-57-4

>  <URL> (991)
http://www.selleckchem.com/products/sennoside-b.html

$$$$
JNK-IN-8.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (992)
1279

>  <Formula> (992)
C29H29N7O2

>  <MolWeight> (992)
507.58626

>  <Cat> (992)
S4901

>  <Name> (992)
JNK-IN-8

>  <Synonyms> (992)
N/A

>  <Target> (992)
Free Base

>  <Form> (992)
Free Base

>  <CAS> (992)
1410880-22-6

>  <URL> (992)
http://www.selleckchem.com/products/jnk-in-8.html

$$$$
methazolamide.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (993)
1280

>  <Formula> (993)
C5H8N4O3S2

>  <MolWeight> (993)
236.27202

>  <Cat> (993)
S4039

>  <Name> (993)
Methazolamide

>  <Synonyms> (993)
N/A

>  <Target> (993)
Carbonic Anhydrase

>  <Form> (993)
Free Base

>  <CAS> (993)
554-57-4

>  <URL> (993)
http://www.selleckchem.com/products/methazolamide.html

$$$$
QNZ.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (994)
1281

>  <Formula> (994)
C22H20N4O

>  <MolWeight> (994)
356.4204

>  <Cat> (994)
S4902

>  <Name> (994)
QNZ (EVP4593)

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N/A

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NF-¦ÊB

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Free Base

>  <CAS> (994)
545380-34-5

>  <URL> (994)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (995)
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C9H8N2OS2

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S4907

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SC-514 

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N/A

>  <Target> (995)
I¦ÊB/IKK

>  <Form> (995)
Free Base

>  <CAS> (995)
354812-17-2

>  <URL> (995)
http://www.selleckchem.com/products/sc-514.html

$$$$
SN-38.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (996)
1283

>  <Formula> (996)
C22H20N2O5

>  <MolWeight> (996)
392.4046

>  <Cat> (996)
S4908

>  <Name> (996)
SN-38

>  <Synonyms> (996)
N/A

>  <Target> (996)
Topoisomerase

>  <Form> (996)
Free Base

>  <CAS> (996)
86639-52-3

>  <URL> (996)
http://www.selleckchem.com/products/sn-38.html

$$$$
JZL184.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (997)
1284

>  <Formula> (997)
C27H24N2O9

>  <MolWeight> (997)
520.48746

>  <Cat> (997)
S4904

>  <Name> (997)
JZL184

>  <Synonyms> (997)
N/A

>  <Target> (997)
Lipase

>  <Form> (997)
Free Base

>  <CAS> (997)
1101854-58-3

>  <URL> (997)
http://www.selleckchem.com/products/jzl184.html

$$$$
Nabumetone.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (998)
1285

>  <Formula> (998)
C15H16O2

>  <MolWeight> (998)
228.28634

>  <Cat> (998)
S4051

>  <Name> (998)
Nabumetone

>  <Synonyms> (998)
Arthaxan, Relafen

>  <Target> (998)
COX

>  <Form> (998)
Free Base

>  <CAS> (998)
42924-53-8

>  <URL> (998)
http://www.selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (999)
1286

>  <Formula> (999)
C17H18Cl3N

>  <MolWeight> (999)
342.69052

>  <Cat> (999)
S4053

>  <Name> (999)
Sertraline HCl

>  <Synonyms> (999)
N/A

>  <Target> (999)
5-HT Receptor

>  <Form> (999)
HCl

>  <CAS> (999)
79559-97-0

>  <URL> (999)
http://www.selleckchem.com/products/sertraline-hcl.html

$$$$
Vitamin D3.cdx
csChFnd80/07292114262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9872    9.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6039   10.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9686   10.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   11.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997   11.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7644   12.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955   13.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090   14.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   13.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 12  1  0  0  0  0
 12 19  1  1  0  0  0
 11 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  2 29  1  6  0  0  0
M  END
>  <Mol_ID> (1,000)
1291

>  <Formula> (1,000)
C27H44O

>  <MolWeight> (1,000)
384.63766

>  <Cat> (1,000)
S4063

>  <Name> (1,000)
Vitamin D3 (Cholecalciferol)

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
Vitamin

>  <Form> (1,000)
Free Base

>  <CAS> (1,000)
67-97-0

>  <URL> (1,000)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/07292114262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    3.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2901    6.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    5.1621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    7.4273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6570    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237    9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   10.3814    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 18 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
1292

>  <Formula> (1,001)
C21H23N2NaO6S

>  <MolWeight> (1,001)
454.47189

>  <Cat> (1,001)
S4042

>  <Name> (1,001)
Nafcillin Sodium

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
Antifection

>  <Form> (1,001)
sodium Salt

>  <CAS> (1,001)
7177-50-6

>  <URL> (1,001)
http://www.selleckchem.com/products/nafcillin-sodium.html

$$$$
norethindrone.cdx
csChFnd80/07292114262D

 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> (1,002)
1293

>  <Formula> (1,002)
C20H26O2

>  <MolWeight> (1,002)
298.41924

>  <Cat> (1,002)
S4040

>  <Name> (1,002)
Norethindrone (Norethisterone)

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
Others

>  <Form> (1,002)
Free Base

>  <CAS> (1,002)
68-22-4

>  <URL> (1,002)
http://www.selleckchem.com/products/norethindrone-norethisterone.html

$$$$
olsalazine sodium.cdx
csChFnd80/07292114262D

 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
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   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> (1,003)
1294

>  <Formula> (1,003)
C14H8N2Na2O6

>  <MolWeight> (1,003)
346.20266

>  <Cat> (1,003)
S4041

>  <Name> (1,003)
Olsalazine Sodium

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
Antifection

>  <Form> (1,003)
Disodium Salt

>  <CAS> (1,003)
6054-98-4

>  <URL> (1,003)
http://www.selleckchem.com/products/olsalazine-sodium.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/07292114262D

 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
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M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (1,004)
1298

>  <Formula> (1,004)
C21H27NO4S

>  <MolWeight> (1,004)
389.50838

>  <Cat> (1,004)
S4034

>  <Name> (1,004)
Diphemanil Methylsulfate

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
AChR

>  <Form> (1,004)
Methylsulfate

>  <CAS> (1,004)
62-97-5

>  <URL> (1,004)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Doxapram HCl.cdx
csChFnd80/07292114262D

 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
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 10  4  1  0  0  0  0
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 14  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,005)
1299

>  <Formula> (1,005)
C24H33ClN2O3

>  <MolWeight> (1,005)
432.98342

>  <Cat> (1,005)
S4037

>  <Name> (1,005)
Doxapram HCl

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
Potassium Channel

>  <Form> (1,005)
HCl

>  <CAS> (1,005)
7081-53-0

>  <URL> (1,005)
http://www.selleckchem.com/products/doxapram-hcl.html

$$$$
Vitamin D2.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (1,006)
1300

>  <Formula> (1,006)
C28H44O

>  <MolWeight> (1,006)
396.64836

>  <Cat> (1,006)
S4035

>  <Name> (1,006)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
DNA/RNA Synthesis

>  <Form> (1,006)
Free Base

>  <CAS> (1,006)
50-14-6

>  <URL> (1,006)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Desvenlafaxine.cdx
csChFnd80/07292114262D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,007)
1301

>  <Formula> (1,007)
C16H25NO2

>  <MolWeight> (1,007)
263.3752

>  <Cat> (1,007)
S4113

>  <Name> (1,007)
Desvenlafaxine

>  <Synonyms> (1,007)
O-desmethylvenlafaxine

>  <Target> (1,007)
5-HT Receptor

>  <Form> (1,007)
Free Base

>  <CAS> (1,007)
93413-62-8

>  <URL> (1,007)
http://www.selleckchem.com/products/desvenlafaxine.html

$$$$
Estradiol benzoate.cdx
csChFnd80/07292114262D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,008)
1304

>  <Formula> (1,008)
C25H28O3

>  <MolWeight> (1,008)
376.48802

>  <Cat> (1,008)
S4110

>  <Name> (1,008)
Estradiol Benzoate

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
Estrogen/progestogen Receptor

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
50-50-0

>  <URL> (1,008)
http://www.selleckchem.com/products/estradiol-benzoate.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/07292114262D

 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> (1,009)
1305

>  <Formula> (1,009)
C7H6NNaO3

>  <MolWeight> (1,009)
175.11721

>  <Cat> (1,009)
S4073

>  <Name> (1,009)
Sodium 4-Aminosalicylate

>  <Synonyms> (1,009)
N/A

>  <Target> (1,009)
NF-¦ÊB

>  <Form> (1,009)
Sodium Salt

>  <CAS> (1,009)
133-10-8

>  <URL> (1,009)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/07292114262D

 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
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    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,010)
1306

>  <Formula> (1,010)
C16H14N2O3S

>  <MolWeight> (1,010)
314.35896

>  <Cat> (1,010)
S4049

>  <Name> (1,010)
Valdecoxib

>  <Synonyms> (1,010)
SC-65872, YM-974

>  <Target> (1,010)
COX

>  <Form> (1,010)
Free Base

>  <CAS> (1,010)
181695-72-7

>  <URL> (1,010)
http://www.selleckchem.com/products/valdecoxib.html

$$$$
Bisacodyl.cdx
csChFnd80/07292114262D

 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
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    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
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    6.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8401    6.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 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> (1,011)
1307

>  <Formula> (1,011)
C22H19NO4

>  <MolWeight> (1,011)
361.39056

>  <Cat> (1,011)
S4047

>  <Name> (1,011)
Bisacodyl

>  <Synonyms> (1,011)
N/A

>  <Target> (1,011)
Others

>  <Form> (1,011)
Free Base

>  <CAS> (1,011)
30652-11-0

>  <URL> (1,011)
http://www.selleckchem.com/products/bisacodyl.html

$$$$
Decamethonium bromide.cdx
csChFnd80/07292114262D

 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> (1,012)
1309

>  <Formula> (1,012)
C16H38Br2N2

>  <MolWeight> (1,012)
418.29432

>  <Cat> (1,012)
S4072

>  <Name> (1,012)
Decamethonium Bromide

>  <Synonyms> (1,012)
Syncurine

>  <Target> (1,012)
AChR

>  <Form> (1,012)
Bromide

>  <CAS> (1,012)
541-22-0

>  <URL> (1,012)
http://www.selleckchem.com/products/decamethonium-bromide.html

$$$$
Estradiol cypionate.cdx
csChFnd80/07292114262D

 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
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    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
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    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
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   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
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 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
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,013)
1310

>  <Formula> (1,013)
C26H36O3

>  <MolWeight> (1,013)
396.56224

>  <Cat> (1,013)
S4046

>  <Name> (1,013)
Estradiol Cypionate

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
Estrogen/progestogen Receptor

>  <Form> (1,013)
Free Base

>  <CAS> (1,013)
313-06-4

>  <URL> (1,013)
http://www.selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/07292114262D

 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
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    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,014)
1311

>  <Formula> (1,014)
C17H17ClO6

>  <MolWeight> (1,014)
352.76628

>  <Cat> (1,014)
S4071

>  <Name> (1,014)
Griseofulvin

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
Microtubule Associated

>  <Form> (1,014)
Free Base

>  <CAS> (1,014)
126-07-8

>  <URL> (1,014)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
Guanidine HCl.cdx
csChFnd80/07292114262D

  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
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  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> (1,015)
1312

>  <Formula> (1,015)
CH6ClN3

>  <MolWeight> (1,015)
95.53144

>  <Cat> (1,015)
S4070

>  <Name> (1,015)
Guanidine (Aminoformamidine) HCl

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
Others

>  <Form> (1,015)
Hydrochloride

>  <CAS> (1,015)
18264

>  <URL> (1,015)
http://www.selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
Mefenamic acid.cdx
csChFnd80/07292114262D

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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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  1  8  2  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,016)
1313

>  <Formula> (1,016)
C15H15NO2

>  <MolWeight> (1,016)
241.2851

>  <Cat> (1,016)
S4078

>  <Name> (1,016)
Mefenamic Acid

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
COX

>  <Form> (1,016)
Free Base

>  <CAS> (1,016)
61-68-7

>  <URL> (1,016)
http://www.selleckchem.com/products/mefenamic-acid.html

$$$$
Pirarubicin.cdx
csChFnd80/07292114262D

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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,017)
1316

>  <Formula> (1,017)
C32H37NO12

>  <MolWeight> (1,017)
627.63568

>  <Cat> (1,017)
S1393

>  <Name> (1,017)
Pirarubicin

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
Topoisomerase

>  <Form> (1,017)
Free Base

>  <CAS> (1,017)
72496-41-4

>  <URL> (1,017)
http://www.selleckchem.com/products/Pirarubicin.html

$$$$
Guanabenz acetate.cdx
csChFnd80/07292114262D

 18 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,018)
1319

>  <Formula> (1,018)
C10H12Cl2N4O2

>  <MolWeight> (1,018)
291.13388

>  <Cat> (1,018)
S4065

>  <Name> (1,018)
Guanabenz (WY-8678) Acetate

>  <Synonyms> (1,018)
N/A

>  <Target> (1,018)
Adrenergic Receptor

>  <Form> (1,018)
Acetate

>  <CAS> (1,018)
23256-50-0

>  <URL> (1,018)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/07292114262D

 15 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,019)
1321

>  <Formula> (1,019)
C8H9N2NaO3S

>  <MolWeight> (1,019)
236.22343

>  <Cat> (1,019)
S4081

>  <Name> (1,019)
Sulfacetamide Sodium

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
Autophagy

>  <Form> (1,019)
Sodium Salt

>  <CAS> (1,019)
127-56-0

>  <URL> (1,019)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

$$$$
Ticagrelor.cdx
csChFnd80/07292114262D

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 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
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 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> (1,020)
1322

>  <Formula> (1,020)
C23H28F2N6O4S

>  <MolWeight> (1,020)
522.5680264

>  <Cat> (1,020)
S4079

>  <Name> (1,020)
Ticagrelor

>  <Synonyms> (1,020)
AZD6140

>  <Target> (1,020)
P2 Receptor

>  <Form> (1,020)
Free Base

>  <CAS> (1,020)
274693-27-5

>  <URL> (1,020)
http://www.selleckchem.com/products/ticagrelor.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,021)
1323

>  <Formula> (1,021)
C12H11N7

>  <MolWeight> (1,021)
253.26264

>  <Cat> (1,021)
S4080

>  <Name> (1,021)
Triamterene

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
Sodium Channel

>  <Form> (1,021)
Free Base

>  <CAS> (1,021)
396-01-0

>  <URL> (1,021)
http://www.selleckchem.com/products/triamterene.html

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/07292114262D

 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
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 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> (1,022)
1324

>  <Formula> (1,022)
C10H26Cl2N2O2

>  <MolWeight> (1,022)
277.23164

>  <Cat> (1,022)
S4004

>  <Name> (1,022)
Ethambutol HCl

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
Antifection

>  <Form> (1,022)
Dihydrochloride

>  <CAS> (1,022)
1070-11-7

>  <URL> (1,022)
http://www.selleckchem.com/products/ethambutol-hcl.html

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/07292114262D

 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
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    2.8713    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
  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> (1,023)
1325

>  <Formula> (1,023)
C17H24BrNO3

>  <MolWeight> (1,023)
370.28136

>  <Cat> (1,023)
S4024

>  <Name> (1,023)
Homatropine Methylbromide

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
AChR

>  <Form> (1,023)
quaternary-N bromide salt

>  <CAS> (1,023)
80-49-9

>  <URL> (1,023)
http://www.selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/07292114262D

 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
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    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
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  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> (1,024)
1326

>  <Formula> (1,024)
C16H22BrNO3

>  <MolWeight> (1,024)
356.25478

>  <Cat> (1,024)
S4025

>  <Name> (1,024)
Homatropine Bromide

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
AChR

>  <Form> (1,024)
quaternary-N bromide salt

>  <CAS> (1,024)
51-56-9

>  <URL> (1,024)
http://www.selleckchem.com/products/homatropine-bromide.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/07292114262D

 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
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   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
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   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
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   10.1123    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  1  2  1  0  0  0  0
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 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
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 17 20  1  0  0  0  0
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 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> (1,025)
1327

>  <Formula> (1,025)
C21H29Cl3N2O2

>  <MolWeight> (1,025)
447.82616

>  <Cat> (1,025)
S4026

>  <Name> (1,025)
Hydroxyzine 2HCl

>  <Synonyms> (1,025)
N/A

>  <Target> (1,025)
Histamine Receptor

>  <Form> (1,025)
dihydrochloride

>  <CAS> (1,025)
2192-20-3

>  <URL> (1,025)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/07292114262D

 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
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  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> (1,026)
1330

>  <Formula> (1,026)
C5H11Cl2N3

>  <MolWeight> (1,026)
184.06694

>  <Cat> (1,026)
S4118

>  <Name> (1,026)
Histamine 2HCl

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
Histamine Receptor

>  <Form> (1,026)
Dihydrochloride

>  <CAS> (1,026)
56-92-8

>  <URL> (1,026)
https://www.selleckchem.com/products/histamine-2hcl.html

$$$$
Levodropropizine.cdx
csChFnd80/07292114262D

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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
    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
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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  7  1  0  0  0  0
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 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> (1,027)
1331

>  <Formula> (1,027)
C13H20N2O2

>  <MolWeight> (1,027)
236.3101

>  <Cat> (1,027)
S4131

>  <Name> (1,027)
Levodropropizine

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
Histamine Receptor

>  <Form> (1,027)
Free Base

>  <CAS> (1,027)
99291-25-5

>  <URL> (1,027)
https://www.selleckchem.com/products/levodropropizine.html

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/07292114262D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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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  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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  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
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 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
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 21 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,028)
1332

>  <Formula> (1,028)
C18H28FN3O8S

>  <MolWeight> (1,028)
465.4936232

>  <Cat> (1,028)
S4119

>  <Name> (1,028)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (1,028)
N/A

>  <Target> (1,028)
Topoisomerase

>  <Form> (1,028)
Mesylate

>  <CAS> (1,028)
149676-40-4

>  <URL> (1,028)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/07292114262D

 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
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    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
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  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> (1,029)
1333

>  <Formula> (1,029)
C10H11NaO2

>  <MolWeight> (1,029)
186.18291

>  <Cat> (1,029)
S4125

>  <Name> (1,029)
Sodium Phenylbutyrate

>  <Synonyms> (1,029)
N/A

>  <Target> (1,029)
HDAC

>  <Form> (1,029)
Sodium Salt

>  <CAS> (1,029)
1716-12-7

>  <URL> (1,029)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Sulconazle Nitrate.cdx
csChFnd80/07292114262D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0  0  0  0
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 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
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 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
1334

>  <Formula> (1,030)
C18H16Cl3N3O3S

>  <MolWeight> (1,030)
460.76194

>  <Cat> (1,030)
S4120

>  <Name> (1,030)
Sulconazole Nitrate

>  <Synonyms> (1,030)
N/A

>  <Target> (1,030)
Antifection

>  <Form> (1,030)
Nitrate

>  <CAS> (1,030)
82382-23-8

>  <URL> (1,030)
https://www.selleckchem.com/products/sulconazole-nitrate.html

$$$$
Timolol Maleate.cdx
csChFnd80/07292114262D

 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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
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  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
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 22 23  2  0  0  0  0
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 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> (1,031)
1336

>  <Formula> (1,031)
C17H28N4O7S

>  <MolWeight> (1,031)
432.49182

>  <Cat> (1,031)
S4123

>  <Name> (1,031)
Timolol Maleate

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
Adrenergic Receptor

>  <Form> (1,031)
Maleate

>  <CAS> (1,031)
26921-17-5

>  <URL> (1,031)
https://www.selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/07292114262D

 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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  6 10  1  0  0  0  0
  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> (1,032)
1337

>  <Formula> (1,032)
C10H13ClN2

>  <MolWeight> (1,032)
196.67662

>  <Cat> (1,032)
S4124

>  <Name> (1,032)
Tolazoline HCl

>  <Synonyms> (1,032)
N/A

>  <Target> (1,032)
Adrenergic Receptor

>  <Form> (1,032)
Hydrochloride

>  <CAS> (1,032)
59-97-2

>  <URL> (1,032)
https://www.selleckchem.com/products/tolazoline-hcl.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/07292114262D

 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
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    8.2114    6.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6924   11.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3924   10.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5387    9.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5598   12.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8301    9.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1904   13.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    9.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9765   10.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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 10  5  1  0  0  0  0
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 15  9  1  0  0  0  0
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 30 31  1  0  0  0  0
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 35 30  1  0  0  0  0
 30 27  1  6  0  0  0
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 39 40  1  0  0  0  0
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M  END
>  <Mol_ID> (1,033)
1340

>  <Formula> (1,033)
C38H76N2O14

>  <MolWeight> (1,033)
785.01504

>  <Cat> (1,033)
S4147

>  <Name> (1,033)
Azithromycin Dihydrate

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
Antifection

>  <Form> (1,033)
Free Base

>  <CAS> (1,033)
117772-70-0

>  <URL> (1,033)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/07292114262D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
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 10 14  1  0  0  0  0
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 16 18  2  0  0  0  0
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M  END
>  <Mol_ID> (1,034)
1344

>  <Formula> (1,034)
C15H14NNaO4

>  <MolWeight> (1,034)
295.26573

>  <Cat> (1,034)
S4149

>  <Name> (1,034)
Amfenac Sodium (monohydrate)

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
COX

>  <Form> (1,034)
Free Base

>  <CAS> (1,034)
61618-27-7

>  <URL> (1,034)
http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/07292114262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    9.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2909   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   10.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9832    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.2864    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
  7 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 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,035)
1345

>  <Formula> (1,035)
C19H24ClN3O

>  <MolWeight> (1,035)
345.86636

>  <Cat> (1,035)
S4165

>  <Name> (1,035)
Benzydamine Hydrochloride

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
Immunology & Inflammation related

>  <Form> (1,035)
Hydrochloride

>  <CAS> (1,035)
132-69-4

>  <URL> (1,035)
http://www.selleckchem.com/products/benzydamine-hcl.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  4  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,036)
1347

>  <Formula> (1,036)
C15H12ClNO2

>  <MolWeight> (1,036)
273.71428

>  <Cat> (1,036)
S4136

>  <Name> (1,036)
Carprofen

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
COX

>  <Form> (1,036)
Free Base

>  <CAS> (1,036)
53716-49-7

>  <URL> (1,036)
http://www.selleckchem.com/products/carprofen.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/07292114262D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
 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
M  END
>  <Mol_ID> (1,037)
1348

>  <Formula> (1,037)
C21H38ClN

>  <MolWeight> (1,037)
339.98612

>  <Cat> (1,037)
S4172

>  <Name> (1,037)
Cetylpyridinium Chloride

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Antifection

>  <Form> (1,037)
Chloride

>  <CAS> (1,037)
123-03-5

>  <URL> (1,037)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorpropamide.cdx
csChFnd80/07292114262D

 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
    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 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
    7.6582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    0.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    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
 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
M  END
>  <Mol_ID> (1,038)
1349

>  <Formula> (1,038)
C10H13ClN2O3S

>  <MolWeight> (1,038)
276.73982

>  <Cat> (1,038)
S4166

>  <Name> (1,038)
Chlorpropamide

>  <Synonyms> (1,038)
N/A

>  <Target> (1,038)
Others

>  <Form> (1,038)
Free Base

>  <CAS> (1,038)
94-20-2

>  <URL> (1,038)
http://www.selleckchem.com/products/chlorpropamide.html

$$$$
Chlorquinaldol.cdx
csChFnd80/07292114262D

 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
  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
  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> (1,039)
1350

>  <Formula> (1,039)
C10H7Cl2NO

>  <MolWeight> (1,039)
228.07468

>  <Cat> (1,039)
S4192

>  <Name> (1,039)
Chlorquinaldol

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
Antifection

>  <Form> (1,039)
Free Base

>  <CAS> (1,039)
72-80-0

>  <URL> (1,039)
http://www.selleckchem.com/products/chlorquinaldol.html

$$$$
Chlorzoxazone.cdx
csChFnd80/07292114262D

 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
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,040)
1351

>  <Formula> (1,040)
C7H4ClNO2

>  <MolWeight> (1,040)
169.56516

>  <Cat> (1,040)
S4155

>  <Name> (1,040)
Chlorzoxazone

>  <Synonyms> (1,040)
N/A

>  <Target> (1,040)
P450 (e.g. CYP17)

>  <Form> (1,040)
Free Base

>  <CAS> (1,040)
95-25-0

>  <URL> (1,040)
http://www.selleckchem.com/products/chlorzoxazone.html

$$$$
Choline Chloride.cdx
csChFnd80/07292114262D

  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> (1,041)
1352

>  <Formula> (1,041)
C5H14ClNO

>  <MolWeight> (1,041)
139.62376

>  <Cat> (1,041)
S4171

>  <Name> (1,041)
Choline Chloride

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
AChR

>  <Form> (1,041)
Chloride

>  <CAS> (1,041)
67-48-1

>  <URL> (1,041)
http://www.selleckchem.com/products/choline-chloride.html

$$$$
Cinchophen.cdx
csChFnd80/07292114262D

 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
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    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,042)
1353

>  <Formula> (1,042)
C16H11NO2

>  <MolWeight> (1,042)
249.26404

>  <Cat> (1,042)
S4190

>  <Name> (1,042)
Cinchophen

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
Others

>  <Form> (1,042)
Free Base

>  <CAS> (1,042)
132-60-5

>  <URL> (1,042)
http://www.selleckchem.com/products/cinchophen.html

$$$$
Clofazimine.cdx
csChFnd80/07292114262D

 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
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    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
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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
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  7 14  1  0  0  0  0
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  8 15  2  0  0  0  0
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 10 17  2  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (1,043)
1355

>  <Formula> (1,043)
C27H22Cl2N4

>  <MolWeight> (1,043)
473.39638

>  <Cat> (1,043)
S4107

>  <Name> (1,043)
Clofazimine

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
Phospholipase (e.g. PLA)

>  <Form> (1,043)
Free Base

>  <CAS> (1,043)
2030-63-9

>  <URL> (1,043)
http://www.selleckchem.com/products/clofazimine.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/07292114262D

 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
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  3  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
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 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
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    5.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  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
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M  END
>  <Mol_ID> (1,044)
1356

>  <Formula> (1,044)
C11H17Cl2NO

>  <MolWeight> (1,044)
250.16478

>  <Cat> (1,044)
S4135

>  <Name> (1,044)
Clorprenaline HCL

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
Adrenergic Receptor

>  <Form> (1,044)
Hydrochloride

>  <CAS> (1,044)
6933-90-0

>  <URL> (1,044)
http://www.selleckchem.com/products/clorprenaline-hcl.html

$$$$
Coumarin.cdx
csChFnd80/07292114262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 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> (1,045)
1359

>  <Formula> (1,045)
C9H6O2

>  <MolWeight> (1,045)
146.14274

>  <Cat> (1,045)
S4170

>  <Name> (1,045)
Coumarin

>  <Synonyms> (1,045)
N/A

>  <Target> (1,045)
PARP

>  <Form> (1,045)
Free Base

>  <CAS> (1,045)
91-64-5

>  <URL> (1,045)
http://www.selleckchem.com/products/coumarin.html

$$$$
Cyromazine.cdx
csChFnd80/07292114262D

 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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    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
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 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
1361

>  <Formula> (1,046)
C6H10N6

>  <MolWeight> (1,046)
166.1838

>  <Cat> (1,046)
S4167

>  <Name> (1,046)
Cyromazine

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
Antifection

>  <Form> (1,046)
Free base

>  <CAS> (1,046)
66215-27-8

>  <URL> (1,046)
http://www.selleckchem.com/products/cyromazine.html

$$$$
Doxofylline.cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
1363

>  <Formula> (1,047)
C11H14N4O4

>  <MolWeight> (1,047)
266.25326

>  <Cat> (1,047)
S4164

>  <Name> (1,047)
Doxofylline

>  <Synonyms> (1,047)
N/A

>  <Target> (1,047)
PDE

>  <Form> (1,047)
Free Base

>  <CAS> (1,047)
69975-86-6

>  <URL> (1,047)
http://www.selleckchem.com/products/doxofylline.html

$$$$
Ethamsylate.cdx
csChFnd80/07292114262D

 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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M  END
>  <Mol_ID> (1,048)
1365

>  <Formula> (1,048)
C10H17NO5S

>  <MolWeight> (1,048)
263.31068

>  <Cat> (1,048)
S4152

>  <Name> (1,048)
Ethamsylate

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
Immunology & Inflammation related

>  <Form> (1,048)
Diethylamine

>  <CAS> (1,048)
2624-44-4

>  <URL> (1,048)
http://www.selleckchem.com/products/ethamsylate.html

$$$$
isovaleramide.cdx
csChFnd80/07292114262D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,049)
1366

>  <Formula> (1,049)
C5H11NO

>  <MolWeight> (1,049)
101.14694

>  <Cat> (1,049)
S4116

>  <Name> (1,049)
Isovaleramide

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
Dehydrogenase

>  <Form> (1,049)
Free Base

>  <CAS> (1,049)
541-46-8

>  <URL> (1,049)
http://www.selleckchem.com/products/isovaleramide.html

$$$$
nifuroxazide.cdx
csChFnd80/07292114262D

 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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M  END
>  <Mol_ID> (1,050)
1368

>  <Formula> (1,050)
C12H9N3O5

>  <MolWeight> (1,050)
275.21696

>  <Cat> (1,050)
S4182

>  <Name> (1,050)
Nifuroxazide

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
STAT

>  <Form> (1,050)
Free Base

>  <CAS> (1,050)
965-52-6

>  <URL> (1,050)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
Penciclovir.cdx
csChFnd80/07292114262D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,051)
1369

>  <Formula> (1,051)
C10H15N5O3

>  <MolWeight> (1,051)
253.2578

>  <Cat> (1,051)
S4184

>  <Name> (1,051)
Penciclovir

>  <Synonyms> (1,051)
N/A

>  <Target> (1,051)
Antifection

>  <Form> (1,051)
Free Base

>  <CAS> (1,051)
39809-25-1

>  <URL> (1,051)
http://www.selleckchem.com/products/penciclovir.html

$$$$
penfluridol.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,052)
1370

>  <Formula> (1,052)
C28H27ClF5NO

>  <MolWeight> (1,052)
523.965096

>  <Cat> (1,052)
S4151

>  <Name> (1,052)
Penfluridol

>  <Synonyms> (1,052)
TLP-607

>  <Target> (1,052)
Dopamine Receptor

>  <Form> (1,052)
Free Base

>  <CAS> (1,052)
26864-56-2

>  <URL> (1,052)
http://www.selleckchem.com/products/penfluridol.html

$$$$
Salicylanilide.cdx
csChFnd80/07292114262D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,053)
1371

>  <Formula> (1,053)
C13H11NO2

>  <MolWeight> (1,053)
213.23194

>  <Cat> (1,053)
S4187

>  <Name> (1,053)
Salicylanilide

>  <Synonyms> (1,053)
N/A

>  <Target> (1,053)
Reverse Transcriptase

>  <Form> (1,053)
Free Base

>  <CAS> (1,053)
87-17-2

>  <URL> (1,053)
http://www.selleckchem.com/products/salicylanilide.html

$$$$
Sasapyrine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,054)
1372

>  <Formula> (1,054)
C14H10O5

>  <MolWeight> (1,054)
258.2262

>  <Cat> (1,054)
S4188

>  <Name> (1,054)
Sasapyrine

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
COX

>  <Form> (1,054)
Free Base

>  <CAS> (1,054)
552-94-3

>  <URL> (1,054)
http://www.selleckchem.com/products/sasapyrine.html

$$$$
Sulfaguanidine.cdx
csChFnd80/07292114262D

 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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M  END
>  <Mol_ID> (1,055)
1373

>  <Formula> (1,055)
C7H10N4O2S

>  <MolWeight> (1,055)
214.2449

>  <Cat> (1,055)
S4175

>  <Name> (1,055)
Sulfaguanidine

>  <Synonyms> (1,055)
N/A

>  <Target> (1,055)
Antifection

>  <Form> (1,055)
Free Base

>  <CAS> (1,055)
57-67-0

>  <URL> (1,055)
http://www.selleckchem.com/products/sulfaguanidine.html

$$$$
triclabendazole.cdx
csChFnd80/07292114262D

 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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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,056)
1375

>  <Formula> (1,056)
C14H9Cl3N2OS

>  <MolWeight> (1,056)
359.65806

>  <Cat> (1,056)
S4114

>  <Name> (1,056)
Triclabendazole

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
Microtubule Associated

>  <Form> (1,056)
Free Base

>  <CAS> (1,056)
68786-66-3

>  <URL> (1,056)
http://www.selleckchem.com/products/triclabendazole.html

$$$$
Uracil.cdx
csChFnd80/07292114262D

  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
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    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
1377

>  <Formula> (1,057)
C4H4N2O2

>  <MolWeight> (1,057)
112.08676

>  <Cat> (1,057)
S4177

>  <Name> (1,057)
Uracil

>  <Synonyms> (1,057)
N/A

>  <Target> (1,057)
Others

>  <Form> (1,057)
Free Base

>  <CAS> (1,057)
66-22-8

>  <URL> (1,057)
http://www.selleckchem.com/products/uracil.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/07292114262D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.9125    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> (1,058)
1378

>  <Formula> (1,058)
C15H27N3O9P2

>  <MolWeight> (1,058)
455.337102

>  <Cat> (1,058)
S4237

>  <Name> (1,058)
Primaquine Diphosphate

>  <Synonyms> (1,058)
N/A

>  <Target> (1,058)
Antifection

>  <Form> (1,058)
Diphosphate

>  <CAS> (1,058)
63-45-6

>  <URL> (1,058)
http://www.selleckchem.com/products/primaquine-diphosphate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/07292114262D

 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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  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 12 15  1  0  0  0  0
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 18 12  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,059)
1379

>  <Formula> (1,059)
C16H19N3O4S

>  <MolWeight> (1,059)
349.40476

>  <Cat> (1,059)
S2693

>  <Name> (1,059)
Resminostat (RAS2410)

>  <Synonyms> (1,059)
4SC-201, BYK408740

>  <Target> (1,059)
HDAC

>  <Form> (1,059)
Free Base

>  <CAS> (1,059)
864814-88-0

>  <URL> (1,059)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Azaguanine-8.cdx
csChFnd80/07292114262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C4H4N6O

>  <MolWeight> (1,060)
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>  <Name> (1,060)
Azaguanine-8

>  <Synonyms> (1,060)
N/A

>  <Target> (1,060)
Others

>  <Form> (1,060)
Free Base

>  <CAS> (1,060)
134-58-7

>  <URL> (1,060)
http://www.selleckchem.com/products/azaguanine-8.html

$$$$
Bemegride.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,061)
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C8H13NO2

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Bemegride

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
GABA Receptor

>  <Form> (1,061)
Free Base

>  <CAS> (1,061)
64-65-3

>  <URL> (1,061)
http://www.selleckchem.com/products/bemegride.html

$$$$
Bergapten.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,062)
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>  <Formula> (1,062)
C12H8O4

>  <MolWeight> (1,062)
216.18952

>  <Cat> (1,062)
S4239

>  <Name> (1,062)
Bergapten

>  <Synonyms> (1,062)
N/A

>  <Target> (1,062)
DNA/RNA Synthesis

>  <Form> (1,062)
Free Base

>  <CAS> (1,062)
484-20-8

>  <URL> (1,062)
http://www.selleckchem.com/products/bergapten.html

$$$$
Broxyquinoline.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,063)
1384

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C9H5Br2NO

>  <MolWeight> (1,063)
302.9501

>  <Cat> (1,063)
S4195

>  <Name> (1,063)
Broxyquinoline

>  <Synonyms> (1,063)
N/A

>  <Target> (1,063)
Antifection

>  <Form> (1,063)
Free Base

>  <CAS> (1,063)
521-74-4

>  <URL> (1,063)
http://www.selleckchem.com/products/broxyquinoline.html

$$$$
Cepharanthine.cdx
csChFnd80/07292114262D

 47 54  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,064)
1385

>  <Formula> (1,064)
C37H38N2O6

>  <MolWeight> (1,064)
606.70742

>  <Cat> (1,064)
S4238

>  <Name> (1,064)
Cepharanthine

>  <Synonyms> (1,064)
N/A

>  <Target> (1,064)
TNF-alpha

>  <Form> (1,064)
Free Base

>  <CAS> (1,064)
481-49-2

>  <URL> (1,064)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,065)
1386

>  <Formula> (1,065)
C23H32O4

>  <MolWeight> (1,065)
372.49778

>  <Cat> (1,065)
S4243

>  <Name> (1,065)
Deoxycorticosterone acetate

>  <Synonyms> (1,065)
N/A

>  <Target> (1,065)
Adrenergic Receptor

>  <Form> (1,065)
Free Base

>  <CAS> (1,065)
56-47-3

>  <URL> (1,065)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
dirithromycin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,066)
1387

>  <Formula> (1,066)
C42H78N2O14

>  <MolWeight> (1,066)
835.07372

>  <Cat> (1,066)
S4213

>  <Name> (1,066)
Dirithromycin

>  <Synonyms> (1,066)
N/A

>  <Target> (1,066)
Antifection

>  <Form> (1,066)
Free Base

>  <CAS> (1,066)
62013-04-1

>  <URL> (1,066)
http://www.selleckchem.com/products/dirithromycin.html

$$$$
domiphen bromide.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (1,067)
1388

>  <Formula> (1,067)
C22H40BrNO

>  <MolWeight> (1,067)
414.4631

>  <Cat> (1,067)
S4186

>  <Name> (1,067)
Domiphen Bromide

>  <Synonyms> (1,067)
N/A

>  <Target> (1,067)
Others

>  <Form> (1,067)
Free Base

>  <CAS> (1,067)
538-71-6

>  <URL> (1,067)
http://www.selleckchem.com/products/domiphen-bromide.html

$$$$
Doxylamine succinate.cdx
csChFnd80/07292114262D

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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,068)
1389

>  <Formula> (1,068)
C21H28N2O5

>  <MolWeight> (1,068)
388.45742

>  <Cat> (1,068)
S4240

>  <Name> (1,068)
Doxylamine Succinate

>  <Synonyms> (1,068)
N/A

>  <Target> (1,068)
Histamine Receptor

>  <Form> (1,068)
Succinate

>  <CAS> (1,068)
562-10-7

>  <URL> (1,068)
http://www.selleckchem.com/products/doxylamine-succinate.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/07292114262D

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    1.2082   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
    4.5081    5.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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
    5.7163    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  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
 18 19  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
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,069)
1390

>  <Formula> (1,069)
C18H23N3O5

>  <MolWeight> (1,069)
361.39232

>  <Cat> (1,069)
S4196

>  <Name> (1,069)
Ethacridine lactate monohydrate

>  <Synonyms> (1,069)
N/A

>  <Target> (1,069)
Antifection

>  <Form> (1,069)
Lactate

>  <CAS> (1,069)
6402-23-9

>  <URL> (1,069)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
Florfenicol.cdx
csChFnd80/07292114262D

 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
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  1  0  0  0
  8 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,070)
1391

>  <Formula> (1,070)
C12H14Cl2FNO4S

>  <MolWeight> (1,070)
358.2132632

>  <Cat> (1,070)
S4201

>  <Name> (1,070)
Florfenicol

>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
Antifection

>  <Form> (1,070)
Free Base

>  <CAS> (1,070)
73231-34-2

>  <URL> (1,070)
http://www.selleckchem.com/products/florfenicol.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/07292114262D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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
    3.6247    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    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
  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 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> (1,071)
1393

>  <Formula> (1,071)
C26H30ClN3O6

>  <MolWeight> (1,071)
515.9859

>  <Cat> (1,071)
S4181

>  <Name> (1,071)
Nicardipine HCl

>  <Synonyms> (1,071)
N/A

>  <Target> (1,071)
Calcium Channel

>  <Form> (1,071)
Hydrochloride

>  <CAS> (1,071)
54527-84-3

>  <URL> (1,071)
http://www.selleckchem.com/products/nicardipine-hcl.html

$$$$
Serotonin hydrochloride.cdx
csChFnd80/07292114262D

 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> (1,072)
1395

>  <Formula> (1,072)
C10H13ClN2O

>  <MolWeight> (1,072)
212.67602

>  <Cat> (1,072)
S4244

>  <Name> (1,072)
Serotonin HCl

>  <Synonyms> (1,072)
N/A

>  <Target> (1,072)
5-HT Receptor

>  <Form> (1,072)
Hydrochloride

>  <CAS> (1,072)
153-98-0

>  <URL> (1,072)
http://www.selleckchem.com/products/serotonin-hcl.html

$$$$
sucralose.cdx
csChFnd80/07292114262D

 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
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    5.1591    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    0.9899    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
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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  8  1  0  0  0  0
  6 13  1  1  0  0  0
  1 14  1  1  0  0  0
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 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> (1,073)
1396

>  <Formula> (1,073)
C12H19Cl3O8

>  <MolWeight> (1,073)
397.63346

>  <Cat> (1,073)
S4214

>  <Name> (1,073)
Sucralose

>  <Synonyms> (1,073)
N/A

>  <Target> (1,073)
Others

>  <Form> (1,073)
Free Base

>  <CAS> (1,073)
56038-13-2

>  <URL> (1,073)
http://www.selleckchem.com/products/sucralose.html

$$$$
Valnemulin HCl.cdx
csChFnd80/07292114262D

 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
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    4.5602    4.6851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    4.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8258    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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Valnemulin HCl

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N/A

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Antifection

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>  <CAS> (1,074)
133868-46-9

>  <URL> (1,074)
http://www.selleckchem.com/products/valnemulin-hcl.html

$$$$
b-AP15.cdx
csChFnd80/07292114262D

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>  <Formula> (1,075)
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>  <MolWeight> (1,075)
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b-AP15

>  <Synonyms> (1,075)
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>  <Target> (1,075)
DUB

>  <Form> (1,075)
Free Base

>  <CAS> (1,075)
1009817-63-3

>  <URL> (1,075)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Difluprednate.cdx
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>  <Formula> (1,076)
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>  <MolWeight> (1,076)
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>  <Cat> (1,076)
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>  <Name> (1,076)
Difluprednate

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
Others

>  <Form> (1,076)
Free Base

>  <CAS> (1,076)
23674-86-4

>  <URL> (1,076)
http://www.selleckchem.com/products/difluprednate.html

$$$$
Diminazene aceturate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,077)
1402

>  <Formula> (1,077)
C22H29N9O6

>  <MolWeight> (1,077)
515.52236

>  <Cat> (1,077)
S4104

>  <Name> (1,077)
Diminazene Aceturate

>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
Others

>  <Form> (1,077)
Aceturate

>  <CAS> (1,077)
908-54-3

>  <URL> (1,077)
http://www.selleckchem.com/products/diminazene-aceturate.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,078)
1404

>  <Formula> (1,078)
C24H28N2O7S2

>  <MolWeight> (1,078)
520.61832

>  <Cat> (1,078)
S4102

>  <Name> (1,078)
Eprosartan Mesylate

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
RAAS

>  <Form> (1,078)
Mesylate

>  <CAS> (1,078)
144143-96-4 

>  <URL> (1,078)
http://www.selleckchem.com/products/eprosartan-mesylate.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/07292114262D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,079)
1406

>  <Formula> (1,079)
C15H21ClN2O2

>  <MolWeight> (1,079)
296.79244

>  <Cat> (1,079)
S4090

>  <Name> (1,079)
Fenspiride HCl 
Fenspiride HCl

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
Phospholipase (e.g. PLA)

>  <Form> (1,079)
Hydrochloride

>  <CAS> (1,079)
5053-08-7, 5053-06-5(free base)

>  <URL> (1,079)
http://www.selleckchem.com/products/Fenspiride-hcl.html

$$$$
flumethasone.cdx
csChFnd80/07292114262D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,080)
1407

>  <Formula> (1,080)
C22H28F2O5

>  <MolWeight> (1,080)
410.4515264

>  <Cat> (1,080)
S4088

>  <Name> (1,080)
Flumethasone

>  <Synonyms> (1,080)
N/A

>  <Target> (1,080)
Glucocorticoid Receptor

>  <Form> (1,080)
Free Base

>  <CAS> (1,080)
2135-17-3

>  <URL> (1,080)
http://www.selleckchem.com/products/flumethasone.html

$$$$
Halcinonide.cdx
csChFnd80/07292114262D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,081)
1408

>  <Formula> (1,081)
C24H32ClFO5

>  <MolWeight> (1,081)
454.9592832

>  <Cat> (1,081)
S4098

>  <Name> (1,081)
Halcinonide

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
Immunology & Inflammation related

>  <Form> (1,081)
Free Base

>  <CAS> (1,081)
3093-35-4

>  <URL> (1,081)
http://www.selleckchem.com/products/halcinonide.html

$$$$
halobetasol propionate .cdx
csChFnd80/07292114262D

 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
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    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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  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
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M  END
>  <Mol_ID> (1,082)
1409

>  <Formula> (1,082)
C25H31ClF2O5

>  <MolWeight> (1,082)
484.9604464

>  <Cat> (1,082)
S4089

>  <Name> (1,082)
Halobetasol Propionate

>  <Synonyms> (1,082)
N/A

>  <Target> (1,082)
Phospholipase (e.g. PLA)

>  <Form> (1,082)
Free Base

>  <CAS> (1,082)
66852-54-8

>  <URL> (1,082)
http://www.selleckchem.com/products/halobetasol-propionate.html

$$$$
loxapine succinate.cdx
csChFnd80/07292114262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6231    8.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    9.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  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  8  1  0  0  0  0
  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,083)
1413

>  <Formula> (1,083)
C22H24ClN3O5

>  <MolWeight> (1,083)
445.89606

>  <Cat> (1,083)
S4086

>  <Name> (1,083)
Loxapine Succinate

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
5-HT Receptor,Dopamine Receptor

>  <Form> (1,083)
Succinate

>  <CAS> (1,083)
27833-64-3

>  <URL> (1,083)
http://www.selleckchem.com/products/loxapine-succinate.html

$$$$
MDBN.cdx
csChFnd80/07292114262D

 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
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    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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    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    9.4290    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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M  END
>  <Mol_ID> (1,084)
1414

>  <Formula> (1,084)
C9H7NO4

>  <MolWeight> (1,084)
193.15618

>  <Cat> (1,084)
S4921

>  <Name> (1,084)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (1,084)
N/A

>  <Target> (1,084)
Tyrosinase,p97,Syk,Src

>  <Form> (1,084)
Free Base

>  <CAS> (1,084)
1485-00-3

>  <URL> (1,084)
http://www.selleckchem.com/products/mdbn.html

$$$$
Vitamin A acetate.cdx
csChFnd80/07292114262D

 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
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   15.7737    1.4012    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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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,085)
1416

>  <Formula> (1,085)
C22H32O2

>  <MolWeight> (1,085)
328.48828

>  <Cat> (1,085)
S4083

>  <Name> (1,085)
Vitamin A Acetate

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
Others

>  <Form> (1,085)
Free Base

>  <CAS> (1,085)
127-47-9

>  <URL> (1,085)
http://www.selleckchem.com/products/vitamin-a-acetate.html

$$$$
Voglibose.cdx
csChFnd80/07292114262D

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    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
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,086)
1417

>  <Formula> (1,086)
C10H21NO7

>  <MolWeight> (1,086)
267.27624

>  <Cat> (1,086)
S4101

>  <Name> (1,086)
Voglibose

>  <Synonyms> (1,086)
N/A

>  <Target> (1,086)
Others

>  <Form> (1,086)
Free Base

>  <CAS> (1,086)
83480-29-9

>  <URL> (1,086)
http://www.selleckchem.com/products/voglibose.html

$$$$
Benzbromarone .cdx
csChFnd80/07292114262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    2.3232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    7.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    4.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,087)
1419

>  <Formula> (1,087)
C17H12Br2O3

>  <MolWeight> (1,087)
424.08338

>  <Cat> (1,087)
S4221

>  <Name> (1,087)
Benzbromarone

>  <Synonyms> (1,087)
N/A

>  <Target> (1,087)
P450 (e.g. CYP17)

>  <Form> (1,087)
Free Base

>  <CAS> (1,087)
3562-84-3

>  <URL> (1,087)
http://www.selleckchem.com/products/benzbromarone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/07292114262D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    1.8148    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,088)
1420

>  <Formula> (1,088)
C27H42ClNO2

>  <MolWeight> (1,088)
448.08088

>  <Cat> (1,088)
S4162

>  <Name> (1,088)
Benzethonium chloride

>  <Synonyms> (1,088)
N/A

>  <Target> (1,088)
AChR

>  <Form> (1,088)
Chloride

>  <CAS> (1,088)
121-54-0

>  <URL> (1,088)
http://www.selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/07292114262D

 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
    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    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  3  4  2  0  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
M  END
>  <Mol_ID> (1,089)
1421

>  <Formula> (1,089)
C9H11NO2

>  <MolWeight> (1,089)
165.18914

>  <Cat> (1,089)
S4210

>  <Name> (1,089)
Benzocaine

>  <Synonyms> (1,089)
N/A

>  <Target> (1,089)
Sodium Channel

>  <Form> (1,089)
Free Base

>  <CAS> (1,089)
34584

>  <URL> (1,089)
http://www.selleckchem.com/products/benzocaine.html

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/07292114262D

 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
    6.4127    7.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4130    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    4.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    6.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    5.0221    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 24  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
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  4  5  1  0  0  0  0
  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
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 18 19  2  0  0  0  0
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 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> (1,090)
1423

>  <Formula> (1,090)
C16H17N2NaO4S

>  <MolWeight> (1,090)
356.37195

>  <Cat> (1,090)
S4160

>  <Name> (1,090)
Penicillin G Sodium

>  <Synonyms> (1,090)
N/A

>  <Target> (1,090)
Antifection

>  <Form> (1,090)
Sodium Salt

>  <CAS> (1,090)
69-57-8

>  <URL> (1,090)
http://www.selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
Bezafibrate .cdx
csChFnd80/07292114262D

 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
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    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
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    7.2831    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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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   12.1412   10.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2412    9.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
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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> (1,091)
1424

>  <Formula> (1,091)
C19H20ClNO4

>  <MolWeight> (1,091)
361.8194

>  <Cat> (1,091)
S4159

>  <Name> (1,091)
Bezafibrate

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
PPAR

>  <Form> (1,091)
Free Base

>  <CAS> (1,091)
41859-67-0

>  <URL> (1,091)
http://www.selleckchem.com/products/bezafibrate.html

$$$$
Chromocarb.cdx
csChFnd80/07292114262D

 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
    1.2124    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> (1,092)
1427

>  <Formula> (1,092)
C10H6O4

>  <MolWeight> (1,092)
190.15224

>  <Cat> (1,092)
S4208

>  <Name> (1,092)
Chromocarb

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
Others

>  <Form> (1,092)
Free Base

>  <CAS> (1,092)
4940-39-0

>  <URL> (1,092)
http://www.selleckchem.com/products/chromocarb.html

$$$$
Clofibric acid.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,093)
1428

>  <Formula> (1,093)
C10H11ClO3

>  <MolWeight> (1,093)
214.64554

>  <Cat> (1,093)
S4207

>  <Name> (1,093)
Clofibric acid

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
PPAR

>  <Form> (1,093)
Free Base

>  <CAS> (1,093)
882-09-7

>  <URL> (1,093)
http://www.selleckchem.com/products/clofibric-acid.html

$$$$
Cysteamine HCl.cdx
csChFnd80/07292114262D

  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
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M  END
>  <Mol_ID> (1,094)
1429

>  <Formula> (1,094)
C2H8ClNS

>  <MolWeight> (1,094)
113.60962

>  <Cat> (1,094)
S4206

>  <Name> (1,094)
Cysteamine HCl

>  <Synonyms> (1,094)
N/A

>  <Target> (1,094)
Others

>  <Form> (1,094)
Hydrochloride

>  <CAS> (1,094)
156-57-0

>  <URL> (1,094)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
Erythritol.cdx
csChFnd80/07292114262D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,095)
1431

>  <Formula> (1,095)
C4H10O4

>  <MolWeight> (1,095)
122.1198

>  <Cat> (1,095)
S4224

>  <Name> (1,095)
Erythritol

>  <Synonyms> (1,095)
N/A

>  <Target> (1,095)
Others

>  <Form> (1,095)
Free Base

>  <CAS> (1,095)
149-32-6

>  <URL> (1,095)
http://www.selleckchem.com/products/erythritol.html

$$$$
fidaxomicin.cdx
csChFnd80/07292114262D

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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (1,096)
1432

>  <Formula> (1,096)
C52H74Cl2O18

>  <MolWeight> (1,096)
1058.03916

>  <Cat> (1,096)
S4227

>  <Name> (1,096)
Fidaxomicin

>  <Synonyms> (1,096)
N/A

>  <Target> (1,096)
DNA/RNA Synthes

>  <Form> (1,096)
Free Base

>  <CAS> (1,096)
873857-62-6

>  <URL> (1,096)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
Liothyronine Sodium.cdx
csChFnd80/07292114262D

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   10.9217    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3475    3.5012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3916    3.5077    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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  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
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,097)
1435

>  <Formula> (1,097)
C15H11I3NNaO4

>  <MolWeight> (1,097)
672.95532

>  <Cat> (1,097)
S4217

>  <Name> (1,097)
Liothyronine Sodium

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
Others

>  <Form> (1,097)
Free Base

>  <CAS> (1,097)
20241

>  <URL> (1,097)
http://www.selleckchem.com/products/liothyronine-sodium.html

$$$$
mevastatin.cdx
csChFnd80/07292114262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,098)
1436

>  <Formula> (1,098)
C23H34O5

>  <MolWeight> (1,098)
390.51306

>  <Cat> (1,098)
S4223

>  <Name> (1,098)
Mevastatin

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
HMG-CoA Reductase

>  <Form> (1,098)
Free Base

>  <CAS> (1,098)
73573-88-3

>  <URL> (1,098)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/07292114262D

 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> (1,099)
1437

>  <Formula> (1,099)
C11H18ClNO

>  <MolWeight> (1,099)
215.71972

>  <Cat> (1,099)
S4225

>  <Name> (1,099)
Mexiletine HCl

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
Sodium Channel

>  <Form> (1,099)
Hydrochloride

>  <CAS> (1,099)
1267397

>  <URL> (1,099)
http://www.selleckchem.com/products/mexiletine-hcl.html

$$$$
Montelukast sodium.cdx
csChFnd80/07292114262D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.8842    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5215    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5215    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7340    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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
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 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
 32 24  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> (1,100)
1438

>  <Formula> (1,100)
C35H35ClNNaO3S

>  <MolWeight> (1,100)
608.16507

>  <Cat> (1,100)
S4211

>  <Name> (1,100)
Montelukast Sodium

>  <Synonyms> (1,100)
N/A

>  <Target> (1,100)
LTR

>  <Form> (1,100)
Sodium Salt

>  <CAS> (1,100)
151767-02-1

>  <URL> (1,100)
http://www.selleckchem.com/products/montelukast-sodium.html

$$$$
Nithiamide.cdx
csChFnd80/07292114262D

 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> (1,101)
1439

>  <Formula> (1,101)
C5H5N3O3S

>  <MolWeight> (1,101)
187.1765

>  <Cat> (1,101)
S4232

>  <Name> (1,101)
Nithiamide

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
Antifection

>  <Form> (1,101)
Free Base

>  <CAS> (1,101)
140-40-9

>  <URL> (1,101)
http://www.selleckchem.com/products/nithiamide.html

$$$$
Oxaprozin.cdx
csChFnd80/07292114262D

 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
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    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.0126    7.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  6 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  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,102)
1440

>  <Formula> (1,102)
C18H15NO3

>  <MolWeight> (1,102)
293.3166

>  <Cat> (1,102)
S4230

>  <Name> (1,102)
Oxaprozin

>  <Synonyms> (1,102)
N/A

>  <Target> (1,102)
COX

>  <Form> (1,102)
Free Base

>  <CAS> (1,102)
21256-18-8

>  <URL> (1,102)
http://www.selleckchem.com/products/oxaprozin.html

$$$$
pheniramine maleate .cdx
csChFnd80/07292114262D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,103)
1442

>  <Formula> (1,103)
C20H24N2O4

>  <MolWeight> (1,103)
356.41556

>  <Cat> (1,103)
S4045

>  <Name> (1,103)
Pheniramine Maleate

>  <Synonyms> (1,103)
N/A

>  <Target> (1,103)
Histamine Receptor

>  <Form> (1,103)
Maleate

>  <CAS> (1,103)
132-20-7

>  <URL> (1,103)
http://www.selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/07292114262D

 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> (1,104)
1443

>  <Formula> (1,104)
C11H17ClN2O2

>  <MolWeight> (1,104)
244.71788

>  <Cat> (1,104)
S4231

>  <Name> (1,104)
Pilocarpine HCl

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
AChR

>  <Form> (1,104)
Hydrochloride

>  <CAS> (1,104)
54-71-7

>  <URL> (1,104)
http://www.selleckchem.com/products/pilocarpine-hcl.html

$$$$
Flopropione.cdx
csChFnd80/07292114262D

 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> (1,105)
1449

>  <Formula> (1,105)
C9H10O4

>  <MolWeight> (1,105)
182.1733

>  <Cat> (1,105)
S4249

>  <Name> (1,105)
Flopropione

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
5-HT Receptor

>  <Form> (1,105)
Free Base

>  <CAS> (1,105)
2295-58-1

>  <URL> (1,105)
http://www.selleckchem.com/products/flopropione.html

$$$$
S4246.cdx
csChFnd80/07292114262D

 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> (1,106)
1450

>  <Formula> (1,106)
C9H12ClNR

>  <MolWeight> (1,106)
169.65128

>  <Cat> (1,106)
S4246

>  <Name> (1,106)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
MAO

>  <Form> (1,106)
Hydrochloride

>  <CAS> (1,106)
4548-34-9

>  <URL> (1,106)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/07292114262D

 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> (1,107)
1451

>  <Formula> (1,107)
C11H12N4O3S

>  <MolWeight> (1,107)
280.30298

>  <Cat> (1,107)
S4250

>  <Name> (1,107)
Sulfamethoxypyridazine

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
Antifection

>  <Form> (1,107)
Free Base

>  <CAS> (1,107)
80-35-3

>  <URL> (1,107)
http://www.selleckchem.com/products/sulfamethoxypyridazine.html

$$$$
Epinastine HCl.cdx
csChFnd80/07292114262D

 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
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  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,108)
1454

>  <Formula> (1,108)
C16H16ClN3

>  <MolWeight> (1,108)
285.77134

>  <Cat> (1,108)
S4253

>  <Name> (1,108)
Epinastine HCl

>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
Histamine Receptor

>  <Form> (1,108)
Hydrochloride

>  <CAS> (1,108)
108929-04-0

>  <URL> (1,108)
http://www.selleckchem.com/products/epinastine-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/07292114262D

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   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,109)
1456

>  <Formula> (1,109)
C21H27Cl2N3

>  <MolWeight> (1,109)
392.36518

>  <Cat> (1,109)
S1245

>  <Name> (1,109)
Latrepirdine 2HCl

>  <Synonyms> (1,109)
Dimebolin

>  <Target> (1,109)
GluR

>  <Form> (1,109)
Dihydrochloride

>  <CAS> (1,109)
97657-92-6

>  <URL> (1,109)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,110)
1457

>  <Formula> (1,110)
C32H38N2O5

>  <MolWeight> (1,110)
530.65452

>  <Cat> (1,110)
S2167

>  <Name> (1,110)
Bazedoxifene Acetate

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
Estrogen/progestogen Receptor

>  <Form> (1,110)
Acetate

>  <CAS> (1,110)
198481-33-3

>  <URL> (1,110)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
Aloe-emodin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,111)
1458

>  <Formula> (1,111)
C15H10O5

>  <MolWeight> (1,111)
270.2369

>  <Cat> (1,111)
S2259

>  <Name> (1,111)
Aloe-emodin

>  <Synonyms> (1,111)
N/A

>  <Target> (1,111)
Antifection

>  <Form> (1,111)
Free Base

>  <CAS> (1,111)
481-72-1

>  <URL> (1,111)
http://www.selleckchem.com/products/Aloe-emodin.html

$$$$
Daidzin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,112)
1459

>  <Formula> (1,112)
C21H20O9

>  <MolWeight> (1,112)
416.3781

>  <Cat> (1,112)
S2289

>  <Name> (1,112)
Daidzin

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
Others

>  <Form> (1,112)
Free Base

>  <CAS> (1,112)
552-66-9

>  <URL> (1,112)
http://www.selleckchem.com/products/Daidzin.html

$$$$
VX-745.cdx
csChFnd80/07292114262D

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VX-745

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p38 MAPK 

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209410-46-8

>  <URL> (1,113)
http://www.selleckchem.com/products/VX-745.html

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untitled.cdx
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C13H16N6O4

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Triciribine

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
Akt

>  <Form> (1,114)
Free Base

>  <CAS> (1,114)
35943-35-2

>  <URL> (1,114)
http://www.selleckchem.com/products/Triciribine.html

$$$$
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csChFnd80/07292114262D

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C23H32Cl3N3O

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>  <Name> (1,115)
Quinacrine 2HCl

>  <Synonyms> (1,115)
N/A

>  <Target> (1,115)
Phospholipase (e.g. PLA)

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Dihydrochloride

>  <CAS> (1,115)
25329

>  <URL> (1,115)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
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csChFnd80/07292114262D

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C8H7NO2S

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Pifithrin-¦Ì

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NSC 303580, PFT¦Ì

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p53

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Free Base

>  <CAS> (1,116)
64984-31-2

>  <URL> (1,116)
http://www.selleckchem.com/products/pifithrin-u.html

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(S)-(+)-FLURBIPROFEN.cdx
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C15H13FO2

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COX

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Free Base

>  <CAS> (1,117)
51543-39-6

>  <URL> (1,117)
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$$$$
Chlorpheniramine Maleate.cdx
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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> (1,118)
http://www.selleckchem.com/products/Chlorpheniramine-maleate.html

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Idoxuridine.cdx
csChFnd80/07292114262D

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Idoxuridin

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N/A

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Antifection

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Free Base

>  <CAS> (1,119)
54-42-2

>  <URL> (1,119)
http://www.selleckchem.com/products/idoxuridine.html

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Mitotane.cdx
csChFnd80/07292114262D

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>  <Formula> (1,120)
C14H10Cl4

>  <MolWeight> (1,120)
320.0412

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S1732

>  <Name> (1,120)
Mitotane

>  <Synonyms> (1,120)
Lysodren, Mitotan

>  <Target> (1,120)
Others

>  <Form> (1,120)
Free Base

>  <CAS> (1,120)
53-19-0

>  <URL> (1,120)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

$$$$
Rifabutin.cdx
csChFnd80/07292114262D

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1475

>  <Formula> (1,121)
C46H62N4O11

>  <MolWeight> (1,121)
847.00468

>  <Cat> (1,121)
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>  <Name> (1,121)
Rifabutin

>  <Synonyms> (1,121)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (1,121)
Antifection

>  <Form> (1,121)
Free Base

>  <CAS> (1,121)
72559-06-9

>  <URL> (1,121)
http://www.selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifampin.cdx
csChFnd80/07292114262D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,122)
1476

>  <Formula> (1,122)
C43H58N4O12

>  <MolWeight> (1,122)
822.94022

>  <Cat> (1,122)
S1764

>  <Name> (1,122)
Rifampin

>  <Synonyms> (1,122)
Rifampicin

>  <Target> (1,122)
DNA/RNA Synthesis

>  <Form> (1,122)
Free Base

>  <CAS> (1,122)
13292-46-1

>  <URL> (1,122)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/07292114262D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,123)
1477

>  <Formula> (1,123)
C47H64N4O12

>  <MolWeight> (1,123)
877.03066

>  <Cat> (1,123)
S1760

>  <Name> (1,123)
Rifapentine

>  <Synonyms> (1,123)
Cyclopentylrifampicin

>  <Target> (1,123)
DNA/RNA Synthesis

>  <Form> (1,123)
Free Base

>  <CAS> (1,123)
61379-65-5

>  <URL> (1,123)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/07292114262D

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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> (1,124)
1478

>  <Formula> (1,124)
C24H32O4S

>  <MolWeight> (1,124)
416.57348

>  <Cat> (1,124)
S4054

>  <Name> (1,124)
spironolactone

>  <Synonyms> (1,124)
N/A

>  <Target> (1,124)
Androgen Receptor

>  <Form> (1,124)
Free Base

>  <CAS> (1,124)
19000

>  <URL> (1,124)
http://www.selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/07292114262D

 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
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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    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6000    0.0000 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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,125)
1479

>  <Formula> (1,125)
C15H12O7

>  <MolWeight> (1,125)
304.25158

>  <Cat> (1,125)
S2366

>  <Name> (1,125)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (1,125)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (1,125)
VEGFR

>  <Form> (1,125)
Free Base

>  <CAS> (1,125)
480-18-2

>  <URL> (1,125)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Alizapride hydrochloride.cdx
csChFnd80/07292114262D

 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> (1,126)
1481

>  <Formula> (1,126)
C16H22ClN5O2

>  <MolWeight> (1,126)
351.83118

>  <Cat> (1,126)
S4257

>  <Name> (1,126)
Alizapride hydrochloride

>  <Synonyms> (1,126)
N/A

>  <Target> (1,126)
Dopamine Receptor

>  <Form> (1,126)
hydrochloride

>  <CAS> (1,126)
59338-87-3

>  <URL> (1,126)
http://www.selleckchem.com/products/alizapride-hcl.html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/07292114262D

 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
   12.4115    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (1,127)
1482

>  <Formula> (1,127)
C15H16BrN5O6

>  <MolWeight> (1,127)
442.22144

>  <Cat> (1,127)
S4266

>  <Name> (1,127)
Brimonidine Tartrate

>  <Synonyms> (1,127)
N/A

>  <Target> (1,127)
Adrenergic Receptor

>  <Form> (1,127)
Tartrate

>  <CAS> (1,127)
70359-46-5

>  <URL> (1,127)
http://www.selleckchem.com/products/brimonidine-tartrate.html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/07292114262D

 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
    8.4786    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   13.3157    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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   13.3157    2.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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> (1,128)
1483

>  <Formula> (1,128)
C21H32ClN5O2

>  <MolWeight> (1,128)
421.96408

>  <Cat> (1,128)
S4256

>  <Name> (1,128)
Buspirone hydrochloride

>  <Synonyms> (1,128)
N/A

>  <Target> (1,128)
5-HT Receptor

>  <Form> (1,128)
Hydrochloride

>  <CAS> (1,128)
33386-08-2

>  <URL> (1,128)
http://www.selleckchem.com/products/buspirone-hcl.html

$$$$
Diacerein.cdx
csChFnd80/07292114262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    2.4165    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,129)
1484

>  <Formula> (1,129)
C19H12O8

>  <MolWeight> (1,129)
368.29378

>  <Cat> (1,129)
S4267

>  <Name> (1,129)
Diacerein

>  <Synonyms> (1,129)
N/A

>  <Target> (1,129)
IL Receptor

>  <Form> (1,129)
Free Base

>  <CAS> (1,129)
13739-02-1

>  <URL> (1,129)
http://www.selleckchem.com/products/diacerein.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/07292114262D

 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> (1,130)
1485

>  <Formula> (1,130)
C25H32F3N3O4

>  <MolWeight> (1,130)
495.5344896

>  <Cat> (1,130)
S1613

>  <Name> (1,130)
Silodosin

>  <Synonyms> (1,130)
N/A

>  <Target> (1,130)
Adrenergic Recepto

>  <Form> (1,130)
Free Base

>  <CAS> (1,130)
160970-54-7

>  <URL> (1,130)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Efaproxiral sodium.cdx
csChFnd80/07292114262D

 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
    7.2746    4.2000    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
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   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
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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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   14.5492    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
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  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,131)
1487

>  <Formula> (1,131)
C20H22NNaO4

>  <MolWeight> (1,131)
363.38275

>  <Cat> (1,131)
S4263

>  <Name> (1,131)
Efaproxiral sodium

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
Others

>  <Form> (1,131)
Sodium salt

>  <CAS> (1,131)
170787-99-2

>  <URL> (1,131)
http://www.selleckchem.com/products/efaproxiral-sodium.html

$$$$
Flufenamic acid.cdx
csChFnd80/07292114262D

 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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 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
1489

>  <Formula> (1,132)
C14H10F3NO2

>  <MolWeight> (1,132)
281.2299096

>  <Cat> (1,132)
S4268

>  <Name> (1,132)
Flufenamic acid

>  <Synonyms> (1,132)
N/A

>  <Target> (1,132)
COX

>  <Form> (1,132)
Free Base

>  <CAS> (1,132)
530-78-9

>  <URL> (1,132)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Nicaraven.cdx
csChFnd80/07292114262D

 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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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (1,133)
1491

>  <Formula> (1,133)
C15H16N4O2

>  <MolWeight> (1,133)
284.31314

>  <Cat> (1,133)
S4265

>  <Name> (1,133)
Nicaraven

>  <Synonyms> (1,133)
N/A

>  <Target> (1,133)
Others

>  <Form> (1,133)
Free Base

>  <CAS> (1,133)
79455-30-4

>  <URL> (1,133)
http://www.selleckchem.com/products/nicaraven.html

$$$$
Tamibarotene.cdx
csChFnd80/07292114262D

 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
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,134)
1492

>  <Formula> (1,134)
C22H25NO3

>  <MolWeight> (1,134)
351.4388

>  <Cat> (1,134)
S4260

>  <Name> (1,134)
Tamibarotene

>  <Synonyms> (1,134)
N/A

>  <Target> (1,134)
Retinoid Receptor

>  <Form> (1,134)
Free Base

>  <CAS> (1,134)
94497-51-5

>  <URL> (1,134)
http://www.selleckchem.com/products/tamibarotene.html

$$$$
TTNPB.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,135)
1495

>  <Formula> (1,135)
C24H28O2

>  <MolWeight> (1,135)
348.47792

>  <Cat> (1,135)
S4627

>  <Name> (1,135)
TTNPB

>  <Synonyms> (1,135)
Ro 13-7410

>  <Target> (1,135)
Retinoid Receptor

>  <Form> (1,135)
Free Base

>  <CAS> (1,135)
71441-28-6

>  <URL> (1,135)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
LX1606.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,136)
1497

>  <Formula> (1,136)
C36H35ClF3N7O6

>  <MolWeight> (1,136)
754.1546096

>  <Cat> (1,136)
S2173

>  <Name> (1,136)
LX1606 hippurate

>  <Synonyms> (1,136)
Telotristat Etiprate

>  <Target> (1,136)
Hydroxylase

>  <Form> (1,136)
Hippuric acid

>  <CAS> (1,136)
11137608-69-5

>  <URL> (1,136)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,137)
1498

>  <Formula> (1,137)
C53H66N4O20

>  <MolWeight> (1,137)
1079.10594

>  <Cat> (1,137)
S4269

>  <Name> (1,137)
Vinorelbine Tartrate

>  <Synonyms> (1,137)
N/A

>  <Target> (1,137)
Microtubule Associated

>  <Form> (1,137)
Tartrate

>  <CAS> (1,137)
125317-39-7

>  <URL> (1,137)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,138)
1499

>  <Formula> (1,138)
C25H35ClN4O2S

>  <MolWeight> (1,138)
491.089

>  <Cat> (1,138)
S4900

>  <Name> (1,138)
Tenovin-6

>  <Synonyms> (1,138)
N/A

>  <Target> (1,138)
p53,Sirtuin

>  <Form> (1,138)
Free Base

>  <CAS> (1,138)
1011557-82-6

>  <URL> (1,138)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Almorexant HCl.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,139)
1500

>  <Formula> (1,139)
C29H32ClF3N2O3

>  <MolWeight> (1,139)
549.0241896

>  <Cat> (1,139)
S2160

>  <Name> (1,139)
Almorexant HCl

>  <Synonyms> (1,139)
N/A

>  <Target> (1,139)
OX Receptor

>  <Form> (1,139)
Hydrochloride

>  <CAS> (1,139)
913358-93-7

>  <URL> (1,139)
http://www.selleckchem.com/products/almorexant-hcl.html

$$$$
Oxiracetam.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,140)
1501

>  <Formula> (1,140)
C6H10N2O3

>  <MolWeight> (1,140)
158.1552

>  <Cat> (1,140)
S4270

>  <Name> (1,140)
Oxiracetam

>  <Synonyms> (1,140)
ISF 2522

>  <Target> (1,140)
GABA Receptor

>  <Form> (1,140)
Free Base

>  <CAS> (1,140)
62613-82-5

>  <URL> (1,140)
http://www.selleckchem.com/products/oxiracetam.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,141)
1502

>  <Formula> (1,141)
C46H58N4O14S

>  <MolWeight> (1,141)
923.03612

>  <Cat> (1,141)
S1241

>  <Name> (1,141)
Vincristine Sulfate

>  <Synonyms> (1,141)
Leurocristine

>  <Target> (1,141)
Microtubule Associ

>  <Form> (1,141)
Free Base

>  <CAS> (1,141)
2068-78-2

>  <URL> (1,141)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Tenatoprazole.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,142)
1503

>  <Formula> (1,142)
C16H18N4O3S

>  <MolWeight> (1,142)
346.40412

>  <Cat> (1,142)
S4212

>  <Name> (1,142)
Tenatoprazole

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
Proton Pump

>  <Form> (1,142)
Free Base

>  <CAS> (1,142)
113712-98-4

>  <URL> (1,142)
http://www.selleckchem.com/products/tenatoprazole.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,143)
1504

>  <Formula> (1,143)
C19H20F3IN2O5S

>  <MolWeight> (1,143)
572.3371796

>  <Cat> (1,143)
S1089

>  <Name> (1,143)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (1,143)
BAY 869766

>  <Target> (1,143)
MEK

>  <Form> (1,143)
Free Base

>  <CAS> (1,143)
923032-37-5

>  <URL> (1,143)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/07292114262D

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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 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
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    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  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> (1,144)
1505

>  <Formula> (1,144)
C12H17Cl2NO3

>  <MolWeight> (1,144)
294.17428

>  <Cat> (1,144)
S4280

>  <Name> (1,144)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (1,144)
N/A

>  <Target> (1,144)
Transferase

>  <Form> (1,144)
Hydrochloride

>  <CAS> (1,144)
3685-84-5

>  <URL> (1,144)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Ospemifene.cdx
csChFnd80/07292114262D

 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
    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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  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    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 O   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
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  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
  5 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
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 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 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,145)
1506

>  <Formula> (1,145)
C24H23ClO2

>  <MolWeight> (1,145)
378.89122

>  <Cat> (1,145)
S4285

>  <Name> (1,145)
Ospemifene

>  <Synonyms> (1,145)
N/A

>  <Target> (1,145)
Estrogen/progestogen Receptor

>  <Form> (1,145)
Free Base

>  <CAS> (1,145)
128607-22-7

>  <URL> (1,145)
http://www.selleckchem.com/products/ospemifene.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/07292114262D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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   18.2587    8.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    7.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (1,146)
1507

>  <Formula> (1,146)
C33H49N3O7S2

>  <MolWeight> (1,146)
663.88806

>  <Cat> (1,146)
S4282

>  <Name> (1,146)
Nelfinavir Mesylate

>  <Synonyms> (1,146)
N/A

>  <Target> (1,146)
HIV Protease

>  <Form> (1,146)
Mesylate

>  <CAS> (1,146)
159989-65-8

>  <URL> (1,146)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/07292114262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    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
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  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
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 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> (1,147)
1509

>  <Formula> (1,147)
C16H25ClN2O3

>  <MolWeight> (1,147)
328.8343

>  <Cat> (1,147)
S4278

>  <Name> (1,147)
Carteolol HCl

>  <Synonyms> (1,147)
N/A

>  <Target> (1,147)
Adrenergic Receptor

>  <Form> (1,147)
Hydrochloride

>  <CAS> (1,147)
51781-21-6

>  <URL> (1,147)
http://www.selleckchem.com/products/carteolol-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/07292114262D

 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
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    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> (1,148)
1511

>  <Formula> (1,148)
C20H22ClN

>  <MolWeight> (1,148)
311.84838

>  <Cat> (1,148)
S4283

>  <Name> (1,148)
Cyclobenzaprine HCl

>  <Synonyms> (1,148)
N/A

>  <Target> (1,148)
5-HT Receptor

>  <Form> (1,148)
Hydrochloride

>  <CAS> (1,148)
6202-23-9

>  <URL> (1,148)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Chloroambucil.cdx
csChFnd80/07292114262D

 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> (1,149)
1513

>  <Formula> (1,149)
C14H19Cl2NO2

>  <MolWeight> (1,149)
304.21216

>  <Cat> (1,149)
S4288

>  <Name> (1,149)
Chloroambucil

>  <Synonyms> (1,149)
Chlorambucil

>  <Target> (1,149)
DNA/RNA Synthesis

>  <Form> (1,149)
Free Base

>  <CAS> (1,149)
305-03-3

>  <URL> (1,149)
http://www.selleckchem.com/products/chloroambucil.html

$$$$
Bambuterol HCl.cdx
csChFnd80/07292114262D

 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> (1,150)
1514

>  <Formula> (1,150)
C18H30ClN3O5

>  <MolWeight> (1,150)
403.9009

>  <Cat> (1,150)
S4277

>  <Name> (1,150)
Bambuterol HCl

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
Adrenergic Receptor

>  <Form> (1,150)
Hydrochloride

>  <CAS> (1,150)
81732-46-9

>  <URL> (1,150)
http://www.selleckchem.com/products/bambuterol-hci.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/07292114262D

 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> (1,151)
1516

>  <Formula> (1,151)
C14H23Cl2N3O2

>  <MolWeight> (1,151)
336.25732

>  <Cat> (1,151)
S4289

>  <Name> (1,151)
MetoclopraMide HCl

>  <Synonyms> (1,151)
N/A

>  <Target> (1,151)
Dopamine Receptor

>  <Form> (1,151)
Hydrochloride

>  <CAS> (1,151)
7232-21-5

>  <URL> (1,151)
http://www.selleckchem.com/products/metoclopramide-hcl.html

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/07292114262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2811    3.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,152)
1518

>  <Formula> (1,152)
C21H28ClNO

>  <MolWeight> (1,152)
345.90612

>  <Cat> (1,152)
S4292

>  <Name> (1,152)
Diphenidol HCl

>  <Synonyms> (1,152)
N/A

>  <Target> (1,152)
AChR

>  <Form> (1,152)
Hydrochloride

>  <CAS> (1,152)
3254-89-5

>  <URL> (1,152)
http://www.selleckchem.com/products/diphenidol-hcl.html

$$$$
Dicoumarol.cdx
csChFnd80/07292114262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    4.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    4.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4246    1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9935    3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2721    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8511    5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149    4.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 25  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,153)
1520

>  <Formula> (1,153)
C19H12O6

>  <MolWeight> (1,153)
336.29498

>  <Cat> (1,153)
S4299

>  <Name> (1,153)
Dicoumarol

>  <Synonyms> (1,153)
Dicumarol

>  <Target> (1,153)
Others

>  <Form> (1,153)
Free Base

>  <CAS> (1,153)
66-76-2

>  <URL> (1,153)
http://www.selleckchem.com/products/dicoumarol.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/07292114262D

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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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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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
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  9 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,154)
1521

>  <Formula> (1,154)
C13H22ClN3O

>  <MolWeight> (1,154)
271.78628

>  <Cat> (1,154)
S4294

>  <Name> (1,154)
Procainamide HCl

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
Sodium Channel

>  <Form> (1,154)
Hydrochloride

>  <CAS> (1,154)
614-39-1

>  <URL> (1,154)
http://www.selleckchem.com/products/procainamide-hcl.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/07292114262D

 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
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    3.6373    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  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,155)
1522

>  <Formula> (1,155)
C19H25ClN2O3

>  <MolWeight> (1,155)
364.8664

>  <Cat> (1,155)
S4291

>  <Name> (1,155)
Labetalol HCl

>  <Synonyms> (1,155)
N/A

>  <Target> (1,155)
Adrenergic Receptor

>  <Form> (1,155)
Hydrochloride

>  <CAS> (1,155)
32780-64-6

>  <URL> (1,155)
http://www.selleckchem.com/products/labetalol-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/07292114262D

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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
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    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 13  8  1  0  0  0  0
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 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> (1,156)
1523

>  <Formula> (1,156)
C14H10Cl2NNaO2

>  <MolWeight> (1,156)
318.13047

>  <Cat> (1,156)
S4295

>  <Name> (1,156)
Meclofenamate sodium

>  <Synonyms> (1,156)
N/A

>  <Target> (1,156)
COX

>  <Form> (1,156)
Sodium Salt

>  <CAS> (1,156)
6385-02-0

>  <URL> (1,156)
http://www.selleckchem.com/products/meclofenamate-sodium.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,157)
1525

>  <Formula> (1,157)
C64H110N6O16

>  <MolWeight> (1,157)
1219.5888

>  <Cat> (1,157)
S2199

>  <Name> (1,157)
Aliskiren Hemifumarate

>  <Synonyms> (1,157)
N/A

>  <Target> (1,157)
RAAS

>  <Form> (1,157)
fumarate salt

>  <CAS> (1,157)
173334-58-2

>  <URL> (1,157)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Bepotastine besilate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,158)
1526

>  <Formula> (1,158)
C27H31ClN2O6S

>  <MolWeight> (1,158)
547.06284

>  <Cat> (1,158)
S3037

>  <Name> (1,158)
Bepotastine Besilate

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
Histamine Receptor

>  <Form> (1,158)
Besilate salt

>  <CAS> (1,158)
190786-44-8

>  <URL> (1,158)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,159)
1527

>  <Formula> (1,159)
C24H25ClFN5O3

>  <MolWeight> (1,159)
485.9384032

>  <Cat> (1,159)
S1011

>  <Name> (1,159)
Afatinib (BIBW2992)

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
EGFR

>  <Form> (1,159)
Free Base

>  <CAS> (1,159)
439081-18-2

>  <URL> (1,159)
http://www.selleckchem.com/products/BIBW2992.html

$$$$
Daptomycin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,160)
1528

>  <Formula> (1,160)
C72H101N17O26

>  <MolWeight> (1,160)
1620.67064

>  <Cat> (1,160)
S1373

>  <Name> (1,160)
Daptomycin

>  <Synonyms> (1,160)
LY146032

>  <Target> (1,160)
Others

>  <Form> (1,160)
Free Base

>  <CAS> (1,160)
103060-53-3

>  <URL> (1,160)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,161)
1532

>  <Formula> (1,161)
C22H26ClF2NO4

>  <MolWeight> (1,161)
441.8959464

>  <Cat> (1,161)
S1549

>  <Name> (1,161)
Nebivolol HCl

>  <Synonyms> (1,161)
N/A

>  <Target> (1,161)
Adrenergic Receptor

>  <Form> (1,161)
Hydrochloride

>  <CAS> (1,161)
152520-56-4

>  <URL> (1,161)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,162)
1534

>  <Formula> (1,162)
C44H69NO12

>  <MolWeight> (1,162)
804.01816

>  <Cat> (1,162)
S5003

>  <Name> (1,162)
Tacrolimus (FK506)

>  <Synonyms> (1,162)
FR900506

>  <Target> (1,162)
mTOR

>  <Form> (1,162)
Free Base

>  <CAS> (1,162)
104987-11-3

>  <URL> (1,162)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,163)
1535

>  <Formula> (1,163)
C44H54CaF2N6O12S2

>  <MolWeight> (1,163)
1001.1373664

>  <Cat> (1,163)
S2169

>  <Name> (1,163)
Rosuvastatin Calcium

>  <Synonyms> (1,163)
ZD4522

>  <Target> (1,163)
HMG-CoA Reductase

>  <Form> (1,163)
Calcium salt

>  <CAS> (1,163)
147098-20-2

>  <URL> (1,163)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,164)
1537

>  <Formula> (1,164)
C56H87NO16

>  <MolWeight> (1,164)
1030.28708

>  <Cat> (1,164)
S1044

>  <Name> (1,164)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
mTOR

>  <Form> (1,164)
Free Base

>  <CAS> (1,164)
162635-04-3

>  <URL> (1,164)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,165)
1538

>  <Formula> (1,165)
C26H44O9

>  <MolWeight> (1,165)
500.62216

>  <Cat> (1,165)
S4297

>  <Name> (1,165)
Mupirocin

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
DNA/RNA Synthesis

>  <Form> (1,165)
Free Base

>  <CAS> (1,165)
12650-69-0

>  <URL> (1,165)
http://www.selleckchem.com/products/mupirocin.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,166)
1542

>  <Formula> (1,166)
C25H31N7O6

>  <MolWeight> (1,166)
525.55694

>  <Cat> (1,166)
S2018

>  <Name> (1,166)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
FLT3

>  <Form> (1,166)
Free Base

>  <CAS> (1,166)
1291074-87-7

>  <URL> (1,166)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
WAY 100635 meleate.cdx
csChFnd80/07292114262D

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N/A

>  <Target> (1,167)
5-HT Receptor

>  <Form> (1,167)
Maleate

>  <CAS> (1,167)
1092679-51-0

>  <URL> (1,167)
http://www.selleckchem.com/products/way-100635.html

$$$$
PF-2341066.cdx
csChFnd80/07292114262D

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>  <Formula> (1,168)
C21H22Cl2FN5O

>  <MolWeight> (1,168)
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>  <Cat> (1,168)
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>  <Name> (1,168)
Crizotinib (PF-02341066)

>  <Synonyms> (1,168)
N/A 

>  <Target> (1,168)
c-Met, ALK

>  <Form> (1,168)
Free Base

>  <CAS> (1,168)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (1,168)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,169)
1550

>  <Formula> (1,169)
C29H36N6O6

>  <MolWeight> (1,169)
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>  <Cat> (1,169)
S2229

>  <Name> (1,169)
Eltrombopag olamine

>  <Synonyms> (1,169)
SB-497115-GR, SB497115

>  <Target> (1,169)
Thrombin

>  <Form> (1,169)
diolamine

>  <CAS> (1,169)
496775-62-3

>  <URL> (1,169)
http://www.selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,170)
1551

>  <Formula> (1,170)
C25H22N4O4

>  <MolWeight> (1,170)
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>  <Cat> (1,170)
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Eltrombopag

>  <Synonyms> (1,170)
N/A

>  <Target> (1,170)
Thrombin

>  <Form> (1,170)
Free Base

>  <CAS> (1,170)
496775-61-2

>  <URL> (1,170)
http://www.selleckchem.com/products/eltrombopag.html

$$$$
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>  <Mol_ID> (1,171)
1553

>  <Formula> (1,171)
C30H30CaO8

>  <MolWeight> (1,171)
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>  <Cat> (1,171)
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>  <Name> (1,171)
Fenoprofen calcium hydrate

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Immunology & Inflammation related

>  <Form> (1,171)
Calcium dihydrate salt

>  <CAS> (1,171)
71720-56-4

>  <URL> (1,171)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
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>  <Mol_ID> (1,172)
1557

>  <Formula> (1,172)
C32H34O10

>  <MolWeight> (1,172)
578.60636

>  <Cat> (1,172)
S2303

>  <Name> (1,172)
gossypol-Acetic acid

>  <Synonyms> (1,172)
Pogosin, AT101

>  <Target> (1,172)
Dehydrogenase

>  <Form> (1,172)
Acetate

>  <CAS> (1,172)
12542-36-8

>  <URL> (1,172)
http://www.selleckchem.com/products/Gossypol.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,173)
1558

>  <Formula> (1,173)
C21H28Cl2N6O2

>  <MolWeight> (1,173)
467.39202

>  <Cat> (1,173)
S1096

>  <Name> (1,173)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
HDAC

>  <Form> (1,173)
Dihydrochloride

>  <CAS> (1,173)
875320-31-3

>  <URL> (1,173)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
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   19.4445    9.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8139    9.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3098   12.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7409   13.5206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 27 22  1  0  0  0  0
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M  END
>  <Mol_ID> (1,174)
1559

>  <Formula> (1,174)
C27H27FN8O3

>  <MolWeight> (1,174)
530.5534832

>  <Cat> (1,174)
S1056

>  <Name> (1,174)
AC480 (BMS-599626)

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
HER2

>  <Form> (1,174)
Free Base

>  <CAS> (1,174)
714971-09-2

>  <URL> (1,174)
http://www.selleckchem.com/products/BMS-599626.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/07292114262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,175)
1560

>  <Formula> (1,175)
C5H6N4OS

>  <MolWeight> (1,175)
170.19234

>  <Cat> (1,175)
S4504

>  <Name> (1,175)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
DNA/RNA Synthesis

>  <Form> (1,175)
Monohydrate

>  <CAS> (1,175)
6112-76-1

>  <URL> (1,175)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/07292114262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    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
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   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
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  2 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
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 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> (1,176)
1562

>  <Formula> (1,176)
C21H20ClNO5

>  <MolWeight> (1,176)
401.8402

>  <Cat> (1,176)
S1230

>  <Name> (1,176)
Flavopiridol (Alvocidib)

>  <Synonyms> (1,176)
NSC 649890 HCl,HMR-1275

>  <Target> (1,176)
CDK

>  <Form> (1,176)
Free Base

>  <CAS> (1,176)
146426-40-6

>  <URL> (1,176)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/07292114262D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,177)
1563

>  <Formula> (1,177)
C32H37NO8

>  <MolWeight> (1,177)
563.63808

>  <Cat> (1,177)
S1238

>  <Name> (1,177)
Tamoxifen

>  <Synonyms> (1,177)
10540-29-1

>  <Target> (1,177)
Estrogen/progestogen Receptor

>  <Form> (1,177)
Free Base

>  <CAS> (1,177)
ICI 46474

>  <URL> (1,177)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/07292114262D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,178)
1564

>  <Formula> (1,178)
C46H60N4O13S

>  <MolWeight> (1,178)
909.0526

>  <Cat> (1,178)
S4505

>  <Name> (1,178)
Vinblastine sulfate

>  <Synonyms> (1,178)
NSC49842

>  <Target> (1,178)
Microtubule Associated

>  <Form> (1,178)
Free Base

>  <CAS> (1,178)
143-67-9

>  <URL> (1,178)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/07292114262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (1,179)
1565

>  <Formula> (1,179)
C4H6N4O3S2

>  <MolWeight> (1,179)
222.24544

>  <Cat> (1,179)
S4506

>  <Name> (1,179)
Acetazolamide

>  <Synonyms> (1,179)
Diamox

>  <Target> (1,179)
Carbonic Anhydrase

>  <Form> (1,179)
Free Base

>  <CAS> (1,179)
59-66-5

>  <URL> (1,179)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/07292114262D

 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
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
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 10 24  1  6  0  0  0
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 12 26  1  1  0  0  0
  9 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,180)
1567

>  <Formula> (1,180)
C21H30O3

>  <MolWeight> (1,180)
330.4611

>  <Cat> (1,180)
S4507

>  <Name> (1,180)
17-Hydroxyprogesterone

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
Estrogen/progestogen Receptor

>  <Form> (1,180)
Free Base

>  <CAS> (1,180)
68-96-2

>  <URL> (1,180)
http://www.selleckchem.com/products/17-hydroxyprogesterone.html

$$$$
Cefotaxime sodium.cdx
csChFnd80/07292114262D

 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
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    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
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   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
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    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
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  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
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 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
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 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> (1,181)
1569

>  <Formula> (1,181)
C16H16N5NaO7S2

>  <MolWeight> (1,181)
477.44731

>  <Cat> (1,181)
S4517

>  <Name> (1,181)
Cefotaxime sodium

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
Antifection

>  <Form> (1,181)
Sodium Salt

>  <CAS> (1,181)
64485-93-4

>  <URL> (1,181)
http://www.selleckchem.com/products/cefotaxime-sodium.html

$$$$
Fenofibric acid.cdx
csChFnd80/07292114262D

 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
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    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  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> (1,182)
1572

>  <Formula> (1,182)
C17H15ClO4

>  <MolWeight> (1,182)
318.7516

>  <Cat> (1,182)
S4527

>  <Name> (1,182)
Fenofibric acid

>  <Synonyms> (1,182)
NSC 281318, Trilipix, FNF acid

>  <Form> (1,182)
Free Base

>  <CAS> (1,182)
42017-89-0

>  <URL> (1,182)
http://www.selleckchem.com/products/fenofibric-acid.html

$$$$
Fenbufen.cdx
csChFnd80/07292114262D

 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
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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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   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    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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  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12  7  1  0  0  0  0
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 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,183)
1573

>  <Formula> (1,183)
C16H14O3

>  <MolWeight> (1,183)
254.28056

>  <Cat> (1,183)
S4526

>  <Name> (1,183)
Fenbufen

>  <Synonyms> (1,183)
Lederfen, CL-82204

>  <Target> (1,183)
COX

>  <Form> (1,183)
Free Base

>  <CAS> (1,183)
36330-85-5

>  <URL> (1,183)
http://www.selleckchem.com/products/fenbufen.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/07292114262D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,184)
1576

>  <Formula> (1,184)
C23H36N4O10S2

>  <MolWeight> (1,184)
592.68274

>  <Cat> (1,184)
S4007

>  <Name> (1,184)
Pentamidine isethionate

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
Others

>  <Form> (1,184)
Free Base

>  <CAS> (1,184)
140-64-7

>  <URL> (1,184)
http://www.selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/07292114262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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  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
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M  END
>  <Mol_ID> (1,185)
1577

>  <Formula> (1,185)
C17H18N3NaO3S

>  <MolWeight> (1,185)
367.39789

>  <Cat> (1,185)
S2233

>  <Name> (1,185)
Esomeprazole sodium

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
ATPase

>  <Form> (1,185)
Sodium salt

>  <CAS> (1,185)
161796-78-7

>  <URL> (1,185)
http://www.selleckchem.com/products/esomeprazole-sodium.html

$$$$
Furazolidone.cdx
csChFnd80/07292114262D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,186)
1580

>  <Formula> (1,186)
C8H7N3O5

>  <MolWeight> (1,186)
225.15828

>  <Cat> (1,186)
S4528

>  <Name> (1,186)
Furazolidone

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
Antifection

>  <Form> (1,186)
Free Base

>  <CAS> (1,186)
67-45-8

>  <URL> (1,186)
http://www.selleckchem.com/products/furazolidone.html

$$$$

csChFnd80/07292114262D

 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> (1,187)
1581

>  <Formula> (1,187)
C6H13Li3O11

>  <MolWeight> (1,187)
281.98382

>  <Cat> (1,187)
S4519

>  <Name> (1,187)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (1,187)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (1,187)
Others

>  <Form> (1,187)
Free Base

>  <CAS> (1,187)
6080-58-6

>  <URL> (1,187)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/07292114262D

 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> (1,188)
1582

>  <Formula> (1,188)
C11H13N3O

>  <MolWeight> (1,188)
203.24042

>  <Cat> (1,188)
S4509

>  <Name> (1,188)
4-Aminoantipyrine

>  <Synonyms> (1,188)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoanti

>  <Target> (1,188)
Orhers

>  <Form> (1,188)
Free Base

>  <CAS> (1,188)
30505

>  <URL> (1,188)
http://www.selleckchem.com/products/4-aminoantipyrine.html

$$$$
Acetylleucine.cdx
csChFnd80/07292114262D

 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> (1,189)
1587

>  <Formula> (1,189)
C8H15NO3

>  <MolWeight> (1,189)
173.2096

>  <Cat> (1,189)
S4514

>  <Name> (1,189)
Acetylleucine

>  <Synonyms> (1,189)
N-acetyl-L-leucine

>  <Target> (1,189)
Others

>  <Form> (1,189)
Free Base

>  <CAS> (1,189)
99-15-0

>  <URL> (1,189)
http://www.selleckchem.com/products/acetylleucine.html

$$$$
Aceglutamide.cdx
csChFnd80/07292114262D

 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> (1,190)
1588

>  <Formula> (1,190)
C7H12N2O4

>  <MolWeight> (1,190)
188.18118

>  <Cat> (1,190)
S4512

>  <Name> (1,190)
Aceglutamide

>  <Synonyms> (1,190)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (1,190)
Others

>  <Form> (1,190)
Free Base

>  <CAS> (1,190)
2490-97-3

>  <URL> (1,190)
http://www.selleckchem.com/products/aceglutamide.html

$$$$
Bithionol.cdx
csChFnd80/07292114262D

 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> (1,191)
1590

>  <Formula> (1,191)
C12H6Cl4O2S

>  <MolWeight> (1,191)
356.05184

>  <Cat> (1,191)
S4552

>  <Name> (1,191)
Bithionol

>  <Synonyms> (1,191)
Actamer

>  <Target> (1,191)
cAMP

>  <Form> (1,191)
Free Base

>  <CAS> (1,191)
97-18-7

>  <URL> (1,191)
http://www.selleckchem.com/products/bithionol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/07292114262D

  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> (1,192)
1592

>  <Formula> (1,192)
CH7ClN4

>  <MolWeight> (1,192)
110.54608

>  <Cat> (1,192)
S4548

>  <Name> (1,192)
Aminoguanidine (hydrochloride)

>  <Synonyms> (1,192)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,192)
Others

>  <Form> (1,192)
hydrochloride

>  <CAS> (1,192)
1937-19-5

>  <URL> (1,192)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/07292114262D

 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> (1,193)
1593

>  <Formula> (1,193)
C16H29N3O8

>  <MolWeight> (1,193)
391.41676

>  <Cat> (1,193)
S4564

>  <Name> (1,193)
Diethylcarbamazine (citrate)

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
Antifection

>  <Form> (1,193)
Free Base

>  <CAS> (1,193)
1642-54-2

>  <URL> (1,193)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Danthron.cdx
csChFnd80/07292114262D

 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> (1,194)
1594

>  <Formula> (1,194)
C14H8O4

>  <MolWeight> (1,194)
240.21092

>  <Cat> (1,194)
S4561

>  <Name> (1,194)
Danthron

>  <Synonyms> (1,194)
chrysazin, Antrapurol

>  <Target> (1,194)
Others

>  <Form> (1,194)
Free Base

>  <CAS> (1,194)
117-10-2

>  <URL> (1,194)
http://www.selleckchem.com/products/danthron.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/07292114262D

 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> (1,195)
1597

>  <Formula> (1,195)
C16H14F2N3NaO4S

>  <MolWeight> (1,195)
405.3516364

>  <Cat> (1,195)
S4538

>  <Name> (1,195)
Pantoprazole sodium

>  <Synonyms> (1,195)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,195)
Proton Pump

>  <Form> (1,195)
Free Base

>  <CAS> (1,195)
138786-67-1

>  <URL> (1,195)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/07292114262D

 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> (1,196)
1598

>  <Formula> (1,196)
C7H6O3

>  <MolWeight> (1,196)
138.12074

>  <Cat> (1,196)
S4539

>  <Name> (1,196)
Salicylic acid

>  <Synonyms> (1,196)
2-Hydroxybenzoic acid

>  <Target> (1,196)
COX

>  <Form> (1,196)
Free Base

>  <CAS> (1,196)
69-72-7

>  <URL> (1,196)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/07292114262D

 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> (1,197)
1599

>  <Formula> (1,197)
C16H18ClN3S

>  <MolWeight> (1,197)
319.85222

>  <Cat> (1,197)
S4535

>  <Name> (1,197)
Methylene Blue

>  <Synonyms> (1,197)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,197)
Others

>  <Form> (1,197)
Free Base

>  <CAS> (1,197)
61-73-4

>  <URL> (1,197)
http://www.selleckchem.com/products/methylene-blue.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/07292114262D

 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> (1,198)
1602

>  <Formula> (1,198)
C12H18O2

>  <MolWeight> (1,198)
194.27012

>  <Cat> (1,198)
S4571

>  <Name> (1,198)
Hexylresorcinol

>  <Synonyms> (1,198)
4-Hexylresorcinol

>  <Target> (1,198)
Tyrosinase

>  <Form> (1,198)
Free Base

>  <CAS> (1,198)
136-77-6

>  <URL> (1,198)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$

csChFnd80/07292114262D

 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> (1,199)
1603

>  <Formula> (1,199)
C22H28Cl2F3N3OS

>  <MolWeight> (1,199)
510.4434296

>  <Cat> (1,199)
S4569

>  <Name> (1,199)
Fluphenazine (dihydrochloride)

>  <Synonyms> (1,199)
Prolixin

>  <Target> (1,199)
Dopamine Receptor

>  <Form> (1,199)
dihydrochloride

>  <CAS> (1,199)
146-56-5

>  <URL> (1,199)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/07292114262D

 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
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  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  4  6  1  0  0  0  0
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  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> (1,200)
1610

>  <Formula> (1,200)
C10H16O

>  <MolWeight> (1,200)
152.23344

>  <Cat> (1,200)
S4516

>  <Name> (1,200)
(+)-Camphor

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
TRPV

>  <Form> (1,200)
Free Base

>  <CAS> (1,200)
464-49-3

>  <URL> (1,200)
http://www.selleckchem.com/products/camphor.html

$$$$
S4594 Cephalothin.cdx
csChFnd80/07292114262D

 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
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    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> (1,201)
1611

>  <Formula> (1,201)
C16H15N2NaO6S2

>  <MolWeight> (1,201)
418.41987

>  <Cat> (1,201)
S4594

>  <Name> (1,201)
Cephalothin

>  <Synonyms> (1,201)
Cefalotin

>  <Target> (1,201)
Antifection

>  <Form> (1,201)
Free Base

>  <CAS> (1,201)
58-71-9

>  <URL> (1,201)
http://www.selleckchem.com/products/cephalothin.html

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/07292114262D

 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> (1,202)
1612

>  <Formula> (1,202)
C23H29ClO4

>  <MolWeight> (1,202)
404.92696

>  <Cat> (1,202)
S4593

>  <Name> (1,202)
Chlormadinone acetate

>  <Synonyms> (1,202)
Gestafortin

>  <Target> (1,202)
Estrogen/progestogen

>  <Form> (1,202)
Free Base

>  <CAS> (1,202)
302-22-7

>  <URL> (1,202)
http://www.selleckchem.com/products/chlormadinone-acetate.html

$$$$
Xylitol.cdx
csChFnd80/07292114262D

 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> (1,203)
1614

>  <Formula> (1,203)
C5H12O5

>  <MolWeight> (1,203)
152.14578

>  <Cat> (1,203)
S4546

>  <Name> (1,203)
Xylitol

>  <Synonyms> (1,203)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (1,203)
Others

>  <Form> (1,203)
Free Base

>  <CAS> (1,203)
87-99-0

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

$$$$
Urethane.cdx
csChFnd80/07292114262D

  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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,204)
1615

>  <Formula> (1,204)
C3H7NO2

>  <MolWeight> (1,204)
89.09318

>  <Cat> (1,204)
S4544

>  <Name> (1,204)
Urethane

>  <Synonyms> (1,204)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,204)
Others

>  <Form> (1,204)
Free Base

>  <CAS> (1,204)
51-79-6

>  <URL> (1,204)
http://www.selleckchem.com/products/urethane.html

$$$$
S4596 Cefixime.cdx
csChFnd80/07292114262D

 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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    5.2992    7.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 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> (1,205)
1617

>  <Formula> (1,205)
C16H15N5O7S2

>  <MolWeight> (1,205)
453.4496

>  <Cat> (1,205)
S4596

>  <Name> (1,205)
Cefixime

>  <Synonyms> (1,205)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,205)
Antifection

>  <Form> (1,205)
Free Base

>  <CAS> (1,205)
79350-37-1

>  <URL> (1,205)
http://www.selleckchem.com/products/cefixime.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/07292114262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6425    3.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462    2.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4506    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    2.0362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    1.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460    1.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6351    6.2405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3643    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.4357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044    2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169    0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    3.5420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    5.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5878    2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976    0.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    6.2429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,206)
1618

>  <Formula> (1,206)
C14H13N8NaO4S3

>  <MolWeight> (1,206)
476.48899

>  <Cat> (1,206)
S4595

>  <Name> (1,206)
Cefazolin Sodium

>  <Synonyms> (1,206)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,206)
Antifection

>  <Form> (1,206)
Sodium Salt

>  <CAS> (1,206)
27164-46-1

>  <URL> (1,206)
http://www.selleckchem.com/products/cefazolin-sodium.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/07292114262D

 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> (1,207)
1619

>  <Formula> (1,207)
C9H6N2O3

>  <MolWeight> (1,207)
190.15554

>  <Cat> (1,207)
S4591

>  <Name> (1,207)
Nitroxoline

>  <Synonyms> (1,207)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (1,207)
Topoisomerase

>  <Form> (1,207)
Free Base

>  <CAS> (1,207)
4008-48-4

>  <URL> (1,207)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4587 Dithranol.cdx
csChFnd80/07292114262D

 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> (1,208)
1620

>  <Formula> (1,208)
C6H10N4

>  <MolWeight> (1,208)
138.1704

>  <Cat> (1,208)
S4587

>  <Name> (1,208)
Pentylenetetrazol

>  <Synonyms> (1,208)
	Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (1,208)
GABA Receptor

>  <Form> (1,208)
Free Base

>  <CAS> (1,208)
54-95-5

>  <URL> (1,208)
http://www.selleckchem.com/products/pentylenetetrazol.html

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/07292114262D

 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> (1,209)
1622

>  <Formula> (1,209)
C13H13N3O5S2

>  <MolWeight> (1,209)
355.38942

>  <Cat> (1,209)
S4585

>  <Name> (1,209)
Succinylsulfathiazole

>  <Synonyms> (1,209)
Succinylsulphathiazole

>  <Target> (1,209)
Antifection

>  <Form> (1,209)
Free Base

>  <CAS> (1,209)
116-43-8

>  <URL> (1,209)
http://www.selleckchem.com/products/succinylsulfathiazole.html

$$$$
S4583 Butamben.cdx
csChFnd80/07292114262D

 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> (1,210)
1624

>  <Formula> (1,210)
C11H15NO2

>  <MolWeight> (1,210)
193.2423

>  <Cat> (1,210)
S4583

>  <Name> (1,210)
Butamben

>  <Synonyms> (1,210)
Butyl 4-aminobenzoate

>  <Target> (1,210)
Others

>  <Form> (1,210)
Free Base

>  <CAS> (1,210)
94-25-7

>  <URL> (1,210)
http://www.selleckchem.com/products/butamben.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/07292114262D

 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> (1,211)
1626

>  <Formula> (1,211)
C13H12N2O3S

>  <MolWeight> (1,211)
276.31098

>  <Cat> (1,211)
S4576

>  <Name> (1,211)
Sulfabenzamide

>  <Synonyms> (1,211)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,211)
Antifection

>  <Form> (1,211)
Free Base

>  <CAS> (1,211)
127-71-9

>  <URL> (1,211)
http://www.selleckchem.com/products/sulfabenzamide.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/07292114262D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8175    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    2.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    0.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    3.1559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,212)
1628

>  <Formula> (1,212)
C20H27ClN2O4

>  <MolWeight> (1,212)
394.89238

>  <Cat> (1,212)
S4619

>  <Name> (1,212)
Itopride hydrochloride

>  <Synonyms> (1,212)
Ganaton, HSR803

>  <Target> (1,212)
AChR

>  <Form> (1,212)
hydrochloride

>  <CAS> (1,212)
122892-31-3

>  <URL> (1,212)
http://www.selleckchem.com/products/itopride-hydrochloride.html

$$$$

csChFnd80/07292114262D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,213)
1630

>  <Formula> (1,213)
C20H28Cl3N3O3

>  <MolWeight> (1,213)
464.81362

>  <Cat> (1,213)
S4589

>  <Name> (1,213)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (1,213)
N/A

>  <Target> (1,213)
Transferase,Histone

>  <Form> (1,213)
dihydrochloride dihydrate

>  <CAS> (1,213)
6398-98-7

>  <URL> (1,213)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/07292114262D

 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> (1,214)
1631

>  <Formula> (1,214)
C19H21N3O

>  <MolWeight> (1,214)
307.38954

>  <Cat> (1,214)
S4625

>  <Name> (1,214)
Alcaftadine

>  <Synonyms> (1,214)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (1,214)
Histamine Receptor

>  <Form> (1,214)
Free Base

>  <CAS> (1,214)
147084-10-4

>  <URL> (1,214)
http://www.selleckchem.com/products/alcaftadine.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/07292114262D

 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> (1,215)
1633

>  <Formula> (1,215)
C8H7ClN2O2S

>  <MolWeight> (1,215)
230.67138

>  <Cat> (1,215)
S4630

>  <Name> (1,215)
Diazoxide

>  <Synonyms> (1,215)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,215)
Potassium Channel

>  <Form> (1,215)
Free Base

>  <CAS> (1,215)
364-98-7

>  <URL> (1,215)
http://www.selleckchem.com/products/diazoxide.html

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/07292114262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.0003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.0060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    7.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955    2.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3085    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,216)
1634

>  <Formula> (1,216)
C23H21ClO3

>  <MolWeight> (1,216)
380.86404

>  <Cat> (1,216)
S4629

>  <Name> (1,216)
Chlorotrianisene

>  <Synonyms> (1,216)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,216)
Estrogen/progestogen Receptor

>  <Form> (1,216)
Free Base

>  <CAS> (1,216)
569-57-3

>  <URL> (1,216)
http://www.selleckchem.com/products/chlorotrianisene.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/07292114262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,217)
1635

>  <Formula> (1,217)
C23H20N2O3S

>  <MolWeight> (1,217)
404.4815

>  <Cat> (1,217)
S4628

>  <Name> (1,217)
(+/-)-Sulfinpyrazone

>  <Synonyms> (1,217)
G-28315, NSC 75925

>  <Target> (1,217)
COX

>  <Form> (1,217)
Free Base

>  <CAS> (1,217)
57-96-5

>  <URL> (1,217)
http://www.selleckchem.com/products/sulfinpyrazone.html

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (1,218)
1638

>  <Formula> (1,218)
C25H27N3O2S

>  <MolWeight> (1,218)
433.56578

>  <Cat> (1,218)
S4639

>  <Name> (1,218)
Brexpiprazole

>  <Synonyms> (1,218)
OPC-34712, OPC 34712, OPC34712

>  <Target> (1,218)
Dopamine Receptor

>  <Form> (1,218)
Free Base

>  <CAS> (1,218)
913611-97-9

>  <URL> (1,218)
http://www.selleckchem.com/products/brexpiprazole.html

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/07292114262D

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A   23
?1.5H2O?
M  END
>  <Mol_ID> (1,219)
1640

>  <Formula> (1,219)
C21H22ClNR

>  <MolWeight> (1,219)
323.85908

>  <Cat> (1,219)
S4635

>  <Name> (1,219)
Cyproheptadine hydrochloride

>  <Synonyms> (1,219)
Periactin hydrochloride, Peritol

>  <Target> (1,219)
5-HT Receptor

>  <Form> (1,219)
Hydrochloride Sesquihydrate

>  <CAS> (1,219)
41354-29-4

>  <URL> (1,219)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/07292114262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,220)
1642

>  <Formula> (1,220)
C16H13N3O3

>  <MolWeight> (1,220)
295.29272

>  <Cat> (1,220)
S4610

>  <Name> (1,220)
Mebendazole

>  <Synonyms> (1,220)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,220)
Antifection

>  <Form> (1,220)
Free Base

>  <CAS> (1,220)
31431-39-7

>  <URL> (1,220)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/07292114262D

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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  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 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 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (1,221)
1643

>  <Formula> (1,221)
C18H20FN3O4R

>  <MolWeight> (1,221)
361.3675032

>  <Cat> (1,221)
S4604

>  <Name> (1,221)
Levofloxacin hydrate

>  <Synonyms> (1,221)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (1,221)
Topoisomerase

>  <Form> (1,221)
hydrate

>  <CAS> (1,221)
138199-71-0

>  <URL> (1,221)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/07292114262D

 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
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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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  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> (1,222)
1644

>  <Formula> (1,222)
C7H6O5

>  <MolWeight> (1,222)
170.11954

>  <Cat> (1,222)
S4603

>  <Name> (1,222)
Gallic acid

>  <Synonyms> (1,222)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,222)
ROS

>  <Form> (1,222)
Free Base

>  <CAS> (1,222)
149-91-7

>  <URL> (1,222)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/07292114262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
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 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,223)
1645

>  <Formula> (1,223)
C13H8F2O3

>  <MolWeight> (1,223)
250.1976264

>  <Cat> (1,223)
S4609

>  <Name> (1,223)
Diflunisal

>  <Synonyms> (1,223)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,223)
COX

>  <Form> (1,223)
Free Base

>  <CAS> (1,223)
22494-42-4

>  <URL> (1,223)
http://www.selleckchem.com/products/diflunisal.html

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/07292114262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.1582    3.3601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1582    4.7831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4956    2.9399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5003    5.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    4.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3017    1.3276    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2901    2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1582    1.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.1809    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 14  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
1647

>  <Formula> (1,224)
C6H9NO6

>  <MolWeight> (1,224)
191.13876

>  <Cat> (1,224)
S4633

>  <Name> (1,224)
Isosorbide Mononitrate

>  <Synonyms> (1,224)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (1,224)
Others

>  <Form> (1,224)
Free Base

>  <CAS> (1,224)
16051-77-7

>  <URL> (1,224)
http://www.selleckchem.com/products/isosorbide-mononitrate.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/07292114262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    5.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328    8.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7276    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6060    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2031    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
  9  1  1  0  0  0  0
 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
  8  2  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  2  0  0  0  0
 13  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 12 17  1  0  0  0  0
 18 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 18 15  1  0  0  0  0
 17 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,225)
1648

>  <Formula> (1,225)
C19H18N2O4S

>  <MolWeight> (1,225)
370.42222

>  <Cat> (1,225)
S4656

>  <Name> (1,225)
Parecoxib

>  <Synonyms> (1,225)
SC-69124, Valus-P, Vorth-P

>  <Target> (1,225)
COX

>  <Form> (1,225)
Free Base

>  <CAS> (1,225)
198470-84-7

>  <URL> (1,225)
http://www.selleckchem.com/products/parecoxib.html

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/07292114262D

 69 74  0  0  0  0  0  0  0  0999 V2000
   10.1848   15.2973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1848   13.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   15.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   15.9973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848   15.2973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7848   13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949   16.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949   12.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   11.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346   13.8973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2470   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3934   11.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7628   11.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4628   12.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5260   13.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6097   11.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1848   16.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1673   18.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0123   17.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0785    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0785    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2637    5.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8661    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5034    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7158    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8622    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9316    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,226)
1650

>  <Formula> (1,226)
C32H35ClN18O10S6

>  <MolWeight> (1,226)
1059.5779

>  <Cat> (1,226)
S4647

>  <Name> (1,226)
Cefmenoxime hydrochloride

>  <Synonyms> (1,226)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,226)
Antifection

>  <Form> (1,226)
hydrochloride

>  <CAS> (1,226)
75738-58-8

>  <URL> (1,226)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,227)
1653

>  <Formula> (1,227)
C14H16N2

>  <MolWeight> (1,227)
212.29024

>  <Cat> (1,227)
S4650

>  <Name> (1,227)
Atipamezole

>  <Synonyms> (1,227)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (1,227)
Adrenergic Receptor

>  <Form> (1,227)
Free Base

>  <CAS> (1,227)
104054-27-5

>  <URL> (1,227)
http://www.selleckchem.com/products/atipamezole.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/07292114262D

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   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
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  3  4  1  0  0  0  0
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  2  6  2  0  0  0  0
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  5  7  1  1  0  0  0
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  3  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,228)
1656

>  <Formula> (1,228)
C17H16FN6O6P

>  <MolWeight> (1,228)
450.3177042

>  <Cat> (1,228)
S4641

>  <Name> (1,228)
Tedizolid Phosphate

>  <Synonyms> (1,228)
TR-701FA

>  <Target> (1,228)
Antifection

>  <Form> (1,228)
Free Base

>  <CAS> (1,228)
856867-55-5

>  <URL> (1,228)
http://www.selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/07292114262D

  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
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,229)
1658

>  <Formula> (1,229)
C2H5NO2

>  <MolWeight> (1,229)
75.0666

>  <Cat> (1,229)
S4602

>  <Name> (1,229)
Acetohydroxamic acid

>  <Synonyms> (1,229)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat

>  <Target> (1,229)
Antifection

>  <Form> (1,229)
Free Base

>  <CAS> (1,229)
546-88-3

>  <URL> (1,229)
http://www.selleckchem.com/products/acetohydroxamic-acid.html

$$$$
Triclosan.cdx
csChFnd80/07292114262D

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    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
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 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,230)
1659

>  <Formula> (1,230)
C12H7Cl3O2

>  <MolWeight> (1,230)
289.54178

>  <Cat> (1,230)
S4541

>  <Name> (1,230)
Triclosan

>  <Synonyms> (1,230)
Irgasan, Cloxifenolum

>  <Target> (1,230)
Antifection

>  <Form> (1,230)
Free Base

>  <CAS> (1,230)
3380-34-5

>  <URL> (1,230)
http://www.selleckchem.com/products/triclosan.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/07292114262D

 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
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    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
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  2  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
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,231)
1661

>  <Formula> (1,231)
C9H16O4

>  <MolWeight> (1,231)
188.22094

>  <Cat> (1,231)
S4550

>  <Name> (1,231)
Azelaic acid

>  <Synonyms> (1,231)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,231)
Antifection

>  <Form> (1,231)
Free Base

>  <CAS> (1,231)
123-99-9

>  <URL> (1,231)
http://www.selleckchem.com/products/azelaic-acid.html

$$$$
S4679 Terazosin.cdx
csChFnd80/07292114262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
   13.4645    6.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    3.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.7931    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  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> (1,232)
1663

>  <Formula> (1,232)
C19H26ClN5O4

>  <MolWeight> (1,232)
423.89384

>  <Cat> (1,232)
S4679

>  <Name> (1,232)
Terazosin HCl 

>  <Synonyms> (1,232)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (1,232)
Adrenergic Receptor

>  <Form> (1,232)
hydrochloride

>  <CAS> (1,232)
63074-08-8

>  <URL> (1,232)
http://www.selleckchem.com/products/terazosin.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/07292114262D

 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> (1,233)
1666

>  <Formula> (1,233)
C9H10Cl3N3O

>  <MolWeight> (1,233)
282.5542

>  <Cat> (1,233)
S4693

>  <Name> (1,233)
Guanfacine Hydrochloride

>  <Synonyms> (1,233)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (1,233)
5-HT Receptor

>  <Form> (1,233)
hydrochloride

>  <CAS> (1,233)
29110-48-3

>  <URL> (1,233)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

$$$$

csChFnd80/07292114262D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
1668

>  <Formula> (1,234)
C20H29N2NaO11S

>  <MolWeight> (1,234)
528.50583

>  <Cat> (1,234)
S4666

>  <Name> (1,234)
Sivelestat sodium tetrahydrate

>  <Synonyms> (1,234)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,234)
Serine Protease

>  <Form> (1,234)
Sodium salt tetrahydrate

>  <CAS> (1,234)
201677-61-4

>  <URL> (1,234)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/07292114262D

 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
    1.5492    3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5658    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    4.9961    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
1671

>  <Formula> (1,235)
C19H28BrNO3

>  <MolWeight> (1,235)
398.33452

>  <Cat> (1,235)
S4660

>  <Name> (1,235)
Glycopyrrolate

>  <Synonyms> (1,235)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (1,235)
AChR

>  <Form> (1,235)
bromide

>  <CAS> (1,235)
596-51-0

>  <URL> (1,235)
http://www.selleckchem.com/products/glycopyrrolate.html

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/07292114262D

 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
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    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
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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M  END
>  <Mol_ID> (1,236)
1672

>  <Formula> (1,236)
C20H26N2O2

>  <MolWeight> (1,236)
326.43264

>  <Cat> (1,236)
S4658

>  <Name> (1,236)
Hydroquinidine

>  <Synonyms> (1,236)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,236)
Others

>  <Form> (1,236)
Free Base

>  <CAS> (1,236)
1435-55-8

>  <URL> (1,236)
http://www.selleckchem.com/products/hydroquinidine.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/07292114262D

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    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  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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 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,237)
1674

>  <Formula> (1,237)
C18H15ClN2O2S

>  <MolWeight> (1,237)
358.8419

>  <Cat> (1,237)
S4651

>  <Name> (1,237)
Etoricoxib

>  <Synonyms> (1,237)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,237)
COX

>  <Form> (1,237)
Free  Base

>  <CAS> (1,237)
202409-33-4

>  <URL> (1,237)
http://www.selleckchem.com/products/etoricoxib.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/07292114262D

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  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
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 22 27  1  0  0  0  0
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M  END
>  <Mol_ID> (1,238)
1676

>  <Formula> (1,238)
C32H44O7

>  <MolWeight> (1,238)
540.68756

>  <Cat> (1,238)
S4646

>  <Name> (1,238)
Ciclesonide

>  <Synonyms> (1,238)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,238)
Others

>  <Form> (1,238)
Free Base

>  <CAS> (1,238)
126544-47-6

>  <URL> (1,238)
http://www.selleckchem.com/products/ciclesonide.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/07292114262D

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    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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M  END
>  <Mol_ID> (1,239)
1679

>  <Formula> (1,239)
C15H18O3

>  <MolWeight> (1,239)
246.30162

>  <Cat> (1,239)
S4682

>  <Name> (1,239)
Loxoprofen

>  <Synonyms> (1,239)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,239)
COX

>  <Form> (1,239)
Free Base

>  <CAS> (1,239)
68767-14-6

>  <URL> (1,239)
http://www.selleckchem.com/products/loxoprofen.html

$$$$
S4680 Protirelin.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,240)
1680

>  <Formula> (1,240)
C16H22N6O4

>  <MolWeight> (1,240)
362.38368

>  <Cat> (1,240)
S4680

>  <Name> (1,240)
Protirelin

>  <Synonyms> (1,240)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (1,240)
Others

>  <Form> (1,240)
Free Base

>  <CAS> (1,240)
24305-27-9

>  <URL> (1,240)
http://www.selleckchem.com/products/protirelin.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/07292114262D

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    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
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,241)
1681

>  <Formula> (1,241)
C18H20N3NaO3S

>  <MolWeight> (1,241)
381.42447

>  <Cat> (1,241)
S4665

>  <Name> (1,241)
Rebeprazole sodium

>  <Synonyms> (1,241)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,241)
Proton Pump

>  <Form> (1,241)
sodium salt

>  <CAS> (1,241)
117976-90-6

>  <URL> (1,241)
http://www.selleckchem.com/products/rebeprazole-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/07292114262D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,242)
1683

>  <Formula> (1,242)
C9H5ClINO

>  <MolWeight> (1,242)
305.49957

>  <Cat> (1,242)
S4601

>  <Name> (1,242)
Clioquinol

>  <Synonyms> (1,242)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (1,242)
Antifection

>  <Form> (1,242)
Free Base

>  <CAS> (1,242)
130-26-7

>  <URL> (1,242)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/07292114262D

 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
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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    1.2124    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.6495    2.4512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,243)
1684

>  <Formula> (1,243)
C14H9ClF3NO2

>  <MolWeight> (1,243)
315.6749696

>  <Cat> (1,243)
S4685

>  <Name> (1,243)
Efavirenz

>  <Synonyms> (1,243)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,243)
Reverse Transcriptase

>  <Form> (1,243)
Free Base

>  <CAS> (1,243)
154598-52-4

>  <URL> (1,243)
http://www.selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/07292114262D

 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> (1,244)
1685

>  <Formula> (1,244)
C20H23ClN2O5

>  <MolWeight> (1,244)
406.86002

>  <Cat> (1,244)
S4696

>  <Name> (1,244)
arbinoxaMine Maleate

>  <Synonyms> (1,244)
N/A

>  <Target> (1,244)
Histamine Receptor

>  <Form> (1,244)
maleate

>  <CAS> (1,244)
3505-38-2

>  <URL> (1,244)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/07292114262D

 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> (1,245)
1686

>  <Formula> (1,245)
C9H12ClNO2

>  <MolWeight> (1,245)
201.65008

>  <Cat> (1,245)
S4669

>  <Name> (1,245)
Benzocaine hydrochloride

>  <Synonyms> (1,245)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,245)
Sodium Channel

>  <Form> (1,245)
hydrochloride

>  <CAS> (1,245)
23239-88-5

>  <URL> (1,245)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/07292114262D

 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> (1,246)
1688

>  <Formula> (1,246)
C14H23ClN2O

>  <MolWeight> (1,246)
270.79822

>  <Cat> (1,246)
S4667

>  <Name> (1,246)
Lidocaine hydrochloride

>  <Synonyms> (1,246)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,246)
Others

>  <Form> (1,246)
hydrochloride

>  <CAS> (1,246)
73-78-9

>  <URL> (1,246)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
Atazanavir.cdx
csChFnd80/07292114262D

 51 53  0  0  0  0  0  0  0  0999 V2000
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C38H52N6O7

>  <MolWeight> (1,247)
704.85548

>  <Cat> (1,247)
S4662

>  <Name> (1,247)
Atazanavir

>  <Synonyms> (1,247)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,247)
HIV Protease

>  <Form> (1,247)
Free Base

>  <CAS> (1,247)
198904-31-3

>  <URL> (1,247)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,248)
1694

>  <Formula> (1,248)
C32H43N5O4

>  <MolWeight> (1,248)
561.71492

>  <Cat> (1,248)
S2754

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AT-406

>  <Synonyms> (1,248)
N/A

>  <Target> (1,248)
IAP

>  <Form> (1,248)
Free Base

>  <CAS> (1,248)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (1,248)
http://www.selleckchem.com/products/at-406.html

$$$$
S4673 Etonogestrel.cdx
csChFnd80/07292114262D

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>  <Formula> (1,249)
C22H28O2

>  <MolWeight> (1,249)
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>  <Cat> (1,249)
S4673

>  <Name> (1,249)
Etonogestrel

>  <Synonyms> (1,249)
Implanon, Nexplanon, 3-Oxodesogestrel, 3-keto-Desogestrel

>  <Target> (1,249)
Estrogen/progestogen Receptor

>  <Form> (1,249)
Free Base

>  <CAS> (1,249)
54048-10-1

>  <URL> (1,249)
http://www.selleckchem.com/products/etonogestrel.html

$$$$
S4686 Escin.cdx
csChFnd80/07292114262D

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Escin

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6805-41-0

>  <URL> (1,250)
http://www.selleckchem.com/products/escin.html

$$$$
TH-302.cdx
csChFnd80/07292114262D

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P450

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free base

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918633-87-1

>  <URL> (1,251)
http://www.selleckchem.com/products/th-302.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/07292114262D

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Calcium Channel

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298-57-7

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$$$$
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  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,253)
1701

>  <Formula> (1,253)
C9H6O4

>  <MolWeight> (1,253)
178.14154

>  <Cat> (1,253)
S4711

>  <Name> (1,253)
Esculetin

>  <Synonyms> (1,253)
Cichorigenin|Aesculetin

>  <Target> (1,253)
Others

>  <Form> (1,253)
Free Base

>  <CAS> (1,253)
305-01-1

>  <URL> (1,253)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/07292114262D

 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> (1,254)
1702

>  <Formula> (1,254)
C10H7NO3

>  <MolWeight> (1,254)
189.16748

>  <Cat> (1,254)
S4719

>  <Name> (1,254)
Kynurenic acid

>  <Synonyms> (1,254)
Quinurenic acid|Kynurenate

>  <Target> (1,254)
Others

>  <Form> (1,254)
Free Base

>  <CAS> (1,254)
492-27-3

>  <URL> (1,254)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/07292114262D

 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> (1,255)
1703

>  <Formula> (1,255)
C17H14N2

>  <MolWeight> (1,255)
246.30646

>  <Cat> (1,255)
S4728

>  <Name> (1,255)
3,3'-Diindolylmethane

>  <Synonyms> (1,255)
DIM

>  <Target> (1,255)
Others

>  <Form> (1,255)
Free Base

>  <CAS> (1,255)
24962

>  <URL> (1,255)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4717 Isatin.cdx
csChFnd80/07292114262D

 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> (1,256)
1704

>  <Formula> (1,256)
C8H5NO2

>  <MolWeight> (1,256)
147.1308

>  <Cat> (1,256)
S4717

>  <Name> (1,256)
Isatin

>  <Synonyms> (1,256)
2,3-Indolinedione

>  <Target> (1,256)
MAO

>  <Form> (1,256)
Free Base

>  <CAS> (1,256)
91-56-5

>  <URL> (1,256)
http://www.selleckchem.com/products/isatin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/07292114262D

  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> (1,257)
1705

>  <Formula> (1,257)
C7H7NO

>  <MolWeight> (1,257)
121.13658

>  <Cat> (1,257)
S4715

>  <Name> (1,257)
Benzamide

>  <Synonyms> (1,257)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (1,257)
Others

>  <Form> (1,257)
Free Base

>  <CAS> (1,257)
55-21-0

>  <URL> (1,257)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/07292114262D

 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> (1,258)
1706

>  <Formula> (1,258)
C18H37NO2

>  <MolWeight> (1,258)
299.49188

>  <Cat> (1,258)
S4708

>  <Name> (1,258)
Palmitoylethanolamide

>  <Synonyms> (1,258)
Palmidrol|N-palmitoylethanolamine

>  <Target> (1,258)
PPAR

>  <Form> (1,258)
Free Base

>  <CAS> (1,258)
544-31-0

>  <URL> (1,258)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/07292114262D

 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> (1,259)
1707

>  <Formula> (1,259)
C7H16INO2

>  <MolWeight> (1,259)
273.11191

>  <Cat> (1,259)
S4718

>  <Name> (1,259)
Acetylcholine iodide

>  <Synonyms> (1,259)
Acetylcolina

>  <Target> (1,259)
Others

>  <Form> (1,259)
iodide salt

>  <CAS> (1,259)
2260-50-6

>  <URL> (1,259)
http://www.selleckchem.com/products/acetylcholine-iodide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/07292114262D

 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> (1,260)
1708

>  <Formula> (1,260)
C10H20O

>  <MolWeight> (1,260)
156.2652

>  <Cat> (1,260)
S4714

>  <Name> (1,260)
(-)-Menthol

>  <Synonyms> (1,260)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (1,260)
Others

>  <Form> (1,260)
Free Base

>  <CAS> (1,260)
2216-51-5

>  <URL> (1,260)
http://www.selleckchem.com/products/-menthol.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/07292114262D

 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> (1,261)
1711

>  <Formula> (1,261)
C6H7NO2S

>  <MolWeight> (1,261)
157.19028

>  <Cat> (1,261)
S4725

>  <Name> (1,261)
Benzenesulfonamide

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
Carbonic Anhydrase

>  <Form> (1,261)
Free Base

>  <CAS> (1,261)
36070

>  <URL> (1,261)
http://www.selleckchem.com/products/benzenesulfonamide.html

$$$$
Pantoprazole.cdx
csChFnd80/07292114262D

 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> (1,262)
1712

>  <Formula> (1,262)
C16H15F2N3O4S

>  <MolWeight> (1,262)
383.3698064

>  <Cat> (1,262)
S2105

>  <Name> (1,262)
Pantoprazole (Protonix)

>  <Synonyms> (1,262)
N/A

>  <Target> (1,262)
Proton Pump

>  <Form> (1,262)
Free Base

>  <CAS> (1,262)
102625-70-7

>  <URL> (1,262)
http://www.selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/07292114262D

 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> (1,263)
1713

>  <Formula> (1,263)
C6H12O5

>  <MolWeight> (1,263)
164.15648

>  <Cat> (1,263)
S4701

>  <Name> (1,263)
2-Deoxy-D-glucose

>  <Synonyms> (1,263)
2-deoxyglucose, NSC 15193

>  <Target> (1,263)
Others

>  <Form> (1,263)
Free Base

>  <CAS> (1,263)
154-17-6

>  <URL> (1,263)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/07292114262D

 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> (1,264)
1715

>  <Formula> (1,264)
C15H14O6

>  <MolWeight> (1,264)
290.26806

>  <Cat> (1,264)
S4723

>  <Name> (1,264)
(-)Epicatechin

>  <Synonyms> (1,264)
L-Epicatechin, (-)-Epicatechol

>  <Target> (1,264)
Others

>  <Form> (1,264)
Free Base

>  <CAS> (1,264)
490-46-0

>  <URL> (1,264)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/07292114262D

 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
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 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> (1,265)
1716

>  <Formula> (1,265)
C21H26ClN3OS

>  <MolWeight> (1,265)
403.96864

>  <Cat> (1,265)
S4731

>  <Name> (1,265)
Perphenazine

>  <Synonyms> (1,265)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (1,265)
Dopamine Receptor

>  <Form> (1,265)
Free Base

>  <CAS> (1,265)
58-39-9

>  <URL> (1,265)
http://www.selleckchem.com/products/perphenazine.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/07292114262D

 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> (1,266)
1718

>  <Formula> (1,266)
C12H16ClN

>  <MolWeight> (1,266)
209.71514

>  <Cat> (1,266)
S4732

>  <Name> (1,266)
MPTP hydrochloride

>  <Synonyms> (1,266)
N/A

>  <Target> (1,266)
Dopamine Receptor

>  <Form> (1,266)
hydrochloride

>  <CAS> (1,266)
23007-85-4

>  <URL> (1,266)
http://www.selleckchem.com/products/mptp-hydrochloride.html

$$$$
MK4827.cdx
csChFnd80/07292114262D

 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> (1,267)
1719

>  <Formula> (1,267)
C19H20N4O

>  <MolWeight> (1,267)
320.3883

>  <Cat> (1,267)
S2741

>  <Name> (1,267)
MK-4827(Niraparib)

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
PARP

>  <Form> (1,267)
Free Base

>  <CAS> (1,267)
1038915-60-4

>  <URL> (1,267)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,268)
1720

>  <Formula> (1,268)
C36H30O16

>  <MolWeight> (1,268)
718.6138

>  <Cat> (1,268)
S4735

>  <Name> (1,268)
Salvianolic acid B

>  <Synonyms> (1,268)
Lithospermate B

>  <Target> (1,268)
Others

>  <Form> (1,268)
Free Base

>  <CAS> (1,268)
121521-90-2

>  <URL> (1,268)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4736 Trapidil.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,269)
1724

>  <Formula> (1,269)
C10H15N5

>  <MolWeight> (1,269)
205.2596

>  <Cat> (1,269)
S4736

>  <Name> (1,269)
Trapidil

>  <Synonyms> (1,269)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (1,269)
PDGFR

>  <Form> (1,269)
Free Base

>  <CAS> (1,269)
15421-84-8

>  <URL> (1,269)
http://www.selleckchem.com/products/trapidil.html

$$$$
S4747 Jervine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,270)
1725

>  <Formula> (1,270)
C27H39NO3

>  <MolWeight> (1,270)
425.60346

>  <Cat> (1,270)
S4747

>  <Name> (1,270)
Jervine

>  <Synonyms> (1,270)
11-Ketocyclopamine

>  <Target> (1,270)
Hedgehog/Smoothened

>  <Form> (1,270)
Free Base

>  <CAS> (1,270)
469-59-0

>  <URL> (1,270)
http://www.selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,271)
1726

>  <Formula> (1,271)
C30H52O3

>  <MolWeight> (1,271)
460.73208

>  <Cat> (1,271)
S4746

>  <Name> (1,271)
(20S)-Protopanaxadiol

>  <Synonyms> (1,271)
20-Epiprotopanaxadiol

>  <Target> (1,271)
Others

>  <Form> (1,271)
Free Base

>  <CAS> (1,271)
30636-90-9

>  <URL> (1,271)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4738 Arctiin.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,272)
1728

>  <Formula> (1,272)
C27H34O11

>  <MolWeight> (1,272)
534.55226

>  <Cat> (1,272)
S4738

>  <Name> (1,272)
Arctiin

>  <Synonyms> (1,272)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (1,272)
Others

>  <Form> (1,272)
Free Base

>  <CAS> (1,272)
20362-31-6

>  <URL> (1,272)
http://www.selleckchem.com/products/arctiin.html

$$$$
S4737 Psoralen.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,273)
1729

>  <Formula> (1,273)
C11H6O3

>  <MolWeight> (1,273)
186.16354

>  <Cat> (1,273)
S4737

>  <Name> (1,273)
Psoralen

>  <Synonyms> (1,273)
psoralene, Ficusin, Furocoumarin

>  <Target> (1,273)
DNA/RNA Synthesis

>  <Form> (1,273)
Free Base

>  <CAS> (1,273)
66-97-7

>  <URL> (1,273)
http://www.selleckchem.com/products/psoralen.html

$$$$
Genistin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,274)
1730

>  <Formula> (1,274)
C21H20O10

>  <MolWeight> (1,274)
432.3775

>  <Cat> (1,274)
S2301

>  <Name> (1,274)
Genistin (Genistoside)

>  <Synonyms> (1,274)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (1,274)
Others

>  <Form> (1,274)
Free Base

>  <CAS> (1,274)
529-59-9

>  <URL> (1,274)
http://www.selleckchem.com/products/Genistin(Genistoside).html

$$$$
S4743 Wogonin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,275)
1732

>  <Formula> (1,275)
C16H12O5

>  <MolWeight> (1,275)
284.26348

>  <Cat> (1,275)
S4743

>  <Name> (1,275)
Wogonin

>  <Synonyms> (1,275)
Vogonin

>  <Target> (1,275)
CDK

>  <Form> (1,275)
Free Base

>  <CAS> (1,275)
632-85-9

>  <URL> (1,275)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,276)
1733

>  <Formula> (1,276)
C8H11N2NaO4S

>  <MolWeight> (1,276)
254.23871

>  <Cat> (1,276)
S4750

>  <Name> (1,276)
Sulfacetamide Sodium salt hydrate

>  <Synonyms> (1,276)
N/A

>  <Target> (1,276)
Autophagy

>  <Form> (1,276)
sodium salt hyd

>  <CAS> (1,276)
6209-17-2

>  <URL> (1,276)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,277)
1735

>  <Formula> (1,277)
C18H24ClN3O3

>  <MolWeight> (1,277)
365.85446

>  <Cat> (1,277)
S4748

>  <Name> (1,277)
Ondansetron Hydrochloride Dihydrate

>  <Synonyms> (1,277)
N/A

>  <Target> (1,277)
5-HT Receptor

>  <Form> (1,277)
hydrochloride

>  <CAS> (1,277)
103639-04-9

>  <URL> (1,277)
http://www.selleckchem.com/products/ondansetron-hcl.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,278)
1738

>  <Formula> (1,278)
C20H28ClN3O6

>  <MolWeight> (1,278)
441.90582

>  <Cat> (1,278)
S2109

>  <Name> (1,278)
Imidapril HCl

>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
RAAS

>  <Form> (1,278)
Hydrochloride

>  <CAS> (1,278)
89396-94-1

>  <URL> (1,278)
http://www.selleckchem.com/products/imidapril-tanatril.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,279)
1740

>  <Formula> (1,279)
C28H30N2O8

>  <MolWeight> (1,279)
522.5464

>  <Cat> (1,279)
S3186

>  <Name> (1,279)
Azatadine dimaleate

>  <Synonyms> (1,279)
SCH10649

>  <Target> (1,279)
Histamine Receptor

>  <Form> (1,279)
Dimaleate

>  <CAS> (1,279)
3978-86-7

>  <URL> (1,279)
http://www.selleckchem.com/products/azatadine-dimaleate.html

$$$$
S1499 Cefaclor.cdx
csChFnd80/07292114262D

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    2.7046    6.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 10 12  2  0  0  0  0
  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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,280)
1741

>  <Formula> (1,280)
C15H16ClN3O5S

>  <MolWeight> (1,280)
385.82264

>  <Cat> (1,280)
S1499

>  <Name> (1,280)
Cefaclor

>  <Synonyms> (1,280)
Cefachlor, Cefaclorum

>  <Target> (1,280)
Antifection

>  <Form> (1,280)
monohydrate

>  <CAS> (1,280)
70356-03-5

>  <URL> (1,280)
http://www.selleckchem.com/products/Cefaclor-(Ceclor).html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/07292114262D

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   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
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 10 14  1  0  0  0  0
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 12 14  1  0  0  0  0
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 17 19  1  0  0  0  0
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  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
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 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> (1,281)
1742

>  <Formula> (1,281)
C30H44O7

>  <MolWeight> (1,281)
516.66616

>  <Cat> (1,281)
S4753

>  <Name> (1,281)
Ganoderic acid A

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
others

>  <Form> (1,281)
free base

>  <CAS> (1,281)
81907-62-2

>  <URL> (1,281)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/07292114262D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,282)
1743

>  <Formula> (1,282)
C10H12N2O4

>  <MolWeight> (1,282)
224.21328

>  <Cat> (1,282)
S1398

>  <Name> (1,282)
Stavudine

>  <Synonyms> (1,282)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (1,282)
Reverse Transcriptase

>  <Form> (1,282)
free base

>  <CAS> (1,282)
3056-17-5

>  <URL> (1,282)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/07292114262D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,283)
1744

>  <Formula> (1,283)
C30H31F3N8O

>  <MolWeight> (1,283)
576.6153496

>  <Cat> (1,283)
S1369

>  <Name> (1,283)
Bafetinib (INNO-406)

>  <Synonyms> (1,283)
NS-187

>  <Target> (1,283)
Abl,Lyn

>  <Form> (1,283)
Free Base

>  <CAS> (1,283)
859212-16-1

>  <URL> (1,283)
http://www.selleckchem.com/products/Bafetinib.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/07292114262D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,284)
1745

>  <Formula> (1,284)
C29H36O6

>  <MolWeight> (1,284)
480.59254

>  <Cat> (1,284)
S3608

>  <Name> (1,284)
Demethylzeylasteral (T-96)

>  <Synonyms> (1,284)
N/A

>  <Target> (1,284)
UGT1A6,UGT2B7

>  <Form> (1,284)
free base

>  <CAS> (1,284)
107316-88-1

>  <URL> (1,284)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,285)
1747

>  <Formula> (1,285)
C37H42Cl2N2O6

>  <MolWeight> (1,285)
681.64518

>  <Cat> (1,285)
S3609

>  <Name> (1,285)
Berbamine (dihydrochloride)

>  <Synonyms> (1,285)
N/A

>  <Target> (1,285)
NF-¦ÊB,bcr/abl

>  <Form> (1,285)
dihydrochloride

>  <CAS> (1,285)
6078-17-7

>  <URL> (1,285)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/07292114262D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,286)
1748

>  <Formula> (1,286)
C18H16O8

>  <MolWeight> (1,286)
360.31484

>  <Cat> (1,286)
S3612

>  <Name> (1,286)
Rosmarinic acid

>  <Synonyms> (1,286)
Rosemary acid

>  <Target> (1,286)
IKK ¦Â

>  <Form> (1,286)
free base

>  <CAS> (1,286)
20283-92-5

>  <URL> (1,286)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/07292114262D

 45 51  0  0  0  0  0  0  0  0999 V2000
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 17 22  1  0  0  0  0
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 20 26  1  0  0  0  0
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 23 28  1  0  0  0  0
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 26 31  2  0  0  0  0
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 28 33  1  0  0  0  0
 29 34  1  1  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
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 36 41  1  0  0  0  0
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 39 44  2  0  0  0  0
 39 45  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
>  <Mol_ID> (1,287)
1751

>  <Formula> (1,287)
C37H40N2O6

>  <MolWeight> (1,287)
608.7233

>  <Cat> (1,287)
S3606

>  <Name> (1,287)
Fangchinoline

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
HIV-1

>  <Form> (1,287)
free base

>  <CAS> (1,287)
33889-68-8

>  <URL> (1,287)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/07292114262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,288)
1753

>  <Formula> (1,288)
C6H7NO2

>  <MolWeight> (1,288)
125.12528

>  <Cat> (1,288)
S3692

>  <Name> (1,288)
N-Ethylmaleimide (NEM)

>  <Synonyms> (1,288)
N/A

>  <Target> (1,288)
cysteine peptidases

>  <Form> (1,288)
free base

>  <CAS> (1,288)
128-53-0

>  <URL> (1,288)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/07292114262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6288    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    4.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    2.8061    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,289)
1754

>  <Formula> (1,289)
C8H7BrO2

>  <MolWeight> (1,289)
215.04398

>  <Cat> (1,289)
S3696

>  <Name> (1,289)
PTP Inhibitor I

>  <Synonyms> (1,289)
¦Á-Bromo-4-hydroxyacetophenone,SHP-1 Inhibitor II

>  <Target> (1,289)
protein tyrosine phosphatase

>  <Form> (1,289)
free base

>  <CAS> (1,289)
2491-38-5

>  <URL> (1,289)
http://www.selleckchem.com/products/ptp-inhibitor-i.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/07292114262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,290)
1755

>  <Formula> (1,290)
C7H11ClN2O2S

>  <MolWeight> (1,290)
222.69244

>  <Cat> (1,290)
S3697

>  <Name> (1,290)
Mafenide hydrochloride

>  <Synonyms> (1,290)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (1,290)
carbonic anhydrase

>  <Form> (1,290)
hydrochloride

>  <CAS> (1,290)
138-37-4

>  <URL> (1,290)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/07292114262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,291)
1756

>  <Formula> (1,291)
C19H22ClN

>  <MolWeight> (1,291)
299.83768

>  <Cat> (1,291)
S3698

>  <Name> (1,291)
Nortriptyline hydrochloride

>  <Synonyms> (1,291)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (1,291)
Kv channels

>  <Form> (1,291)
hydrochloride

>  <CAS> (1,291)
894-71-3

>  <URL> (1,291)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/07292114262D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6286    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1272    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    1.5549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  2  1  0  0  0  0
  3 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  3  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,292)
1758

>  <Formula> (1,292)
C20H26ClNO3

>  <MolWeight> (1,292)
363.87834

>  <Cat> (1,292)
S3701

>  <Name> (1,292)
Benactyzine hydrochloride

>  <Synonyms> (1,292)
N/A

>  <Target> (1,292)
AChR

>  <Form> (1,292)
hydrochloride

>  <CAS> (1,292)
57-37-4

>  <URL> (1,292)
http://www.selleckchem.com/products/benactyzine-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/07292114262D

  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> (1,293)
1759

>  <Formula> (1,293)
CH4N2O

>  <MolWeight> (1,293)
60.05526

>  <Cat> (1,293)
S3687

>  <Name> (1,293)
Urea

>  <Synonyms> (1,293)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (1,293)
Others

>  <Form> (1,293)
free base

>  <CAS> (1,293)
57-13-6

>  <URL> (1,293)
http://www.selleckchem.com/products/urea.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/07292114262D

  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> (1,294)
1760

>  <Formula> (1,294)
C4H7NO2

>  <MolWeight> (1,294)
101.10388

>  <Cat> (1,294)
S3699

>  <Name> (1,294)
2,3-Butanedione-2-monoxime

>  <Synonyms> (1,294)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (1,294)
skeletal muscle myosin-II

>  <Form> (1,294)
free base

>  <CAS> (1,294)
57-71-6

>  <URL> (1,294)
http://www.selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (1,295)
1762

>  <Formula> (1,295)
C48H78O19

>  <MolWeight> (1,295)
959.12152

>  <Cat> (1,295)
S3616

>  <Name> (1,295)
Asiaticoside

>  <Synonyms> (1,295)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (1,295)
Others

>  <Form> (1,295)
free base

>  <CAS> (1,295)
16830-15-2

>  <URL> (1,295)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/07292114262D

  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> (1,296)
1765

>  <Formula> (1,296)
C5H12N2S2

>  <MolWeight> (1,296)
164.29218

>  <Cat> (1,296)
S3633

>  <Name> (1,296)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (1,296)
APDC, PDTC

>  <Target> (1,296)
NF-¦ÊB

>  <Form> (1,296)
ammonium salt

>  <CAS> (1,296)
5108-96-3

>  <URL> (1,296)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/07292114262D

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 26 58  1  1  0  0  0
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 52 27  1  0  0  0  0
 41 28  2  0  0  0  0
 53 28  1  0  0  0  0
 30 29  1  1  0  0  0
 30 38  1  0  0  0  0
 35 31  1  0  0  0  0
 43 32  2  0  0  0  0
 54 32  1  0  0  0  0
 38 33  1  0  0  0  0
 37 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,297)
1766

>  <Formula> (1,297)
C42H68N2O16

>  <MolWeight> (1,297)
856.99312

>  <Cat> (1,297)
S3622

>  <Name> (1,297)
Diammonium Glycyrrhizinate

>  <Synonyms> (1,297)
N/A

>  <Target> (1,297)
Others

>  <Form> (1,297)
ammonium salt 

>  <CAS> (1,297)
79165-06-3

>  <URL> (1,297)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/07292114262D

 47 53  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  3  4  2  0  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  2  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 14 23  1  0  0  0  0
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 26 15  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 34 29  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 10 42  1  0  0  0  0
 42 39  1  0  0  0  0
 10 43  1  1  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 46  1  6  0  0  0
 18 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,298)
1767

>  <Formula> (1,298)
C37H40N2O6

>  <MolWeight> (1,298)
608.7233

>  <Cat> (1,298)
S3611

>  <Name> (1,298)
(+)-Fangchinoline

>  <Synonyms> (1,298)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (1,298)
Others

>  <Form> (1,298)
free base

>  <CAS> (1,298)
436-77-1

>  <URL> (1,298)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3613 Scoparone.cdx
csChFnd80/07292114262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
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  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,299)
1768

>  <Formula> (1,299)
C11H10O4

>  <MolWeight> (1,299)
206.1947

>  <Cat> (1,299)
S3613

>  <Name> (1,299)
Scoparone

>  <Synonyms> (1,299)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (1,299)
Others

>  <Form> (1,299)
free base

>  <CAS> (1,299)
120-08-1

>  <URL> (1,299)
http://www.selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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  2  9  1  0  0  0  0
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 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,300)
1769

>  <Formula> (1,300)
C15H18O2

>  <MolWeight> (1,300)
230.30222

>  <Cat> (1,300)
S3615

>  <Name> (1,300)
Dehydrocostus Lactone

>  <Synonyms> (1,300)
N/A

>  <Target> (1,300)
 IKK¦Â

>  <Form> (1,300)
free base

>  <CAS> (1,300)
477-43-0

>  <URL> (1,300)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/07292114262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  6 11  1  0  0  0  0
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  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,301)
1771

>  <Formula> (1,301)
C9H10O4

>  <MolWeight> (1,301)
182.1733

>  <Cat> (1,301)
S3630

>  <Name> (1,301)
Methyl Vanillate

>  <Synonyms> (1,301)
N/A

>  <Target> (1,301)
Wnt/¦Â-Catenin

>  <Form> (1,301)
free base

>  <CAS> (1,301)
3943-74-6

>  <URL> (1,301)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/07292114262D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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  3  1  1  1  0  0  0
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  3  7  1  0  0  0  0
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 11 15  1  0  0  0  0
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 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,302)
1772

>  <Formula> (1,302)
C10H13N5O3

>  <MolWeight> (1,302)
251.24192

>  <Cat> (1,302)
S3610

>  <Name> (1,302)
Cordycepin

>  <Synonyms> (1,302)
N/A

>  <Target> (1,302)
Others

>  <Form> (1,302)
free base

>  <CAS> (1,302)
73-03-0

>  <URL> (1,302)
http://www.selleckchem.com/products/cordycepin.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/07292114262D

 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
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    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
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    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
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  1  2  1  0  0  0  0
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  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> (1,303)
1773

>  <Formula> (1,303)
C17H19FN2O7S

>  <MolWeight> (1,303)
414.4053632

>  <Cat> (1,303)
S3621

>  <Name> (1,303)
Pazufloxacin mesylate

>  <Synonyms> (1,303)
T-3762, Pazucross

>  <Target> (1,303)
Antifection

>  <Form> (1,303)
methanesulfonate

>  <CAS> (1,303)
163680-77-1

>  <URL> (1,303)
http://www.selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3625 Tyramine.cdx
csChFnd80/07292114262D

 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
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  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> (1,304)
1775

>  <Formula> (1,304)
C8H11NO

>  <MolWeight> (1,304)
137.17904

>  <Cat> (1,304)
S3625

>  <Name> (1,304)
Tyramine

>  <Synonyms> (1,304)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (1,304)
Others

>  <Form> (1,304)
free base

>  <CAS> (1,304)
51-67-2

>  <URL> (1,304)
http://www.selleckchem.com/products/tyramine.html

$$$$
S3626 Sesamol.cdx
csChFnd80/07292114262D

 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
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    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> (1,305)
1776

>  <Formula> (1,305)
C7H6O3

>  <MolWeight> (1,305)
138.12074

>  <Cat> (1,305)
S3626

>  <Name> (1,305)
Sesamol

>  <Synonyms> (1,305)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (1,305)
Others

>  <Form> (1,305)
free base

>  <CAS> (1,305)
533-31-3

>  <URL> (1,305)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/07292114262D

 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
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  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,306)
1777

>  <Formula> (1,306)
C10H12N2

>  <MolWeight> (1,306)
160.21568

>  <Cat> (1,306)
S3627

>  <Name> (1,306)
Tryptamine

>  <Synonyms> (1,306)
N/A

>  <Target> (1,306)
5-HT receptor

>  <Form> (1,306)
free base

>  <CAS> (1,306)
61-54-1

>  <URL> (1,306)
http://www.selleckchem.com/products/tryptamine.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/07292114262D

 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
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  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,307)
1778

>  <Formula> (1,307)
C8H18ClNO2

>  <MolWeight> (1,307)
195.68702

>  <Cat> (1,307)
S3684

>  <Name> (1,307)
Methacholine chloride

>  <Synonyms> (1,307)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (1,307)
muscarinic receptor

>  <Form> (1,307)
chloride

>  <CAS> (1,307)
62-51-1

>  <URL> (1,307)
http://www.selleckchem.com/products/methacholine-chloride.html

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/07292114262D

  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> (1,308)
1779

>  <Formula> (1,308)
C5H8N2O2

>  <MolWeight> (1,308)
128.12922

>  <Cat> (1,308)
S3702

>  <Name> (1,308)
Dihydrothymine

>  <Synonyms> (1,308)
N/A

>  <Target> (1,308)
Others

>  <Form> (1,308)
free base

>  <CAS> (1,308)
696-04-8

>  <URL> (1,308)
http://www.selleckchem.com/products/dihydrothymine.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/07292114262D

 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
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    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
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  3  4  1  0  0  0  0
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  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> (1,309)
1781

>  <Formula> (1,309)
C7H10N3NaO6S

>  <MolWeight> (1,309)
287.22557

>  <Cat> (1,309)
S3732

>  <Name> (1,309)
Avibactam sodium

>  <Synonyms> (1,309)
AVE-1330A, NXL104

>  <Target> (1,309)
 ¦Â-lactamase

>  <Form> (1,309)
sodium salt

>  <CAS> (1,309)
1192491-61-4

>  <URL> (1,309)
http://www.selleckchem.com/products/avibactam-sodium.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/07292114262D

 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
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    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> (1,310)
1784

>  <Formula> (1,310)
C9H6O3

>  <MolWeight> (1,310)
162.14214

>  <Cat> (1,310)
S3675

>  <Name> (1,310)
Umbelliferone

>  <Synonyms> (1,310)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (1,310)
Others

>  <Form> (1,310)
free base

>  <CAS> (1,310)
93-35-6

>  <URL> (1,310)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/07292114262D

 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> (1,311)
1785

>  <Formula> (1,311)
C9H9N3O2

>  <MolWeight> (1,311)
191.18666

>  <Cat> (1,311)
S3676

>  <Name> (1,311)
Carbendazim

>  <Synonyms> (1,311)
Mercarzole, Carbendazole

>  <Target> (1,311)
Others

>  <Form> (1,311)
free base

>  <CAS> (1,311)
10605-21-7

>  <URL> (1,311)
http://www.selleckchem.com/products/carbendazim.html

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/07292114262D

 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> (1,312)
1786

>  <Formula> (1,312)
C9H8O2

>  <MolWeight> (1,312)
148.15862

>  <Cat> (1,312)
S3677

>  <Name> (1,312)
Cinnamic acid

>  <Synonyms> (1,312)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid

>  <Target> (1,312)
Others

>  <Form> (1,312)
free base

>  <CAS> (1,312)
140-10-3

>  <URL> (1,312)
http://www.selleckchem.com/products/cinnamic-acid.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/07292114262D

 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> (1,313)
1787

>  <Formula> (1,313)
C11H8O3

>  <MolWeight> (1,313)
188.17942

>  <Cat> (1,313)
S3661

>  <Name> (1,313)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
PKC

>  <Form> (1,313)
free base

>  <CAS> (1,313)
2348-82-5

>  <URL> (1,313)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/07292114262D

 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
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   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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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 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
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 21 22  2  0  0  0  0
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 23 25  1  0  0  0  0
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 33 35  2  0  0  0  0
 32 36  1  1  0  0  0
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 37 38  2  0  0  0  0
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 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,314)
1789

>  <Formula> (1,314)
C30H49N9O9

>  <MolWeight> (1,314)
679.76496

>  <Cat> (1,314)
S3668

>  <Name> (1,314)
Thymopentin

>  <Synonyms> (1,314)
TP5

>  <Target> (1,314)
Immunology & Inflammation related

>  <Form> (1,314)
free base

>  <CAS> (1,314)
69558-55-0

>  <URL> (1,314)
http://www.selleckchem.com/products/thymopentin.html

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/07292114262D

 38 39  0  0  0  0  0  0  0  0999 V2000
   15.9036   10.1746    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2786    7.2579    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.7920    4.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.7811    2.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
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 27 28  1  0  0  0  0
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  8 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,315)
1791

>  <Formula> (1,315)
C18H16N6Na2O8S3

>  <MolWeight> (1,315)
586.52958

>  <Cat> (1,315)
S3672

>  <Name> (1,315)
Cefonicid sodium

>  <Synonyms> (1,315)
Cefonicid sodium

>  <Target> (1,315)
Antifection

>  <Form> (1,315)
disodium salt

>  <CAS> (1,315)
61270-78-8

>  <URL> (1,315)
http://www.selleckchem.com/products/cefonicid-sodium.html

$$$$
S3665 Trolox.cdx
csChFnd80/07292114262D

 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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 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,316)
1793

>  <Formula> (1,316)
C14H18O4

>  <MolWeight> (1,316)
250.29032

>  <Cat> (1,316)
S3665

>  <Name> (1,316)
Trolox

>  <Synonyms> (1,316)
N/A

>  <Target> (1,316)
Vitamin

>  <Form> (1,316)
free base

>  <CAS> (1,316)
53188-07-1

>  <URL> (1,316)
http://www.selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/07292114262D

 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
    2.6834    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6211    8.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,317)
1794

>  <Formula> (1,317)
C19H22ClNO

>  <MolWeight> (1,317)
315.83708

>  <Cat> (1,317)
S3120

>  <Name> (1,317)
Doxepin hydrochloride

>  <Synonyms> (1,317)
N/A

>  <Target> (1,317)
CYP2D6

>  <Form> (1,317)
hydrochloride

>  <CAS> (1,317)
1229-29-4

>  <URL> (1,317)
http://www.selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/07292114262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  6 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,318)
1796

>  <Formula> (1,318)
C11H14ClN

>  <MolWeight> (1,318)
195.68856

>  <Cat> (1,318)
S3690

>  <Name> (1,318)
Pargyline hydrochloride

>  <Synonyms> (1,318)
Pargylamine hydrochloride

>  <Target> (1,318)
monoamine oxidase (MAO)-B

>  <Form> (1,318)
hydrochloride 

>  <CAS> (1,318)
306-07-0

>  <URL> (1,318)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/07292114262D

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7224    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7224    4.1486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    2.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1527    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9375    4.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7224    5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1527    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,319)
1800

>  <Formula> (1,319)
C25H32O2

>  <MolWeight> (1,319)
364.52038

>  <Cat> (1,319)
S3671

>  <Name> (1,319)
Quinestrol

>  <Synonyms> (1,319)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (1,319)
Estrogen/progestogen Receptor

>  <Form> (1,319)
free base

>  <CAS> (1,319)
152-43-2

>  <URL> (1,319)
http://www.selleckchem.com/products/quinestrol.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/07292114262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,320)
1805

>  <Formula> (1,320)
C9H12Cl2N4O2

>  <MolWeight> (1,320)
279.12318

>  <Cat> (1,320)
S3731

>  <Name> (1,320)
Tipiracil hydrochloride

>  <Synonyms> (1,320)
MA-1 hydrochloride

>  <Target> (1,320)
thymidine phosphorylase

>  <Form> (1,320)
hydrochloride

>  <CAS> (1,320)
183204-72-0

>  <URL> (1,320)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/07292114262D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2112    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> (1,321)
1811

>  <Formula> (1,321)
C13H11NO3

>  <MolWeight> (1,321)
229.23134

>  <Cat> (1,321)
S3641

>  <Name> (1,321)
Osalmid

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
ribonucleotide reductase

>  <Form> (1,321)
free base

>  <CAS> (1,321)
526-18-1

>  <URL> (1,321)
http://www.selleckchem.com/products/osalmid.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,322)
1813

>  <Formula> (1,322)
C9H14N2O4S

>  <MolWeight> (1,322)
246.28346

>  <Cat> (1,322)
S3647

>  <Name> (1,322)
Mafenide Acetate

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
carbonic anhydrase

>  <Form> (1,322)
acetate

>  <CAS> (1,322)
13009-99-9

>  <URL> (1,322)
http://www.selleckchem.com/products/mafenide-acetate.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,323)
1814

>  <Formula> (1,323)
C16H14N2O4

>  <MolWeight> (1,323)
298.29336

>  <Cat> (1,323)
S3648

>  <Name> (1,323)
Amlexanox

>  <Synonyms> (1,323)
AA-673, CHX-3673

>  <Target> (1,323)
TBK1,IKK-¦Å

>  <Form> (1,323)
free base

>  <CAS> (1,323)
68302-57-8

>  <URL> (1,323)
http://www.selleckchem.com/products/amlexanox.html

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/07292114262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.0885    2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,324)
1815

>  <Formula> (1,324)
C4H6N4O

>  <MolWeight> (1,324)
126.11664

>  <Cat> (1,324)
S3651

>  <Name> (1,324)
4-Amino-5-imidazolecarboxamide

>  <Synonyms> (1,324)
N/A

>  <Target> (1,324)
Others

>  <Form> (1,324)
free base

>  <CAS> (1,324)
360-97-4

>  <URL> (1,324)
http://www.selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/07292114262D

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    8.3107    2.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7408    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,325)
1817

>  <Formula> (1,325)
C19H28Cl2N6O6S2

>  <MolWeight> (1,325)
571.49822

>  <Cat> (1,325)
S3655

>  <Name> (1,325)
Cefepime Dihydrochloride Monohydrate

>  <Synonyms> (1,325)
N/A

>  <Target> (1,325)
Antifection

>  <Form> (1,325)
dihydrochloride hydrate

>  <CAS> (1,325)
123171-59-5

>  <URL> (1,325)
http://www.selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

$$$$
S3656 Piribedil.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (1,326)
1818

>  <Formula> (1,326)
C16H18N4O2

>  <MolWeight> (1,326)
298.33972

>  <Cat> (1,326)
S3656

>  <Name> (1,326)
Piribedil

>  <Synonyms> (1,326)
Trivastal, Trivastan

>  <Target> (1,326)
D3 receptor,adrenoceptor ¦Á2,D2 receptor

>  <Form> (1,326)
free base

>  <CAS> (1,326)
622744

>  <URL> (1,326)
http://www.selleckchem.com/products/piribedil.html

$$$$
S3657 Promestriene.cdx
csChFnd80/07292114262D

 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
    9.6808    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2479    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    4.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9221    5.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0111    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7268    5.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0867    6.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    3.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    1.3810    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 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
 11 17  2  0  0  0  0
 13 18  1  1  0  0  0
 13 15  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 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> (1,327)
1819

>  <Formula> (1,327)
C22H32O2

>  <MolWeight> (1,327)
328.48828

>  <Cat> (1,327)
S3657

>  <Name> (1,327)
Promestriene

>  <Synonyms> (1,327)
3-propyl ethyl, 17B-methyl estradiol

>  <Target> (1,327)
Estrogen Receptor

>  <Form> (1,327)
free base

>  <CAS> (1,327)
39219-28-8

>  <URL> (1,327)
http://www.selleckchem.com/products/promestriene.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/07292114262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,328)
1820

>  <Formula> (1,328)
C12H11N5O

>  <MolWeight> (1,328)
241.24864

>  <Cat> (1,328)
S3658

>  <Name> (1,328)
O6-Benzylguanine

>  <Synonyms> (1,328)
O6-BG

>  <Target> (1,328)
O6-alkylguanine DNA alkyltransferase

>  <Form> (1,328)
free base

>  <CAS> (1,328)
19916-73-5

>  <URL> (1,328)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/07292114262D

 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
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6200    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2273    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    4.1607    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
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    9.6200    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    6.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    6.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.3523    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  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  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> (1,329)
1821

>  <Formula> (1,329)
C23H31FO6

>  <MolWeight> (1,329)
422.4870432

>  <Cat> (1,329)
S3659

>  <Name> (1,329)
Fludrocortisone acetate

>  <Synonyms> (1,329)
9¦Á-fluorocortisol acetate

>  <Target> (1,329)
others

>  <Form> (1,329)
free base

>  <CAS> (1,329)
514-36-3

>  <URL> (1,329)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/07292114262D

 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> (1,330)
1824

>  <Formula> (1,330)
C4H14Cl2N2S2

>  <MolWeight> (1,330)
225.20336

>  <Cat> (1,330)
S3695

>  <Name> (1,330)
Cystamine dihydrochloride

>  <Synonyms> (1,330)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride

>  <Target> (1,330)
Antifection

>  <Form> (1,330)
dihydrochloride

>  <CAS> (1,330)
56-17-7

>  <URL> (1,330)
http://www.selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3683 Methylmalonate.cdx
csChFnd80/07292114262D

  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> (1,331)
1826

>  <Formula> (1,331)
C4H6O4

>  <MolWeight> (1,331)
118.08804

>  <Cat> (1,331)
S3683

>  <Name> (1,331)
Methylmalonate

>  <Synonyms> (1,331)
Isosuccinic Acid, NSC 25201, MMA

>  <Target> (1,331)
Others

>  <Form> (1,331)
free base

>  <CAS> (1,331)
516-05-2

>  <URL> (1,331)
http://www.selleckchem.com/products/methylmalonate.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/07292114262D

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   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
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    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
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M  END
>  <Mol_ID> (1,332)
1827

>  <Formula> (1,332)
C19H18CaN2O9

>  <MolWeight> (1,332)
458.43222

>  <Cat> (1,332)
S3711

>  <Name> (1,332)
Carbasalate Calcium

>  <Synonyms> (1,332)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (1,332)
platelet aggregation

>  <Form> (1,332)
calcium salt

>  <CAS> (1,332)
5749-67-7

>  <URL> (1,332)
http://www.selleckchem.com/products/carbasalate-calcium.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,333)
1828

>  <Formula> (1,333)
C7H22Cl3N3

>  <MolWeight> (1,333)
254.62868

>  <Cat> (1,333)
S3653

>  <Name> (1,333)
Spermidine trihydrochloride

>  <Synonyms> (1,333)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (1,333)
NMDAR,Autophagy

>  <Form> (1,333)
trihydrochloride

>  <CAS> (1,333)
334-50-9

>  <URL> (1,333)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,334)
1831

>  <Formula> (1,334)
C29H24Cl2N2O7S

>  <MolWeight> (1,334)
615.48106

>  <Cat> (1,334)
S3714

>  <Name> (1,334)
Lifitegrast

>  <Synonyms> (1,334)
SAR1118

>  <Target> (1,334)
Integrin

>  <Form> (1,334)
free base

>  <CAS> (1,334)
1025967-78-5

>  <URL> (1,334)
http://www.selleckchem.com/products/lifitegrast.html

$$$$
S3718 Leuprolide Acetate.cdx
csChFnd80/07292114262D

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>  <Synonyms> (1,335)
Leuprorelin Acetate

>  <Target> (1,335)
GnRHR

>  <Form> (1,335)
acetate

>  <CAS> (1,335)
74381-53-6

>  <URL> (1,335)
http://www.selleckchem.com/products/leuprolide-acetate.html

$$$$
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csChFnd80/07292114262D

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>  <Mol_ID> (1,336)
1837

>  <Formula> (1,336)
C49H54N8O8

>  <MolWeight> (1,336)
883.00186

>  <Cat> (1,336)
S3724

>  <Name> (1,336)
Velpatasvir

>  <Synonyms> (1,336)
GS-5816

>  <Target> (1,336)
NS5A

>  <Form> (1,336)
free base

>  <CAS> (1,336)
1377049-84-7

>  <URL> (1,336)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,337)
1839

>  <Formula> (1,337)
C17H17N3Na2O8

>  <MolWeight> (1,337)
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>  <Cat> (1,337)
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>  <Name> (1,337)
Balsalazide disodium

>  <Synonyms> (1,337)
N/A

>  <Target> (1,337)
Immunology & Inflammation related

>  <Form> (1,337)
disodium salt dihydrate

>  <CAS> (1,337)
150399-21-6

>  <URL> (1,337)
http://www.selleckchem.com/products/balsalazide-disodium.html

$$$$
S3707 Ethopabate.cdx
csChFnd80/07292114262D

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C12H15NO4

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S3707

>  <Name> (1,338)
Ethopabate

>  <Synonyms> (1,338)
Ethyl pabate

>  <Target> (1,338)
Antifection

>  <Form> (1,338)
free base

>  <CAS> (1,338)
21704

>  <URL> (1,338)
http://www.selleckchem.com/products/ethopabate.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/07292114262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2150    0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6424    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    8.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9607    7.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    6.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6246    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    8.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    9.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    8.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9562    9.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   11.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   10.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9255   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144    9.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6309   11.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    8.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170    7.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6079    8.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    9.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 26 28  1  0  0  0  0
 12 23  1  0  0  0  0
 11 16  2  0  0  0  0
  5 10  2  0  0  0  0
 15 31  1  6  0  0  0
 12 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,339)
1848

>  <Formula> (1,339)
C27H40O3

>  <MolWeight> (1,339)
412.6047

>  <Cat> (1,339)
S3739

>  <Name> (1,339)
Calcipotriene

>  <Synonyms> (1,339)
Calcipotriol

>  <Target> (1,339)
Others

>  <Form> (1,339)
free base

>  <CAS> (1,339)
112965-21-6

>  <URL> (1,339)
http://www.selleckchem.com/products/calcipotriene.html

$$$$
S3685 4-Biphenylacetic acid.cdx
csChFnd80/07292114262D

 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> (1,340)
1850

>  <Formula> (1,340)
C14H12O2

>  <MolWeight> (1,340)
212.24388

>  <Cat> (1,340)
S3685

>  <Name> (1,340)
4-Biphenylacetic acid

>  <Synonyms> (1,340)
BPA

>  <Target> (1,340)
Immunology & Inflammation related

>  <Form> (1,340)
free base

>  <CAS> (1,340)
5728-52-9

>  <URL> (1,340)
http://www.selleckchem.com/products/4-biphenylacetic-acid.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/07292114262D

 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> (1,341)
1851

>  <Formula> (1,341)
C6H14ClNO5

>  <MolWeight> (1,341)
215.63206

>  <Cat> (1,341)
S3694

>  <Name> (1,341)
Glucosamine hydrochloride

>  <Synonyms> (1,341)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (1,341)
Others

>  <Form> (1,341)
hydrochloride

>  <CAS> (1,341)
66-84-2

>  <URL> (1,341)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
S3679 Flavanone.cdx
csChFnd80/07292114262D

 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> (1,342)
1853

>  <Formula> (1,342)
C15H12O2

>  <MolWeight> (1,342)
224.25458

>  <Cat> (1,342)
S3679

>  <Name> (1,342)
Flavanone

>  <Synonyms> (1,342)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (1,342)
Others

>  <Form> (1,342)
free base

>  <CAS> (1,342)
487-26-3

>  <URL> (1,342)
http://www.selleckchem.com/products/flavanone.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/07292114262D

 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> (1,343)
1861

>  <Formula> (1,343)
C13H14N2R2

>  <MolWeight> (1,343)
198.26366

>  <Cat> (1,343)
S3639

>  <Name> (1,343)
Tacrine hydrochloride hydrate

>  <Synonyms> (1,343)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (1,343)
cholinesterase

>  <Form> (1,343)
hydrochloride hydrate

>  <CAS> (1,343)
206658-92-6

>  <URL> (1,343)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/07292114262D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545    5.8961    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    4.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,344)
1862

>  <Formula> (1,344)
C40H54N4O10S

>  <MolWeight> (1,344)
782.94256

>  <Cat> (1,344)
S3751

>  <Name> (1,344)
Quinidine sulfate

>  <Synonyms> (1,344)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (1,344)
sodium channels

>  <Form> (1,344)
sulfate dihydrate

>  <CAS> (1,344)
6591-63-5

>  <URL> (1,344)
http://www.selleckchem.com/products/quinidine-sulfate.html

$$$$
Colchicine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,345)
1865

>  <Formula> (1,345)
C22H25NO6

>  <MolWeight> (1,345)
399.437

>  <Cat> (1,345)
S2284

>  <Name> (1,345)
Colchicine

>  <Synonyms> (1,345)
Colchineos, Colchisol, Colcin

>  <Target> (1,345)
Microtubule Associated inhibitor 

>  <Form> (1,345)
free base

>  <CAS> (1,345)
64-86-8

>  <URL> (1,345)
http://www.selleckchem.com/products/colchicine.html

$$$$
Cinchonine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,346)
1866

>  <Formula> (1,346)
C19H22N2O

>  <MolWeight> (1,346)
294.39078

>  <Cat> (1,346)
S2283

>  <Synonyms> (1,346)
N/A

>  <Target> (1,346)
Others

>  <Form> (1,346)
free base

>  <CAS> (1,346)
118-10-5

>  <URL> (1,346)
http://www.selleckchem.com/products/cinchonine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,347)
1868

>  <Formula> (1,347)
C19H18N4O2S

>  <MolWeight> (1,347)
366.43682

>  <Cat> (1,347)
S3666

>  <Name> (1,347)
Ilaprazole

>  <Synonyms> (1,347)
IY-81149

>  <Target> (1,347)
Proton pump,TOPK 

>  <Form> (1,347)
free base

>  <CAS> (1,347)
172152-36-2

>  <URL> (1,347)
http://www.selleckchem.com/products/ilaprazole.html

$$$$
S3643 Amitraz.cdx
csChFnd80/07292114262D

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    0.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9209    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,348)
1870

>  <Formula> (1,348)
C19H23N3

>  <MolWeight> (1,348)
293.40602

>  <Cat> (1,348)
S3643

>  <Name> (1,348)
Amitraz

>  <Synonyms> (1,348)
NSC 324552

>  <Target> (1,348)
¦Á2 adrenergic receptor

>  <Form> (1,348)
free base

>  <CAS> (1,348)
33089-61-1

>  <URL> (1,348)
http://www.selleckchem.com/products/amitraz.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/07292114262D

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    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,349)
1871

>  <Formula> (1,349)
C9H8O3

>  <MolWeight> (1,349)
164.15802

>  <Cat> (1,349)
S4759

>  <Name> (1,349)
p-Coumaric Acid

>  <Synonyms> (1,349)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (1,349)
Antifection

>  <Form> (1,349)
free base

>  <CAS> (1,349)
501-98-4

>  <URL> (1,349)
http://www.selleckchem.com/products/p-coumaric-acid.html

$$$$
S4758 Crocin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,350)
1873

>  <Formula> (1,350)
C44H64O24

>  <MolWeight> (1,350)
976.96456

>  <Cat> (1,350)
S4758

>  <Name> (1,350)
Crocin

>  <Synonyms> (1,350)
Alpha-Crocin, Gardenia Yellow

>  <Target> (1,350)
Others

>  <Form> (1,350)
free base

>  <CAS> (1,350)
42553-65-1

>  <URL> (1,350)
http://www.selleckchem.com/products/crocin.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,351)
1874

>  <Formula> (1,351)
C26H45NO6S

>  <MolWeight> (1,351)
499.7036

>  <Cat> (1,351)
S3654

>  <Name> (1,351)
Tauroursodeoxycholic Acid

>  <Synonyms> (1,351)
N/A

>  <Target> (1,351)
Others

>  <Form> (1,351)
free base

>  <CAS> (1,351)
14605-22-2

>  <URL> (1,351)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,352)
1875

>  <Formula> (1,352)
C19H16O4

>  <MolWeight> (1,352)
308.32794

>  <Cat> (1,352)
S3938

>  <Name> (1,352)
Bisdemethoxycurcumin

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
Others

>  <Form> (1,352)
free base

>  <CAS> (1,352)
33171-05-0

>  <URL> (1,352)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/07292114262D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,353)
1877

>  <Formula> (1,353)
C16H16O4

>  <MolWeight> (1,353)
272.29584

>  <Cat> (1,353)
S3940

>  <Name> (1,353)
3'-Hydroxypterostilbene

>  <Synonyms> (1,353)
3'-HPT

>  <Target> (1,353)
Others

>  <Form> (1,353)
free base

>  <CAS> (1,353)
475231-21-1

>  <URL> (1,353)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,354)
1878

>  <Formula> (1,354)
C15H12O4

>  <MolWeight> (1,354)
256.25338

>  <Cat> (1,354)
S3941

>  <Name> (1,354)
Pinocembrin

>  <Synonyms> (1,354)
Pinocembrin

>  <Target> (1,354)
Antifection

>  <Form> (1,354)
free base

>  <CAS> (1,354)
480-39-7

>  <URL> (1,354)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/07292114262D

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    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
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M  END
>  <Mol_ID> (1,355)
1879

>  <Formula> (1,355)
C16H14O4

>  <MolWeight> (1,355)
270.27996

>  <Cat> (1,355)
S3867

>  <Name> (1,355)
Cardamoni

>  <Synonyms> (1,355)
Alpinetin chalcone, cardamomin

>  <Target> (1,355)
NF-¦ÊB,Calcium Channel

>  <Form> (1,355)
free base

>  <CAS> (1,355)
 19309-14-9

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/07292114262D

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    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,356)
1880

>  <Formula> (1,356)
C11H12O5

>  <MolWeight> (1,356)
224.20998

>  <Cat> (1,356)
S3981

>  <Name> (1,356)
Sinapinic Acid

>  <Synonyms> (1,356)
Sinapic acid

>  <Target> (1,356)
Others

>  <Form> (1,356)
free base

>  <CAS> (1,356)
530-59-6

>  <URL> (1,356)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  1  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,357)
1881

>  <Formula> (1,357)
C15H24O

>  <MolWeight> (1,357)
220.35046

>  <Cat> (1,357)
S3983

>  <Name> (1,357)
Caryophyllene oxide

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
Others

>  <Form> (1,357)
free base

>  <CAS> (1,357)
1139-30-6

>  <URL> (1,357)
http://www.selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/07292114262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,358)
1882

>  <Formula> (1,358)
C18H22O4

>  <MolWeight> (1,358)
302.36488

>  <Cat> (1,358)
S3984

>  <Name> (1,358)
Nordihydroguaiaretic acid

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
lipoxygenase

>  <Form> (1,358)
free base

>  <CAS> (1,358)
500-38-9

>  <URL> (1,358)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/07292114262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,359)
1884

>  <Formula> (1,359)
C8H12N2

>  <MolWeight> (1,359)
136.19428

>  <Cat> (1,359)
S3956

>  <Name> (1,359)
Tetramethylpyrazine

>  <Synonyms> (1,359)
ligustrazine

>  <Target> (1,359)
PDE

>  <Form> (1,359)
free base

>  <CAS> (1,359)
1124-11-4

>  <URL> (1,359)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/07292114262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811    1.1620    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
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,360)
1885

>  <Formula> (1,360)
C16H18ClNO3

>  <MolWeight> (1,360)
307.77202

>  <Cat> (1,360)
S3960

>  <Name> (1,360)
Higenamine hydrochloride

>  <Synonyms> (1,360)
Higenamine hydrochloride

>  <Target> (1,360)
¦Â2-adrenoceptor,¦Á1-adrenoceptor

>  <Form> (1,360)
hydrochloride

>  <CAS> (1,360)
11041-94-4

>  <URL> (1,360)
http://www.selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/07292114262D

 95105  0  0  0  0  0  0  0  0999 V2000
   17.0347   11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8343   11.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0347    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343   13.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570    9.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2903   11.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   13.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011    9.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0347   14.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4570    8.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231    9.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6011    8.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1566   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3790   15.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3231    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6570   10.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5349    6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676    9.1450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1566    6.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   11.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8239    7.2449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1015    9.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8676   10.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   12.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9904   10.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9904    6.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9904   13.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5904   13.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1230    8.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008    6.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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102040-03-9

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http://www.selleckchem.com/products/tubeimoside-i.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/07292114262D

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88901-36-4

>  <URL> (1,362)
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$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/07292114262D

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>  <Cat> (1,363)
S3817

>  <Name> (1,363)
Harmine hydrochloride

>  <Synonyms> (1,363)
telepathine hydrochloride

>  <Target> (1,363)
DYRK1A,MNB,DYRK1B,DYRK2

>  <Form> (1,363)
hydrochloride

>  <CAS> (1,363)
343-27-1

>  <URL> (1,363)
http://www.selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,364)
1891

>  <Formula> (1,364)
C19H20O5

>  <MolWeight> (1,364)
328.3591

>  <Cat> (1,364)
S3819

>  <Name> (1,364)
Decursinol angelate

>  <Synonyms> (1,364)
N/A

>  <Target> (1,364)
PKC

>  <Form> (1,364)
free base

>  <CAS> (1,364)
130848-06-5

>  <URL> (1,364)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/07292114262D

 30 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,365)
1893

>  <Formula> (1,365)
C24H32O6

>  <MolWeight> (1,365)
416.50728

>  <Cat> (1,365)
S3822

>  <Name> (1,365)
Schisandrin A

>  <Synonyms> (1,365)
Deoxyschizandrin, Wuweizisu A

>  <Target> (1,365)
AdipoR2

>  <Form> (1,365)
free base

>  <CAS> (1,365)
61281-38-7

>  <URL> (1,365)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,366)
1894

>  <Formula> (1,366)
C24H32O7

>  <MolWeight> (1,366)
432.50668

>  <Cat> (1,366)
S3823

>  <Name> (1,366)
Schizandrol A

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
Others

>  <Form> (1,366)
free base

>  <CAS> (1,366)
7432-28-2

>  <URL> (1,366)
http://www.selleckchem.com/products/schizandrol-a.html

$$$$
S3825 Glycitin.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,367)
1896

>  <Formula> (1,367)
C22H22O10

>  <MolWeight> (1,367)
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>  <Cat> (1,367)
S3825

>  <Name> (1,367)
Glycitin

>  <Synonyms> (1,367)
Glycitein-7-¦Â-O-glucoside

>  <Target> (1,367)
Others

>  <Form> (1,367)
free base

>  <CAS> (1,367)
40246-10-4

>  <URL> (1,367)
http://www.selleckchem.com/products/glycitin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/07292114262D

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    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,368)
1897

>  <Formula> (1,368)
C8H10O3

>  <MolWeight> (1,368)
154.1632

>  <Cat> (1,368)
S3826

>  <Name> (1,368)
Hydroxytyrosol

>  <Synonyms> (1,368)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (1,368)
Others

>  <Form> (1,368)
free base

>  <CAS> (1,368)
10597-60-1

>  <URL> (1,368)
http://www.selleckchem.com/products/hydroxytyrosol.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/07292114262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    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
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (1,369)
1900

>  <Formula> (1,369)
C15H20O2

>  <MolWeight> (1,369)
232.3181

>  <Cat> (1,369)
S3829

>  <Name> (1,369)
Isoalantolactone

>  <Synonyms> (1,369)
N/A

>  <Target> (1,369)
Others

>  <CAS> (1,369)
470-17-7

>  <URL> (1,369)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/07292114262D

 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
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   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
    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
    7.2746    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
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    8.4000    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
   12.1244    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
    6.0622    4.2000    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    3.5000    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
   13.3368    4.2000    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
   14.5492    6.3000    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
   16.9741    6.3000    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    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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  1 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,370)
1901

>  <Formula> (1,370)
C30H18O10

>  <MolWeight> (1,370)
538.45792

>  <Cat> (1,370)
S3833

>  <Name> (1,370)
Amentoflavone

>  <Synonyms> (1,370)
Didemethyl Ginkgetin

>  <Target> (1,370)
Others

>  <Form> (1,370)
free base

>  <CAS> (1,370)
1617-53-4

>  <URL> (1,370)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3835 Loganin.cdx
csChFnd80/07292114262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 O   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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,371)
1903

>  <Formula> (1,371)
C17H26O10

>  <MolWeight> (1,371)
390.38234

>  <Cat> (1,371)
S3835

>  <Name> (1,371)
Loganin

>  <Synonyms> (1,371)
Loganoside

>  <Target> (1,371)
AChE,BACE1,BChE

>  <Form> (1,371)
free base

>  <CAS> (1,371)
18524-94-2

>  <URL> (1,371)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/07292114262D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,372)
1904

>  <Formula> (1,372)
C17H26O4

>  <MolWeight> (1,372)
294.38594

>  <Cat> (1,372)
S3836

>  <Name> (1,372)
6-Gingerol

>  <Synonyms> (1,372)
CI-1011

>  <Target> (1,372)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (1,372)
free base

>  <CAS> (1,372)
23513-14-6

>  <URL> (1,372)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/07292114262D

 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
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    6.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,373)
1905

>  <Formula> (1,373)
C20H28O4

>  <MolWeight> (1,373)
332.43392

>  <Cat> (1,373)
S3838

>  <Name> (1,373)
Carnosic acid

>  <Synonyms> (1,373)
salvin

>  <Target> (1,373)
Others

>  <Form> (1,373)
free base

>  <CAS> (1,373)
639426

>  <URL> (1,373)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/07292114262D

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    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 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> (1,374)
1906

>  <Formula> (1,374)
C27H30O10

>  <MolWeight> (1,374)
514.5211

>  <Cat> (1,374)
S3840

>  <Name> (1,374)
Baohuoside I

>  <Synonyms> (1,374)
Icariside II

>  <Target> (1,374)
ROS

>  <CAS> (1,374)
113558-15-9

>  <URL> (1,374)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/07292114262D

 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
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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
  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> (1,375)
1907

>  <Formula> (1,375)
C17H24O9

>  <MolWeight> (1,375)
372.36706

>  <Cat> (1,375)
S3841

>  <Name> (1,375)
Eleutheroside B

>  <Synonyms> (1,375)
syringin, Syringoside, Lilacin

>  <Target> (1,375)
Others

>  <Form> (1,375)
free base

>  <CAS> (1,375)
118-34-3

>  <URL> (1,375)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/07292114262D

 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
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    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (1,376)
1908

>  <Formula> (1,376)
C21H20O12

>  <MolWeight> (1,376)
464.3763

>  <Cat> (1,376)
S3842

>  <Name> (1,376)
Isoquercitrin

>  <Synonyms> (1,376)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (1,376)
Wnt/¦Â-catenin

>  <Form> (1,376)
free base

>  <CAS> (1,376)
482-35-9

>  <URL> (1,376)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/07292114262D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (1,377)
1909

>  <Formula> (1,377)
C40H58O4

>  <MolWeight> (1,377)
602.88612

>  <Cat> (1,377)
S3957

>  <Name> (1,377)
Gamma-Oryzanol

>  <Synonyms> (1,377)
N/A

>  <Target> (1,377)
Others

>  <Form> (1,377)
free base

>  <CAS> (1,377)
11042-64-1

>  <URL> (1,377)
http://www.selleckchem.com/products/gamma-oryzanol.html

$$$$
S3968 Histamine.cdx
csChFnd80/07292114262D

  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> (1,378)
1911

>  <Formula> (1,378)
C5H9N3

>  <MolWeight> (1,378)
111.14506

>  <Cat> (1,378)
S3968

>  <Name> (1,378)
Histamine

>  <Synonyms> (1,378)
N/A

>  <Target> (1,378)
Histamine receptor

>  <Form> (1,378)
free base

>  <CAS> (1,378)
51-45-6

>  <URL> (1,378)
http://www.selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/07292114262D

 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> (1,379)
1912

>  <Formula> (1,379)
C19H17NaO6S

>  <MolWeight> (1,379)
396.38945

>  <Cat> (1,379)
S3766

>  <Name> (1,379)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (1,379)
N/A

>  <Target> (1,379)
CYP3A4

>  <Form> (1,379)
sodium salt

>  <CAS> (1,379)
69659-80-9

>  <URL> (1,379)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3769 Palmatine.cdx
csChFnd80/07292114262D

 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> (1,380)
1913

>  <Formula> (1,380)
C21H22NO4+

>  <MolWeight> (1,380)
352.40368

>  <Cat> (1,380)
S3769

>  <Name> (1,380)
Palmatine

>  <Synonyms> (1,380)
Berbericinine, Burasaine

>  <Target> (1,380)
AChE,BChE 

>  <Form> (1,380)
free base

>  <CAS> (1,380)
3486-67-7

>  <URL> (1,380)
http://www.selleckchem.com/products/palmatine.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/07292114262D

 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> (1,381)
1914

>  <Formula> (1,381)
C7H13NO2

>  <MolWeight> (1,381)
143.18362

>  <Cat> (1,381)
S3771

>  <Name> (1,381)
Stachydrine

>  <Synonyms> (1,381)
	Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (1,381)
Others

>  <Form> (1,381)
inner salt

>  <CAS> (1,381)
471-87-4

>  <URL> (1,381)
http://www.selleckchem.com/products/stachydrine.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (1,382)
1916

>  <Formula> (1,382)
C28H35KO10

>  <MolWeight> (1,382)
570.6698

>  <Cat> (1,382)
S3774

>  <Name> (1,382)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (1,382)
N/A

>  <Target> (1,382)
Immunology & Inflammation

>  <Form> (1,382)
potassium salt

>  <CAS> (1,382)
76958-99-1

>  <URL> (1,382)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
Lappaconitine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,383)
1918

>  <Formula> (1,383)
C32H44N2O8

>  <MolWeight> (1,383)
584.70036

>  <Cat> (1,383)
S2318

>  <Name> (1,383)
Lappaconitine

>  <Synonyms> (1,383)
N/A

>  <Target> (1,383)
Sodium channel 

>  <Form> (1,383)
free base

>  <CAS> (1,383)
32854-75-4

>  <URL> (1,383)
http://www.selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/07292114262D

 12 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,384)
1919

>  <Formula> (1,384)
C8H8O4

>  <MolWeight> (1,384)
168.14672

>  <Cat> (1,384)
S3759

>  <Name> (1,384)
Norcantharidin

>  <Synonyms> (1,384)
Endothall anhydride

>  <Target> (1,384)
c-Met,EGFR

>  <Form> (1,384)
free base

>  <CAS> (1,384)
29745-04-8

>  <URL> (1,384)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,385)
1921

>  <Formula> (1,385)
C19H24ClNO4

>  <MolWeight> (1,385)
365.85116

>  <Cat> (1,385)
S3758

>  <Name> (1,385)
Sinomenine hydrochloride

>  <Synonyms> (1,385)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (1,385)
Immunology & Inflammation

>  <Form> (1,385)
hydrochloride

>  <CAS> (1,385)
6080-33-7

>  <URL> (1,385)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3760 Stachydrine hydrochloride.cdx
csChFnd80/07292114262D

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    3.0619    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,386)
1922

>  <Formula> (1,386)
C7H14ClNO2

>  <MolWeight> (1,386)
179.64456

>  <Cat> (1,386)
S3760

>  <Name> (1,386)
Stachydrine hydrochloride

>  <Synonyms> (1,386)
N/A

>  <Target> (1,386)
Others

>  <Form> (1,386)
chloride

>  <CAS> (1,386)
4136-37-2

>  <URL> (1,386)
http://www.selleckchem.com/products/stachydrine-hydrochloride.html

$$$$
S3784 Obacunone.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,387)
1927

>  <Formula> (1,387)
C26H30O7

>  <MolWeight> (1,387)
454.5122

>  <Cat> (1,387)
S3784

>  <Name> (1,387)
Obacunone

>  <Synonyms> (1,387)
N/A

>  <Target> (1,387)
Nrf2,Aromatase

>  <Form> (1,387)
free base

>  <CAS> (1,387)
751-03-1

>  <URL> (1,387)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,388)
1928

>  <Formula> (1,388)
C20H20O4

>  <MolWeight> (1,388)
324.3704

>  <Cat> (1,388)
S3786

>  <Name> (1,388)
Glabridin

>  <Synonyms> (1,388)
Q-100692, KB-289522, LS-176045

>  <Target> (1,388)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (1,388)
free base

>  <CAS> (1,388)
59870-68-7

>  <URL> (1,388)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,389)
1929

>  <Formula> (1,389)
C24H28O11

>  <MolWeight> (1,389)
492.47252

>  <Cat> (1,389)
S3787

>  <Name> (1,389)
Picroside I

>  <Synonyms> (1,389)
6'-Cinnamoylcatalpol

>  <Target> (1,389)
Antifection

>  <Form> (1,389)
free base

>  <CAS> (1,389)
27409-30-9

>  <URL> (1,389)
http://www.selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/07292114262D

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   10.9128    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0817    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 30  2  0  0  0  0
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 22 30  1  0  0  0  0
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 24 33  1  0  0  0  0
 24 34  1  6  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  1  0  0  0
 28 39  1  1  0  0  0
 28 37  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 42  1  0  0  0  0
 32 43  1  1  0  0  0
 33 44  1  1  0  0  0
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 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,390)
1930

>  <Formula> (1,390)
C32H46O16

>  <MolWeight> (1,390)
686.69804

>  <Cat> (1,390)
S3780

>  <Name> (1,390)
Secoisolariciresinol diglucoside

>  <Synonyms> (1,390)
N/A

>  <Target> (1,390)
Others

>  <Form> (1,390)
free base

>  <CAS> (1,390)
148244-82-0

>  <URL> (1,390)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3911 Veratramine.cdx
csChFnd80/07292114262D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8426    2.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0383    2.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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  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
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 10 15  2  0  0  0  0
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 13 17  1  0  0  0  0
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 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
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 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
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 25 28  1  0  0  0  0
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M  END
>  <Mol_ID> (1,391)
1931

>  <Formula> (1,391)
C27H39NO2

>  <MolWeight> (1,391)
409.60406

>  <Cat> (1,391)
S3911

>  <Name> (1,391)
Veratramine

>  <Synonyms> (1,391)
NSC 17821, NSC 23880

>  <Target> (1,391)
Sodium Channel

>  <Form> (1,391)
free base

>  <CAS> (1,391)
60-70-8

>  <URL> (1,391)
http://www.selleckchem.com/products/veratramine.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/07292114262D

 24 28  0  0  0  0  0  0  0  0999 V2000
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    5.6695    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5975    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  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
  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
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 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
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M  END
>  <Mol_ID> (1,392)
1932

>  <Formula> (1,392)
C18H21NO4

>  <MolWeight> (1,392)
315.36364

>  <Cat> (1,392)
S3912

>  <Name> (1,392)
Cephalotaxine

>  <Synonyms> (1,392)
N/A

>  <Target> (1,392)
Others

>  <Form> (1,392)
free base

>  <CAS> (1,392)
24316-19-6

>  <URL> (1,392)
http://www.selleckchem.com/products/cephalotaxine.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/07292114262D

 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
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    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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  3 11  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 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> (1,393)
1934

>  <Formula> (1,393)
C15H12O4

>  <MolWeight> (1,393)
256.25338

>  <Cat> (1,393)
S3929

>  <Name> (1,393)
Liquiritigenin

>  <Synonyms> (1,393)
4',7-Dihydroxyflavanone

>  <Target> (1,393)
ER¦Â,VEGF

>  <Form> (1,393)
free base

>  <CAS> (1,393)
578-86-9

>  <URL> (1,393)
http://www.selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/07292114262D

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    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (1,394)
1935

>  <Formula> (1,394)
C21H22O9

>  <MolWeight> (1,394)
418.39398

>  <Cat> (1,394)
S3930

>  <Name> (1,394)
Liquiritin

>  <Synonyms> (1,394)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (1,394)
Others

>  <Form> (1,394)
free base

>  <CAS> (1,394)
551-15-5

>  <URL> (1,394)
http://www.selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/07292114262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7623    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7307    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    8.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2949    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0145    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   10.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,395)
1936

>  <Formula> (1,395)
C21H22O11

>  <MolWeight> (1,395)
450.39278

>  <Cat> (1,395)
S3932

>  <Name> (1,395)
Astilbin

>  <Synonyms> (1,395)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (1,395)
Immunology & Inflammation related

>  <Form> (1,395)
free base

>  <CAS> (1,395)
29838-67-3

>  <URL> (1,395)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/07292114262D

 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> (1,396)
1940

>  <Formula> (1,396)
C10H12N4O4

>  <MolWeight> (1,396)
252.22668

>  <Cat> (1,396)
S3757

>  <Name> (1,396)
2'-Deoxyinosine

>  <Synonyms> (1,396)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (1,396)
Others

>  <Form> (1,396)
free base

>  <CAS> (1,396)
890-38-0

>  <URL> (1,396)
http://www.selleckchem.com/products/2-deoxyinosine.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/07292114262D

 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
    4.9306    1.4146    0.0000 C   0  0  0  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> (1,397)
1941

>  <Formula> (1,397)
C30H48O4

>  <MolWeight> (1,397)
472.69972

>  <Cat> (1,397)
S3837

>  <Name> (1,397)
Echinocystic acid

>  <Synonyms> (1,397)
N/A

>  <Target> (1,397)
Immunology & Inflammation

>  <Form> (1,397)
free base

>  <CAS> (1,397)
510-30-5

>  <URL> (1,397)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3844 Rosavin.cdx
csChFnd80/07292114262D

 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
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    1.2142    4.2031    0.0000 C   0  0  2  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
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M  END
>  <Mol_ID> (1,398)
1942

>  <Formula> (1,398)
C20H28O10

>  <MolWeight> (1,398)
428.43032

>  <Cat> (1,398)
S3844

>  <Name> (1,398)
Rosavin

>  <Synonyms> (1,398)
N/A

>  <Target> (1,398)
Others

>  <Form> (1,398)
free base

>  <CAS> (1,398)
84954-92-7

>  <URL> (1,398)
http://www.selleckchem.com/products/rosavin.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,399)
1943

>  <Formula> (1,399)
C18H16O7

>  <MolWeight> (1,399)
344.31544

>  <Cat> (1,399)
S3846

>  <Name> (1,399)
Eupatilin

>  <Synonyms> (1,399)
NSC 122413

>  <Target> (1,399)
Others

>  <Form> (1,399)
free base

>  <CAS> (1,399)
22368-21-4

>  <URL> (1,399)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/07292114262D

  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
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    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (1,400)
1949

>  <Formula> (1,400)
C3H6N2O2

>  <MolWeight> (1,400)
102.09194

>  <Cat> (1,400)
S3945

>  <Name> (1,400)
L-Cycloserine

>  <Synonyms> (1,400)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (1,400)
3-ketodihydrosphingosine synthetase

>  <Form> (1,400)
free base

>  <CAS> (1,400)
339-72-0

>  <URL> (1,400)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,401)
1951

>  <Formula> (1,401)
C48H82O18

>  <MolWeight> (1,401)
947.15388

>  <Cat> (1,401)
S3811

>  <Name> (1,401)
Ginsenoside Re

>  <Synonyms> (1,401)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (1,401)
Others

>  <Form> (1,401)
free base

>  <CAS> (1,401)
52286-59-6

>  <URL> (1,401)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/07292114262D

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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> (1,402)
1952

>  <Formula> (1,402)
C16H23NO6

>  <MolWeight> (1,402)
325.35692

>  <Cat> (1,402)
S3812

>  <Name> (1,402)
Monocrotaline

>  <Synonyms> (1,402)
Crotaline

>  <Target> (1,402)
Others

>  <Form> (1,402)
free base

>  <CAS> (1,402)
315-22-0

>  <URL> (1,402)
http://www.selleckchem.com/products/monocrotaline.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/07292114262D

  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> (1,403)
1953

>  <Formula> (1,403)
C6H6O3

>  <MolWeight> (1,403)
126.11004

>  <Cat> (1,403)
S3885

>  <Name> (1,403)
Pyrogallol

>  <Synonyms> (1,403)
1,2,3-trihydroxybenzene

>  <Target> (1,403)
ROS

>  <Form> (1,403)
free base

>  <CAS> (1,403)
87-66-1

>  <URL> (1,403)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/07292114262D

 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> (1,404)
1955

>  <Formula> (1,404)
C6H14O6

>  <MolWeight> (1,404)
182.17176

>  <Cat> (1,404)
S3887

>  <Name> (1,404)
L-Rhamnose monohydrate

>  <Synonyms> (1,404)
6-deoxy-L-mannose monohydrate

>  <Target> (1,404)
Others

>  <Form> (1,404)
hydrate

>  <CAS> (1,404)
6155-35-7

>  <URL> (1,404)
http://www.selleckchem.com/products/l-rhamnose-monohydrate.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/07292114262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    7.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,405)
1956

>  <Formula> (1,405)
C17H18O3

>  <MolWeight> (1,405)
270.32302

>  <Cat> (1,405)
S3888

>  <Name> (1,405)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (1,405)
MR-3

>  <Target> (1,405)
Others

>  <Form> (1,405)
free base

>  <CAS> (1,405)
22255-22-7

>  <URL> (1,405)
http://www.selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3889 Arteether.cdx
csChFnd80/07292114262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5128    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    4.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    8.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0896    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    3.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2415    7.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    4.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    4.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    9.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,406)
1957

>  <Formula> (1,406)
C17H28O5

>  <MolWeight> (1,406)
312.40122

>  <Cat> (1,406)
S3889

>  <Name> (1,406)
Arteether

>  <Synonyms> (1,406)
N/A

>  <Target> (1,406)
Others

>  <Form> (1,406)
free base

>  <CAS> (1,406)
75887-54-6

>  <URL> (1,406)
http://www.selleckchem.com/products/arteether.html

$$$$
S3890 Leonurine.cdx
csChFnd80/07292114262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3471    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    4.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    4.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
 13  1  1  0  0  0  0
  2  8  2  0  0  0  0
  6  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
 15  3  1  0  0  0  0
  8  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 11  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  6  1  0  0  0  0
 11 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 21  1  0  0  0  0
 22 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,407)
1958

>  <Formula> (1,407)
C14H21N3O5

>  <MolWeight> (1,407)
311.33364

>  <Cat> (1,407)
S3890

>  <Name> (1,407)
Leonurine

>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
Others

>  <Form> (1,407)
free base

>  <CAS> (1,407)
24697-74-3

>  <URL> (1,407)
http://www.selleckchem.com/products/leonurine.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/07292114262D

 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> (1,408)
1959

>  <Formula> (1,408)
C11H6O3

>  <MolWeight> (1,408)
186.16354

>  <Cat> (1,408)
S3892

>  <Name> (1,408)
Isopsoralen

>  <Synonyms> (1,408)
angelicin

>  <Target> (1,408)
Immunology & Inflammation related

>  <Form> (1,408)
free base

>  <CAS> (1,408)
523-50-2

>  <URL> (1,408)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/07292114262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,409)
1961

>  <Formula> (1,409)
C15H22O2

>  <MolWeight> (1,409)
234.33398

>  <Cat> (1,409)
S3874

>  <Name> (1,409)
Curcumenol

>  <Synonyms> (1,409)
N/A

>  <Target> (1,409)
NF-¦ÊB

>  <Form> (1,409)
free base

>  <CAS> (1,409)
19431-84-6

>  <URL> (1,409)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/07292114262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,410)
1962

>  <Formula> (1,410)
C16H14O4

>  <MolWeight> (1,410)
270.27996

>  <Cat> (1,410)
S3875

>  <Name> (1,410)
Alpinetin

>  <Synonyms> (1,410)
N/A

>  <Target> (1,410)
Others

>  <Form> (1,410)
free base

>  <CAS> (1,410)
36052-37-6

>  <URL> (1,410)
http://www.selleckchem.com/products/alpinetin.html

$$$$
S3883 Protopine.cdx
csChFnd80/07292114262D

 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> (1,411)
1966

>  <Formula> (1,411)
C20H19NO5

>  <MolWeight> (1,411)
353.36856

>  <Cat> (1,411)
S3883

>  <Name> (1,411)
Protopine

>  <Synonyms> (1,411)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (1,411)
Calcium channel/Histamine Receptor

>  <Form> (1,411)
free base

>  <CAS> (1,411)
130-86-9

>  <URL> (1,411)
http://www.selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/07292114262D

 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> (1,412)
1967

>  <Formula> (1,412)
C20H20NO4+

>  <MolWeight> (1,412)
338.3771

>  <Cat> (1,412)
S3884

>  <Name> (1,412)
Jatrorrhizine

>  <Synonyms> (1,412)
neprotin, Yatrorizine

>  <Target> (1,412)
AChE

>  <Form> (1,412)
free base

>  <CAS> (1,412)
3621-38-3

>  <URL> (1,412)
http://www.selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/07292114262D

 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> (1,413)
1968

>  <Formula> (1,413)
C16H18ClNO4

>  <MolWeight> (1,413)
323.77142

>  <Cat> (1,413)
S3800

>  <Name> (1,413)
Lycorine hydrochloride

>  <Synonyms> (1,413)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (1,413)
HCV proteases

>  <Form> (1,413)
hydrochloride

>  <CAS> (1,413)
2188-68-3

>  <URL> (1,413)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/07292114262D

 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> (1,414)
1969

>  <Formula> (1,414)
C7H8ClNO2

>  <MolWeight> (1,414)
173.59692

>  <Cat> (1,414)
S3802

>  <Name> (1,414)
Trigonelline Hydrochloride

>  <Synonyms> (1,414)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (1,414)
Others

>  <Form> (1,414)
chloride

>  <CAS> (1,414)
6138-41-6

>  <URL> (1,414)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/07292114262D

 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> (1,415)
1971

>  <Formula> (1,415)
C24H26O6

>  <MolWeight> (1,415)
410.45964

>  <Cat> (1,415)
S3804

>  <Name> (1,415)
Alpha-Mangostin

>  <Synonyms> (1,415)
N/A

>  <Target> (1,415)
Others

>  <Form> (1,415)
free base

>  <CAS> (1,415)
1551491

>  <URL> (1,415)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/07292114262D

 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> (1,416)
1972

>  <Formula> (1,416)
C20H28O4

>  <MolWeight> (1,416)
332.43392

>  <Cat> (1,416)
S3807

>  <Name> (1,416)
Dehydroandrographolide

>  <Synonyms> (1,416)
N/A

>  <Target> (1,416)
Others

>  <Form> (1,416)
free base

>  <CAS> (1,416)
134418-28-3

>  <URL> (1,416)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/07292114262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,417)
1973

>  <Formula> (1,417)
C19H18O11

>  <MolWeight> (1,417)
422.33962

>  <Cat> (1,417)
S3808

>  <Name> (1,417)
Mangiferin

>  <Synonyms> (1,417)
Alpizarin, Chinomin, Hedysarid

>  <Target> (1,417)
Others

>  <Form> (1,417)
free base

>  <CAS> (1,417)
4773-96-0

>  <URL> (1,417)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/07292114262D

 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> (1,418)
1974

>  <Formula> (1,418)
C16H14O4

>  <MolWeight> (1,418)
270.27996

>  <Cat> (1,418)
S3809

>  <Name> (1,418)
Imperatorin

>  <Synonyms> (1,418)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (1,418)
Calcium channel

>  <Form> (1,418)
free base

>  <CAS> (1,418)
482-44-0

>  <URL> (1,418)
http://www.selleckchem.com/products/imperatorin.html

$$$$
S3915 Gracillin.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (1,419)
1976

>  <Formula> (1,419)
C45H72O17

>  <MolWeight> (1,419)
885.04298

>  <Cat> (1,419)
S3915

>  <Name> (1,419)
Gracillin

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
Others

>  <Form> (1,419)
free base

>  <CAS> (1,419)
19083-00-2

>  <URL> (1,419)
http://www.selleckchem.com/products/gracillin.html

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/07292114262D

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 55 60  1  1  0  0  0
 60 61  1  0  0  0  0
 57 62  1  1  0  0  0
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 42 64  1  1  0  0  0
 53 65  1  6  0  0  0
 33 66  1  1  0  0  0
 24 67  1  6  0  0  0
 19 68  1  0  0  0  0
 68 69  1  0  0  0  0
 19 70  1  6  0  0  0
 17 71  1  1  0  0  0
 18 72  1  6  0  0  0
 12 73  1  1  0  0  0
 11 74  1  6  0  0  0
  9 75  1  1  0  0  0
  5 76  1  6  0  0  0
  4 77  1  6  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
  1 80  1  0  0  0  0
  1 81  1  0  0  0  0
 82 79  1  1  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 82  1  0  0  0  0
 84 88  1  1  0  0  0
 88 89  1  0  0  0  0
 85 90  1  6  0  0  0
 86 91  1  1  0  0  0
 87 92  1  6  0  0  0
 93 89  1  6  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 93  1  0  0  0  0
 94 99  1  1  0  0  0
 95100  1  6  0  0  0
 96101  1  1  0  0  0
 97102  1  6  0  0  0
102103  1  0  0  0  0
 34104  1  1  0  0  0
M  END
>  <Mol_ID> (1,420)
1977

>  <Formula> (1,420)
C65H106O32

>  <MolWeight> (1,420)
1399.51794

>  <Cat> (1,420)
S3916

>  <Name> (1,420)
Macranthoidin B

>  <Synonyms> (1,420)
 Macranthoiside I

>  <Target> (1,420)
Others

>  <Form> (1,420)
free base

>  <CAS> (1,420)
136849-88-2

>  <URL> (1,420)
http://www.selleckchem.com/products/macranthoidin-b.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/07292114262D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    4.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (1,421)
1979

>  <Formula> (1,421)
C41H68O14

>  <MolWeight> (1,421)
784.97022

>  <Cat> (1,421)
S3901

>  <Name> (1,421)
Astragaloside IV

>  <Synonyms> (1,421)
AST-IV, AS-IV

>  <Target> (1,421)
Others

>  <Form> (1,421)
free base

>  <CAS> (1,421)
84687-43-4

>  <URL> (1,421)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/07292114262D

 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> (1,422)
1980

>  <Formula> (1,422)
C15H26O

>  <MolWeight> (1,422)
222.36634

>  <Cat> (1,422)
S3778

>  <Name> (1,422)
Patchouli alcohol

>  <Synonyms> (1,422)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (1,422)
Immunology & Inflammation related

>  <Form> (1,422)
free base

>  <CAS> (1,422)
5986-55-0

>  <URL> (1,422)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/07292114262D

 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> (1,423)
1983

>  <Formula> (1,423)
C8H8O5

>  <MolWeight> (1,423)
184.14612

>  <Cat> (1,423)
S3790

>  <Name> (1,423)
Methyl gallate

>  <Synonyms> (1,423)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (1,423)
Immunology & Inflammation related

>  <Form> (1,423)
free base

>  <CAS> (1,423)
99-24-1

>  <URL> (1,423)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3794 Palmitic acid.cdx
csChFnd80/07292114262D

 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
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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
M  END
>  <Mol_ID> (1,424)
1985

>  <Formula> (1,424)
C16H32O2

>  <MolWeight> (1,424)
256.42408

>  <Cat> (1,424)
S3794

>  <Name> (1,424)
Palmitic acid

>  <Synonyms> (1,424)
hexadecanoic acid, Cetylic acid

>  <Target> (1,424)
Others

>  <Form> (1,424)
free base

>  <CAS> (1,424)
21096

>  <URL> (1,424)
http://www.selleckchem.com/products/palmitic-acid.html

$$$$

csChFnd80/07292114262D

 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
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    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
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    2.1889    3.9112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    6.0000    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (1,425)
1991

>  <Formula> (1,425)
C20H30O4

>  <MolWeight> (1,425)
334.4498

>  <Cat> (1,425)
S3921

>  <Name> (1,425)
Lathyrol

>  <Synonyms> (1,425)
N/A

>  <Target> (1,425)
Others

>  <Form> (1,425)
free base

>  <CAS> (1,425)
34420-19-4

>  <URL> (1,425)
http://www.selleckchem.com/products/lathyrol.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/07292114262D

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   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,426)
1992

>  <Formula> (1,426)
C48H82O18

>  <MolWeight> (1,426)
947.15388

>  <Cat> (1,426)
S3931

>  <Name> (1,426)
Ginsenoside Rd

>  <Synonyms> (1,426)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (1,426)
Others

>  <Form> (1,426)
free base

>  <CAS> (1,426)
52705-93-8

>  <URL> (1,426)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/07292114262D

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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
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,427)
1993

>  <Formula> (1,427)
C23H28O13

>  <MolWeight> (1,427)
512.46062

>  <Cat> (1,427)
S3765

>  <Name> (1,427)
Picroside II

>  <Synonyms> (1,427)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (1,427)
Immunology & Inflammation related

>  <Form> (1,427)
free base

>  <CAS> (1,427)
39012-20-9

>  <URL> (1,427)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S4754 Betulin.cdx
csChFnd80/07292114262D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,428)
1994

>  <Formula> (1,428)
C30H50O2

>  <MolWeight> (1,428)
442.7168

>  <Cat> (1,428)
S4754

>  <Name> (1,428)
Betulin

>  <Synonyms> (1,428)
betulinol, betuline, betulinic alcohol

>  <Target> (1,428)
Others

>  <Form> (1,428)
free base

>  <CAS> (1,428)
473-98-3

>  <URL> (1,428)
http://www.selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/07292114262D

 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> (1,429)
1995

>  <Formula> (1,429)
C22H18O10

>  <MolWeight> (1,429)
442.37232

>  <Cat> (1,429)
S3925

>  <Name> (1,429)
(-)-Epicatechin gallate

>  <Synonyms> (1,429)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (1,429)
Others

>  <Form> (1,429)
free base

>  <CAS> (1,429)
1257-08-5

>  <URL> (1,429)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/07292114262D

 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> (1,430)
1996

>  <Formula> (1,430)
C27H34O11

>  <MolWeight> (1,430)
534.55226

>  <Cat> (1,430)
S3926

>  <Name> (1,430)
Forsythin

>  <Synonyms> (1,430)
Phillyrin

>  <Target> (1,430)
Others

>  <Form> (1,430)
free base

>  <CAS> (1,430)
487-41-2

>  <URL> (1,430)
http://www.selleckchem.com/products/forsythin.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/07292114262D

 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
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>  <Mol_ID> (1,431)
1997

>  <Formula> (1,431)
C16H22O10

>  <MolWeight> (1,431)
374.33988

>  <Cat> (1,431)
S3927

>  <Name> (1,431)
Swertiamarin

>  <Synonyms> (1,431)
Swertiamarin

>  <Target> (1,431)
Others

>  <Form> (1,431)
free base

>  <CAS> (1,431)
17388-39-5

>  <URL> (1,431)
http://www.selleckchem.com/products/swertiamarin.html

$$$$
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csChFnd80/07292114262D

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>  <Mol_ID> (1,432)
1998

>  <Formula> (1,432)
C31H38O11

>  <MolWeight> (1,432)
586.62682

>  <Cat> (1,432)
S3928

>  <Name> (1,432)
Baccatin ¢ó

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
Others

>  <Form> (1,432)
free base

>  <CAS> (1,432)
27548-93-2

>  <URL> (1,432)
http://www.selleckchem.com/products/Baccatin-iii.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,433)
1999

>  <Formula> (1,433)
C24H26BrN3O3

>  <MolWeight> (1,433)
484.38554

>  <Cat> (1,433)
S4797

>  <Name> (1,433)
Nicergoline

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
Androgen Receptor

>  <Form> (1,433)
free base

>  <CAS> (1,433)
27848-84-6

>  <URL> (1,433)
http://www.selleckchem.com/products/nicergoline.html

$$$$
LY2109761.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,434)
2001

>  <Formula> (1,434)
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>  <Target> (1,434)
TGF-beta/Smad

>  <Form> (1,434)
Free Base

>  <CAS> (1,434)
700874-71-1 

>  <URL> (1,434)
http://www.selleckchem.com/products/ly2109761.html

$$$$
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>  <Mol_ID> (1,435)
2002

>  <Formula> (1,435)
C23H17FN6O

>  <MolWeight> (1,435)
412.4190832

>  <Cat> (1,435)
S2788

>  <Name> (1,435)
Capmatinib (INCB28060)

>  <Synonyms> (1,435)
N/A

>  <Target> (1,435)
c-Met 

>  <Form> (1,435)
Free Base

>  <CAS> (1,435)
1029712-80-8

>  <URL> (1,435)
http://www.selleckchem.com/products/incb28060.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,436)
2003

>  <Formula> (1,436)
C28H62Cl8N8

>  <MolWeight> (1,436)
794.46948

>  <Cat> (1,436)
S3013

>  <Name> (1,436)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (1,436)
AMD3100 

>  <Target> (1,436)
CXCR

>  <Form> (1,436)
Octahydrochloride 

>  <CAS> (1,436)
155148-31-5

>  <URL> (1,436)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Aloperine.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,437)
2004

>  <Formula> (1,437)
C15H24N2

>  <MolWeight> (1,437)
232.36446

>  <Cat> (1,437)
S2420

>  <Name> (1,437)
Aloperine

>  <Synonyms> (1,437)
N/A 

>  <Target> (1,437)
Others

>  <Form> (1,437)
Free Base

>  <CAS> (1,437)
56293-29-9

>  <URL> (1,437)
http://www.selleckchem.com/products/aloperine.html

$$$$
LY364947.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,438)
2005

>  <Formula> (1,438)
C17H12N4

>  <MolWeight> (1,438)
272.30398

>  <Cat> (1,438)
S2805

>  <Name> (1,438)
LY364947

>  <Synonyms> (1,438)
N/A

>  <Target> (1,438)
TGF-beta/Smad

>  <Form> (1,438)
Free Base

>  <CAS> (1,438)
396129-53-6

>  <URL> (1,438)
http://www.selleckchem.com/products/ly364947.html

$$$$
Leucovorin Calcium.cdx
csChFnd80/07292114262D

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    4.8624    6.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    8.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    8.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    6.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    8.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    8.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    8.9813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   10.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870   10.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994   11.0813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.4243    6.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    8.9813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5746   11.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7416   11.7805    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   11.0184    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6183    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7184    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,439)
2006

>  <Formula> (1,439)
C20H31CaN7O12

>  <MolWeight> (1,439)
601.57784

>  <Cat> (1,439)
S1236

>  <Name> (1,439)
Leucovorin Calcium Pentahydrate

>  <Synonyms> (1,439)
Calcium, Calcium Folinatc, Citrovorum Factor 

>  <Target> (1,439)
Others

>  <Form> (1,439)
Hydrate

>  <CAS> (1,439)
6035-45-6

>  <URL> (1,439)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

$$$$
Torin 1.cdx
csChFnd80/07292114262D

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    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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    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
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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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  9 11  2  0  0  0  0
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 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> (1,440)
2007

>  <Formula> (1,440)
C35H28F3N5O2

>  <MolWeight> (1,440)
607.6243296

>  <Cat> (1,440)
S2827

>  <Name> (1,440)
Torin 1

>  <Synonyms> (1,440)
N/A 

>  <Target> (1,440)
mTOR

>  <Form> (1,440)
Free Base

>  <CAS> (1,440)
1222998-36-8

>  <URL> (1,440)
http://www.selleckchem.com/products/torin-1.html

$$$$
Ibandronate sodium.cdx
csChFnd80/07292114262D

 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> (1,441)
2008

>  <Formula> (1,441)
C9H25NNaO8P2

>  <MolWeight> (1,441)
360.233992

>  <Cat> (1,441)
S3148

>  <Name> (1,441)
Ibandronate sodium

>  <Synonyms> (1,441)
N/A 

>  <Target> (1,441)
Others

>  <Form> (1,441)
Sodium

>  <CAS> (1,441)
138926-19-9

>  <URL> (1,441)
http://www.selleckchem.com/products/ibandronate-sodium.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/07292114262D

 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> (1,442)
2009

>  <Formula> (1,442)
C6H15ClN4O2

>  <MolWeight> (1,442)
210.6619

>  <Cat> (1,442)
S3174

>  <Name> (1,442)
L-Arginine HCl

>  <Synonyms> (1,442)
N/A 

>  <Target> (1,442)
NOS

>  <Form> (1,442)
HCl

>  <CAS> (1,442)
1119-34-2

>  <URL> (1,442)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Palonosetron HCl.cdx
csChFnd80/07292114262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    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
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    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> (1,443)
2011

>  <Formula> (1,443)
C19H25ClN2O

>  <MolWeight> (1,443)
332.8676

>  <Cat> (1,443)
S3050

>  <Name> (1,443)
Palonosetron HCl

>  <Synonyms> (1,443)
N/A 

>  <Target> (1,443)
5-HT Receptor

>  <Form> (1,443)
HCL

>  <CAS> (1,443)
135729-62-3

>  <URL> (1,443)
http://www.selleckchem.com/products/palonosetron-hcl.html

$$$$
TG 100713.cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 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> (1,444)
2012

>  <Formula> (1,444)
C12H10N6O

>  <MolWeight> (1,444)
254.2474

>  <Cat> (1,444)
S2870

>  <Name> (1,444)
TG 100713

>  <Synonyms> (1,444)
N/A

>  <Target> (1,444)
PI3K

>  <Form> (1,444)
Free Base

>  <CAS> (1,444)
925705-73-3

>  <URL> (1,444)
http://www.selleckchem.com/products/tg-100713.html

$$$$
Solifenacin succinate.cdx
csChFnd80/07292114262D

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    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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  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 13  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,445)
2013

>  <Formula> (1,445)
C27H32N2O6

>  <MolWeight> (1,445)
480.55278

>  <Cat> (1,445)
S3048

>  <Name> (1,445)
Solifenacin succinate

>  <Synonyms> (1,445)
N/A

>  <Target> (1,445)
AChR

>  <Form> (1,445)
Succinate

>  <CAS> (1,445)
242478-38-2

>  <URL> (1,445)
http://www.selleckchem.com/products/solifenacin-succinate.html

$$$$
KY02111.cdx
csChFnd80/07292114262D

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 20  1  0  0  0  0
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 23 25  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,446)
2015

>  <Formula> (1,446)
C18H17ClN2O3S

>  <MolWeight> (1,446)
376.85718

>  <Cat> (1,446)
S7096

>  <Name> (1,446)
KY02111

>  <Synonyms> (1,446)
N/A

>  <Target> (1,446)
Wnt/beta-catenin

>  <Form> (1,446)
Free Base

>  <CAS> (1,446)
1118807-13-8

>  <URL> (1,446)
https://www.selleckchem.com/products/ky02111.html

$$$$
IPA-3.cdx
csChFnd80/07292114262D

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  3 12  2  0  0  0  0
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  1  3  1  0  0  0  0
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 15 24  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,447)
2016

>  <Formula> (1,447)
C20H14O2S2

>  <MolWeight> (1,447)
350.45396

>  <Cat> (1,447)
S7093

>  <Name> (1,447)
IPA-3

>  <Synonyms> (1,447)
N/A

>  <Target> (1,447)
PAK

>  <Form> (1,447)
Free Base

>  <CAS> (1,447)
42521-82-4

>  <URL> (1,447)
https://www.selleckchem.com/products/ipa-3.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/07292114262D

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HDAC

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Free Base

>  <CAS> (1,448)
287383-59-9

>  <URL> (1,448)
https://www.selleckchem.com/products/scriptaid.html

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>  <Mol_ID> (1,449)
2018

>  <Formula> (1,449)
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PP2

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Src

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Free Base

>  <CAS> (1,449)
172889-27-9

>  <URL> (1,449)
https://www.selleckchem.com/products/pp2.html

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2019

>  <Formula> (1,450)
C17H13BrN4O

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369.21532

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S7039

>  <Name> (1,450)
PD168393

>  <Synonyms> (1,450)
N/A

>  <Target> (1,450)
EGFR

>  <Form> (1,450)
Free Base

>  <CAS> (1,450)
194423-15-9

>  <URL> (1,450)
https://www.selleckchem.com/products/pd168393.html

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PRT062607 (P505-15, PRT2607, BIIB057) HCl

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N/A

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Syk

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>  <CAS> (1,451)
1370261-97-4,1370261-96-3(free base)

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c-Myc

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Free Base

>  <CAS> (1,452)
403811-55-2

>  <URL> (1,452)
https://www.selleckchem.com/products/10058-f4.html

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Batimastat (BB-94)

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Batimastat

>  <Target> (1,453)
MMP

>  <Form> (1,453)
Free Base

>  <CAS> (1,453)
130370-60-4

>  <URL> (1,453)
https://www.selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,454)
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>  <Formula> (1,454)
C20H28N4O4

>  <MolWeight> (1,454)
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>  <Name> (1,454)
Ilomastat (GM6001, Galardin)

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
MMP

>  <Form> (1,454)
Free Base

>  <CAS> (1,454)
142880-36-2

>  <URL> (1,454)
https://www.selleckchem.com/products/gm6001.html

$$$$
EPZ004777.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,455)
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>  <Formula> (1,455)
C28H41N7O4

>  <MolWeight> (1,455)
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>  <Cat> (1,455)
S7353

>  <Name> (1,455)
EPZ004777

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
Histone Methyltransferase

>  <Form> (1,455)
Free Base

>  <CAS> (1,455)
1338466-77-5

>  <URL> (1,455)
https://www.selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
csChFnd80/07292114262D

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>  <Formula> (1,456)
C29H37N5O3

>  <MolWeight> (1,456)
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>  <Cat> (1,456)
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>  <Name> (1,456)
XL888

>  <Synonyms> (1,456)
N/A

>  <Target> (1,456)
HSP (e.g. HSP90)

>  <Form> (1,456)
Free Base

>  <CAS> (1,456)
1149705-71-4

>  <URL> (1,456)
https://www.selleckchem.com/products/xl888.html

$$$$
p276-00.cdx
csChFnd80/07292114262D

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CDK

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HCl

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PP1.cdx
csChFnd80/07292114262D

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Src

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172889-26-8

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http://www.selleckchem.com/products/pp1.html

$$$$
CGK 733.cdx
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CGK 733

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ATM/ATR

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Free Base

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905973-89-9

>  <URL> (1,459)
http://www.selleckchem.com/products/cgk-733.html

$$$$
Amprolium HCl.cdx
csChFnd80/07292114262D

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Amprolium HCl

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Vitamin

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Hydrochloride

>  <CAS> (1,460)
137-88-2

>  <URL> (1,460)
http://www.selleckchem.com/products/amprolium-hcl.html

$$$$
LDK378.cdx
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ALK

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1032900-25-6

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http://www.selleckchem.com/products/ldk378.html

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CDK

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1231930-82-7

>  <URL> (1,462)
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DUB

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30675-13-9

>  <URL> (1,463)
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CDK

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220036-08-8

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314245-33-5

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    5.7489    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9894    4.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229   13.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7847   14.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   15.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   15.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.2622    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
  8  9  2  0  0  0  0
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 11  7  1  0  0  0  0
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  9 13  1  0  0  0  0
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 14 15  2  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
M  END
>  <Mol_ID> (1,466)
2037

>  <Formula> (1,466)
C23H27N5

>  <MolWeight> (1,466)
373.49398

>  <Cat> (1,466)
S7092

>  <Name> (1,466)
SANT-1

>  <Synonyms> (1,466)
N/A

>  <Target> (1,466)
Smoothened

>  <Form> (1,466)
Free Base

>  <CAS> (1,466)
304909-07-7

>  <URL> (1,466)
http://www.selleckchem.com/products/sant-1.html

$$$$
Ceftriaxone sodium trihydrate.cdx
csChFnd80/07292114262D

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   10.7983    3.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4983    4.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8235    1.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
A   39
3.5H2O
M  END
>  <Mol_ID> (1,467)
2038

>  <Formula> (1,467)
C18H16N8Na2O7RS3

>  <MolWeight> (1,467)
598.54358

>  <Cat> (1,467)
S4158

>  <Name> (1,467)
Ceftriaxone Sodium Trihydrate

>  <Synonyms> (1,467)
N/A

>  <Target> (1,467)
Antifection

>  <Form> (1,467)
Free Base

>  <CAS> (1,467)
104376-79-6

>  <URL> (1,467)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/07292114262D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0615    8.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,468)
2039

>  <Formula> (1,468)
C18H32ClN3O8P2

>  <MolWeight> (1,468)
515.862502

>  <Cat> (1,468)
S4157

>  <Name> (1,468)
Chloroquine Phosphate

>  <Synonyms> (1,468)
N/A

>  <Target> (1,468)
Others

>  <Form> (1,468)
Diphosphate

>  <CAS> (1,468)
50-63-5

>  <URL> (1,468)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
BAM 7.cdx
csChFnd80/07292114262D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,469)
2043

>  <Formula> (1,469)
C21H19N5O2S

>  <MolWeight> (1,469)
405.47286

>  <Cat> (1,469)
S7105

>  <Name> (1,469)
BAM7

>  <Synonyms> (1,469)
BAX Activator Molecule 7

>  <Target> (1,469)
Bcl-2

>  <Form> (1,469)
Free Base

>  <CAS> (1,469)
331244-89-4

>  <URL> (1,469)
http://www.selleckchem.com/products/bam7.html

$$$$
CNX-2006.cdx
csChFnd80/07292114262D

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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EGFR

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1375465-09-0

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http://www.selleckchem.com/products/cnx-2006.html

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GZD824 Dimesylate 

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N/A

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Bcr-Abl

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1421783-64-3

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Proteasome

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Free Base

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668467-91-2

>  <URL> (1,472)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
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ROCK

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Free Base

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1342278-01-6

>  <URL> (1,473)
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IDH-C35

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Dehydrogenase

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1355326-35-0

>  <URL> (1,474)
http://www.selleckchem.com/products/agi-5198.html

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untitled.cdx
csChFnd80/07292114262D

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C24H25ClN6O

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AZD3463

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N/A

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ALK

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Free Base

>  <CAS> (1,475)
1356962-20-3

>  <URL> (1,475)
http://www.selleckchem.com/products/azd3463.html

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csChFnd80/07292114262D

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P5091 (P005091)

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DUB

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882257-11-6

>  <URL> (1,476)
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S3982 Batyl alcohol.cdx
csChFnd80/07292114262D

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2052

>  <Formula> (1,477)
C21H44O3

>  <MolWeight> (1,477)
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>  <Cat> (1,477)
S3982

>  <Name> (1,477)
Batyl alcohol

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Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

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Immunology & Inflammation related

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free base

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544-62-7

>  <URL> (1,477)
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M  END
>  <Mol_ID> (1,478)
2056

>  <Formula> (1,478)
C21H20O8

>  <MolWeight> (1,478)
400.3787

>  <Cat> (1,478)
S3908

>  <Name> (1,478)
4'-Demethylpodophyllotoxin

>  <Synonyms> (1,478)
N/A

>  <Target> (1,478)
Others

>  <Form> (1,478)
free base

>  <CAS> (1,478)
40505-27-9

>  <URL> (1,478)
http://www.selleckchem.com/products/4-demethylpodophyllotoxin.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,479)
2059

>  <Formula> (1,479)
C15H14O7

>  <MolWeight> (1,479)
306.26746

>  <Cat> (1,479)
S3922

>  <Name> (1,479)
(-)-epigallocatechin

>  <Synonyms> (1,479)
N/A

>  <Target> (1,479)
Others

>  <Form> (1,479)
free base

>  <CAS> (1,479)
970-74-1

>  <URL> (1,479)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,480)
2060

>  <Formula> (1,480)
C42H72O14

>  <MolWeight> (1,480)
801.01268

>  <Cat> (1,480)
S3923

>  <Name> (1,480)
Ginsenoside Rg1

>  <Synonyms> (1,480)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (1,480)
Others

>  <Form> (1,480)
free base

>  <CAS> (1,480)
22427-39-0

>  <URL> (1,480)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/07292114262D

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    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (1,481)
2061

>  <Formula> (1,481)
C54H92O23

>  <MolWeight> (1,481)
1109.29448

>  <Cat> (1,481)
S3924

>  <Name> (1,481)
Ginsenoside Rb1

>  <Synonyms> (1,481)
Gypenoside ¢ó

>  <Target> (1,481)
Others

>  <Form> (1,481)
free base

>  <CAS> (1,481)
41753-43-9

>  <URL> (1,481)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/07292114262D

 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
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    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
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 10  5  1  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,482)
2062

>  <Formula> (1,482)
C21H20O8

>  <MolWeight> (1,482)
400.3787

>  <Cat> (1,482)
S2254

>  <Name> (1,482)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (1,482)
DMEP

>  <Target> (1,482)
Microtubule Associated

>  <Form> (1,482)
free base

>  <CAS> (1,482)
6559-91-7

>  <URL> (1,482)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3868 Harmine.cdx
csChFnd80/07292114262D

 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> (1,483)
2068

>  <Formula> (1,483)
C13H12N2O

>  <MolWeight> (1,483)
212.24718

>  <Cat> (1,483)
S3868

>  <Name> (1,483)
Harmine

>  <Synonyms> (1,483)
telepathine

>  <Target> (1,483)
PPAR¦Ã,MAO-A

>  <Form> (1,483)
free base

>  <CAS> (1,483)
442-51-3

>  <URL> (1,483)
http://www.selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/07292114262D

 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> (1,484)
2069

>  <Formula> (1,484)
C8H8O4

>  <MolWeight> (1,484)
168.14672

>  <Cat> (1,484)
S3869

>  <Name> (1,484)
Methyl protocatechuate

>  <Synonyms> (1,484)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (1,484)
Others

>  <Form> (1,484)
free base

>  <CAS> (1,484)
2150-43-8

>  <URL> (1,484)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/07292114262D

 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> (1,485)
2072

>  <Formula> (1,485)
C6H15NO9S

>  <MolWeight> (1,485)
277.2496

>  <Cat> (1,485)
S3850

>  <Name> (1,485)
Glucosamine sulfate

>  <Synonyms> (1,485)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (1,485)
Others

>  <Form> (1,485)
sulfate

>  <CAS> (1,485)
29031-19-4

>  <URL> (1,485)
http://www.selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3851 Camphor.cdx
csChFnd80/07292114262D

 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> (1,486)
2073

>  <Formula> (1,486)
C10H16O

>  <MolWeight> (1,486)
152.23344

>  <Cat> (1,486)
S3851

>  <Name> (1,486)
Camphor

>  <Synonyms> (1,486)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (1,486)
Others

>  <Form> (1,486)
free base

>  <CAS> (1,486)
76-22-2

>  <URL> (1,486)
http://www.selleckchem.com/products/camphor.html

$$$$
S3856 Allantoin.cdx
csChFnd80/07292114262D

 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> (1,487)
2076

>  <Formula> (1,487)
C4H6N4O3

>  <MolWeight> (1,487)
158.11544

>  <Cat> (1,487)
S3856

>  <Name> (1,487)
Allantoin

>  <Synonyms> (1,487)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (1,487)
Others

>  <Form> (1,487)
free base

>  <CAS> (1,487)
97-59-6

>  <URL> (1,487)
http://www.selleckchem.com/products/allantoin.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/07292114262D

  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> (1,488)
2077

>  <Formula> (1,488)
C7H8O2

>  <MolWeight> (1,488)
124.13722

>  <Cat> (1,488)
S3857

>  <Name> (1,488)
4-Hydroxybenzyl alcohol

>  <Synonyms> (1,488)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (1,488)
Others

>  <Form> (1,488)
free base

>  <CAS> (1,488)
623-05-2

>  <URL> (1,488)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/07292114262D

 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> (1,489)
2080

>  <Formula> (1,489)
C30H50O5

>  <MolWeight> (1,489)
490.715

>  <Cat> (1,489)
S3894

>  <Name> (1,489)
Cycloastragenol

>  <Synonyms> (1,489)
Cyclogalegigenin, Astramembrangenin

>  <Target> (1,489)
telomerase

>  <Form> (1,489)
free base

>  <CAS> (1,489)
84605-18-5

>  <URL> (1,489)
http://www.selleckchem.com/products/cycloastragenol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/07292114262D

 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> (1,490)
2081

>  <Formula> (1,490)
C15H24N2O

>  <MolWeight> (1,490)
248.36386

>  <Cat> (1,490)
S3895

>  <Name> (1,490)
Sophoridine

>  <Synonyms> (1,490)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (1,490)
Others

>  <Form> (1,490)
free base

>  <CAS> (1,490)
6882-68-4

>  <URL> (1,490)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3896 DACH-BOC.cdx
csChFnd80/07292114262D

 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> (1,491)
2082

>  <Formula> (1,491)
C11H22N2O2

>  <MolWeight> (1,491)
214.30458

>  <Cat> (1,491)
S3896

>  <Name> (1,491)
(1R,2R)-trans-N-Boc-1,2-cyclohexanediamine

>  <Synonyms> (1,491)
N/A

>  <Target> (1,491)
Others

>  <Form> (1,491)
free base

>  <CAS> (1,491)
146504-07-6

>  <URL> (1,491)
http://www.selleckchem.com/products/1r-2r-trans-n-boc-1-2-cyclohexanediamine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/07292114262D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 14 18  1  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
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
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 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> (1,492)
2083

>  <Formula> (1,492)
C21H24O6

>  <MolWeight> (1,492)
372.41166

>  <Cat> (1,492)
S3897

>  <Name> (1,492)
(-)-Arctigenin

>  <Synonyms> (1,492)
N/A

>  <Target> (1,492)
Others

>  <Form> (1,492)
free base

>  <CAS> (1,492)
7770-78-7

>  <URL> (1,492)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (1,493)
2084

>  <Formula> (1,493)
C20H16N2O5

>  <MolWeight> (1,493)
364.35144

>  <Cat> (1,493)
S3898

>  <Name> (1,493)
Hydroxy Camptothecine

>  <Synonyms> (1,493)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (1,493)
DNA topoisomerase I

>  <Form> (1,493)
free base

>  <CAS> (1,493)
64439-81-2

>  <URL> (1,493)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/07292114262D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    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
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M  END
>  <Mol_ID> (1,494)
2085

>  <Formula> (1,494)
C30H48O4

>  <MolWeight> (1,494)
472.69972

>  <Cat> (1,494)
S3899

>  <Name> (1,494)
Hederagenin

>  <Synonyms> (1,494)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (1,494)
Others

>  <Form> (1,494)
free base

>  <CAS> (1,494)
465-99-6

>  <URL> (1,494)
http://www.selleckchem.com/products/hederagenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/07292114262D

 37 41  0  0  0  0  0  0  0  0999 V2000
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  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
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  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
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 28 11  1  0  0  0  0
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 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 26 22  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,495)
2086

>  <Formula> (1,495)
C30H46O3

>  <MolWeight> (1,495)
454.68444

>  <Cat> (1,495)
S3900

>  <Name> (1,495)
Betulonic acid

>  <Synonyms> (1,495)
Liquidambaric acid

>  <Target> (1,495)
Others

>  <Form> (1,495)
free base

>  <CAS> (1,495)
4481-62-3

>  <URL> (1,495)
http://www.selleckchem.com/products/betulonic-acid.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/07292114262D

 36 40  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
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 14  3  1  0  0  0  0
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  3  7  1  0  0  0  0
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 12  4  1  0  0  0  0
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  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 18  5  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
 16  6  1  0  0  0  0
 20  6  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  6  0  0  0
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  8 35  1  6  0  0  0
 19  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  1  0  0  0  0
 22 11  2  0  0  0  0
 27 11  1  0  0  0  0
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 21 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1,496)
2087

>  <Formula> (1,496)
C30H46O3

>  <MolWeight> (1,496)
454.68444

>  <Cat> (1,496)
S3902

>  <Name> (1,496)
Ursonic acid

>  <Synonyms> (1,496)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966

>  <Target> (1,496)
Others

>  <Form> (1,496)
free base

>  <CAS> (1,496)
6246-46-4

>  <URL> (1,496)
http://www.selleckchem.com/products/ursonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/07292114262D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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 13  5  1  0  0  0  0
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 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (1,497)
2088

>  <Formula> (1,497)
C16H17NO4

>  <MolWeight> (1,497)
287.31048

>  <Cat> (1,497)
S3903

>  <Name> (1,497)
Lycorine

>  <Synonyms> (1,497)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (1,497)
acetylcholinesterase 

>  <Form> (1,497)
free base

>  <CAS> (1,497)
476-28-8

>  <URL> (1,497)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/07292114262D

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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> (1,498)
2089

>  <Formula> (1,498)
C16H14O4

>  <MolWeight> (1,498)
270.27996

>  <Cat> (1,498)
S3904

>  <Name> (1,498)
Isoimperatorin

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
Others

>  <Form> (1,498)
free base

>  <CAS> (1,498)
482-45-1

>  <URL> (1,498)
http://www.selleckchem.com/products/isoimperatorin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/07292114262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,499)
2090

>  <Formula> (1,499)
C20H30O3

>  <MolWeight> (1,499)
318.4504

>  <Cat> (1,499)
S3905

>  <Name> (1,499)
Iso-Steviol

>  <Synonyms> (1,499)
N/A

>  <Target> (1,499)
Others

>  <Form> (1,499)
free base

>  <CAS> (1,499)
27975-19-5

>  <URL> (1,499)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S3876 Indigo.cdx
csChFnd80/07292114262D

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    4.1890    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    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  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  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 12  2  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
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,500)
2091

>  <Formula> (1,500)
C16H10N2O2

>  <MolWeight> (1,500)
262.2628

>  <Cat> (1,500)
S3876

>  <Name> (1,500)
Indigo

>  <Synonyms> (1,500)
Indigotin

>  <Target> (1,500)
Others

>  <Form> (1,500)
free base

>  <CAS> (1,500)
482-89-3

>  <URL> (1,500)
http://www.selleckchem.com/products/indigo.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/07292114262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,501)
2092

>  <Formula> (1,501)
C10H12O2

>  <MolWeight> (1,501)
164.20108

>  <Cat> (1,501)
S4761

>  <Name> (1,501)
Thymoquinone

>  <Synonyms> (1,501)
N/A

>  <Target> (1,501)
Others

>  <Form> (1,501)
free base

>  <CAS> (1,501)
490-91-5

>  <URL> (1,501)
http://www.selleckchem.com/products/thymoquinone.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/07292114262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4232    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    5.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    4.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,502)
2094

>  <Formula> (1,502)
C22H22O11

>  <MolWeight> (1,502)
462.40348

>  <Cat> (1,502)
S3818

>  <Name> (1,502)
Tectoridin

>  <Synonyms> (1,502)
Shekanin

>  <Target> (1,502)
Others

>  <Form> (1,502)
free base

>  <CAS> (1,502)
611-40-5

>  <URL> (1,502)
http://www.selleckchem.com/products/tectoridin.html

$$$$
S4800 Daminozide.cdx
csChFnd80/07292114262D

 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> (1,503)
2098

>  <Formula> (1,503)
C6H12N2O3

>  <MolWeight> (1,503)
160.17108

>  <Cat> (1,503)
S4800

>  <Name> (1,503)
Daminozide

>  <Synonyms> (1,503)
Aminozide, Succinic Acid

>  <Target> (1,503)
PHF8,KDM2A 

>  <Form> (1,503)
free base

>  <CAS> (1,503)
1596-84-5

>  <URL> (1,503)
http://www.selleckchem.com/products/daminozide.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/07292114262D

 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> (1,504)
2100

>  <Formula> (1,504)
C15H14O4

>  <MolWeight> (1,504)
258.26926

>  <Cat> (1,504)
S4779

>  <Name> (1,504)
Menadiol Diacetate

>  <Synonyms> (1,504)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (1,504)
Others

>  <Form> (1,504)
free base

>  <CAS> (1,504)
573-20-6

>  <URL> (1,504)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/07292114262D

 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> (1,505)
2102

>  <Formula> (1,505)
C10H12O4

>  <MolWeight> (1,505)
196.19988

>  <Cat> (1,505)
S4781

>  <Name> (1,505)
Xanthoxyline

>  <Synonyms> (1,505)
Brevifolin

>  <Target> (1,505)
Others

>  <Form> (1,505)
free base

>  <CAS> (1,505)
90-24-4

>  <URL> (1,505)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/07292114262D

 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> (1,506)
2104

>  <Formula> (1,506)
C8H7NS

>  <MolWeight> (1,506)
149.21288

>  <Cat> (1,506)
S4783

>  <Name> (1,506)
Benzyl isothiocyanate

>  <Synonyms> (1,506)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (1,506)
Others

>  <Form> (1,506)
free base

>  <CAS> (1,506)
622-78-6

>  <URL> (1,506)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/07292114262D

 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> (1,507)
2106

>  <Formula> (1,507)
C6H6N2O2

>  <MolWeight> (1,507)
138.12404

>  <Cat> (1,507)
S4785

>  <Name> (1,507)
Nicotinamide N-oxide

>  <Synonyms> (1,507)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (1,507)
Others

>  <Form> (1,507)
free base

>  <CAS> (1,507)
1986-81-8

>  <URL> (1,507)
http://www.selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/07292114262D

 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> (1,508)
2107

>  <Formula> (1,508)
C10H12O5

>  <MolWeight> (1,508)
212.19928

>  <Cat> (1,508)
S4787

>  <Name> (1,508)
Methyl syringate

>  <Synonyms> (1,508)
Syringic Acid Methyl Ester

>  <Target> (1,508)
TRPA1 

>  <Form> (1,508)
free base

>  <CAS> (1,508)
884-35-5

>  <URL> (1,508)
http://www.selleckchem.com/products/methyl-syringate.html

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/07292114262D

 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
 11 12  1  0  0  0  0
 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> (1,509)
2108

>  <Formula> (1,509)
C11H12N2O3

>  <MolWeight> (1,509)
220.22458

>  <Cat> (1,509)
S4769

>  <Name> (1,509)
L-5-Hydroxytryptophan

>  <Synonyms> (1,509)
L-oxitriptan

>  <Target> (1,509)
Others

>  <Form> (1,509)
free base

>  <CAS> (1,509)
895096

>  <URL> (1,509)
http://www.selleckchem.com/products/l-5-hydroxytryptophan.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/07292114262D

 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> (1,510)
2109

>  <Formula> (1,510)
C10H12O2

>  <MolWeight> (1,510)
164.20108

>  <Cat> (1,510)
S4771

>  <Name> (1,510)
¦Â-thujaplicin

>  <Synonyms> (1,510)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (1,510)
Others

>  <Form> (1,510)
free base

>  <CAS> (1,510)
499-44-5

>  <URL> (1,510)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/07292114262D

 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> (1,511)
2110

>  <Formula> (1,511)
C12H16O3

>  <MolWeight> (1,511)
208.25364

>  <Cat> (1,511)
S4772

>  <Name> (1,511)
alpha-Asarone

>  <Synonyms> (1,511)
trans-Asarone

>  <Target> (1,511)
Others

>  <Form> (1,511)
free base

>  <CAS> (1,511)
2883-98-9

>  <URL> (1,511)
http://www.selleckchem.com/products/alpha-asarone.html

$$$$
S4773 Adrenosterone.cdx
csChFnd80/07292114262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8506    2.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6417    2.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0783    2.1813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8200    4.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    2.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0783    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    5.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    4.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6448    2.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    4.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322    5.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4341    3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    6.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    3.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  6  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  1  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,512)
2111

>  <Formula> (1,512)
C19H24O3

>  <MolWeight> (1,512)
300.39206

>  <Cat> (1,512)
S4773

>  <Name> (1,512)
Adrenosterone

>  <Synonyms> (1,512)
Reichstein's substance G, 11-ketoandrostenedione, 11-oxoandrostenedione

>  <Target> (1,512)
Others

>  <Form> (1,512)
free base

>  <CAS> (1,512)
382-45-6

>  <URL> (1,512)
http://www.selleckchem.com/products/adrenosterone.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/07292114262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,513)
2115

>  <Formula> (1,513)
C11H8O3

>  <MolWeight> (1,513)
188.17942

>  <Cat> (1,513)
S4777

>  <Name> (1,513)
Plumbagin

>  <Synonyms> (1,513)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (1,513)
Others

>  <Form> (1,513)
free base

>  <CAS> (1,513)
481-42-5

>  <URL> (1,513)
http://www.selleckchem.com/products/plumbagin.html

$$$$
S3830 Protodioscin.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (1,514)
2117

>  <Formula> (1,514)
C51H84O22

>  <MolWeight> (1,514)
1049.19946

>  <Cat> (1,514)
S3830

>  <Name> (1,514)
Protodioscin

>  <Synonyms> (1,514)
Furostanol I

>  <Target> (1,514)
Androgen Receptor

>  <Form> (1,514)
free base

>  <CAS> (1,514)
55056-80-9

>  <URL> (1,514)
http://www.selleckchem.com/products/protodioscin.html

$$$$
S4794 Drostanolone Propionate.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (1,515)
2118

>  <Formula> (1,515)
C23H36O3

>  <MolWeight> (1,515)
360.53014

>  <Cat> (1,515)
S4794

>  <Name> (1,515)
Drostanolone Propionate

>  <Synonyms> (1,515)
dromostanolone propionate, NSC-12198, Drostanolone 17¦Â-propionate

>  <Target> (1,515)
Androgen Receptor

>  <Form> (1,515)
free base

>  <CAS> (1,515)
521-12-0

>  <URL> (1,515)
http://www.selleckchem.com/products/drostanolone-propionate.html

$$$$
S4795 Trenbolone acetate.cdx
csChFnd80/07292114262D

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   10.4049    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2962    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  1  0  0  0
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M  END
>  <Mol_ID> (1,516)
2119

>  <Formula> (1,516)
C20H24O3

>  <MolWeight> (1,516)
312.40276

>  <Cat> (1,516)
S4795

>  <Name> (1,516)
Trenbolone acetate

>  <Synonyms> (1,516)
RU-1697, Trenbolone 17¦Â-acetate

>  <Target> (1,516)
Androgen Receptor

>  <Form> (1,516)
free base

>  <CAS> (1,516)
10161-34-9

>  <URL> (1,516)
http://www.selleckchem.com/products/trenbolone-acetate.html

$$$$
S4807 Uracil 1-¦Â-D-arabinofuranoside.cdx
csChFnd80/07292114262D

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    2.9238    4.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,517)
2132

>  <Formula> (1,517)
C9H12N2O6

>  <MolWeight> (1,517)
244.20138

>  <Cat> (1,517)
S4807

>  <Name> (1,517)
Uracil 1-¦Â-D-arabinofuranoside

>  <Synonyms> (1,517)
Spongouridine, Arauridine, 1-beta-D-Arabinofuranosyluracil, Ara-U

>  <Target> (1,517)
Others

>  <Form> (1,517)
free base

>  <CAS> (1,517)
3083-77-0

>  <URL> (1,517)
http://www.selleckchem.com/products/uracil-1-beta-d-arabinofuranoside.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/07292114262D

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111118  1  0  0  0  0
115119  1  0  0  0  0
115120  1  0  0  0  0
116121  1  0  0  0  0
116119  2  0  0  0  0
119122  1  0  0  0  0
M  END
>  <Mol_ID> (1,518)
2135

>  <Formula> (1,518)
C76H52O46

>  <MolWeight> (1,518)
1701.19848

>  <Cat> (1,518)
S3951

>  <Name> (1,518)
Tannic acid

>  <Synonyms> (1,518)
Gallotannic acid

>  <Target> (1,518)
CXCR4 

>  <Form> (1,518)
free base

>  <CAS> (1,518)
1401-55-4

>  <URL> (1,518)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/07292114262D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,519)
2136

>  <Formula> (1,519)
C15H10O2

>  <MolWeight> (1,519)
222.2387

>  <Cat> (1,519)
S3967

>  <Name> (1,519)
Flavone

>  <Synonyms> (1,519)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (1,519)
Others

>  <Form> (1,519)
free base

>  <CAS> (1,519)
525-82-6

>  <URL> (1,519)
http://www.selleckchem.com/products/flavone.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/07292114262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,520)
2141

>  <Formula> (1,520)
C8H11NO3

>  <MolWeight> (1,520)
169.17784

>  <Cat> (1,520)
S3980

>  <Name> (1,520)
Pyridoxine

>  <Synonyms> (1,520)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (1,520)
Others

>  <Form> (1,520)
free base

>  <CAS> (1,520)
65-23-6

>  <URL> (1,520)
http://www.selleckchem.com/products/pyridoxine.html

$$$$
S5009 Brivudine.cdx
csChFnd80/07292114262D

 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> (1,521)
2146

>  <Formula> (1,521)
C11H13BrN2O5

>  <MolWeight> (1,521)
333.13532

>  <Cat> (1,521)
S5009

>  <Name> (1,521)
Brivudine

>  <Synonyms> (1,521)
BVDU

>  <Target> (1,521)
Antifection

>  <Form> (1,521)
free base

>  <CAS> (1,521)
69304-47-8

>  <URL> (1,521)
http://www.selleckchem.com/products/brivudine.html

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/07292114262D

 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> (1,522)
2149

>  <Formula> (1,522)
C11H12N2O2

>  <MolWeight> (1,522)
204.22518

>  <Cat> (1,522)
S3987

>  <Name> (1,522)
L-Tryptophan

>  <Synonyms> (1,522)
N/A

>  <Target> (1,522)
Others

>  <Form> (1,522)
free base

>  <CAS> (1,522)
73-22-3

>  <URL> (1,522)
http://www.selleckchem.com/products/l-tryptophan.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/07292114262D

 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> (1,523)
2150

>  <Formula> (1,523)
C9H10N4O4

>  <MolWeight> (1,523)
238.2001

>  <Cat> (1,523)
S3988

>  <Name> (1,523)
Theophylline-7-acetic acid

>  <Synonyms> (1,523)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (1,523)
adenosine receptor

>  <Form> (1,523)
free base

>  <CAS> (1,523)
652-37-9

>  <URL> (1,523)
http://www.selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/07292114262D

 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> (1,524)
2157

>  <Formula> (1,524)
C8H14O2S2

>  <MolWeight> (1,524)
206.32556

>  <Cat> (1,524)
S3996

>  <Name> (1,524)
Thioctic acid

>  <Synonyms> (1,524)
DL-¦Á-Lipoic Acid

>  <Target> (1,524)
Others

>  <Form> (1,524)
free base

>  <CAS> (1,524)
1077-28-7

>  <URL> (1,524)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/07292114262D

 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> (1,525)
2159

>  <Formula> (1,525)
C8H14O2S2

>  <MolWeight> (1,525)
206.32556

>  <Cat> (1,525)
S3998

>  <Name> (1,525)
(+)-¦Á-Lipoic acid

>  <Synonyms> (1,525)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (1,525)
Others

>  <Form> (1,525)
free base

>  <CAS> (1,525)
1200-22-2

>  <URL> (1,525)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4817 Atenolol.cdx
csChFnd80/07292114262D

 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
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    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
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   13.3452    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,526)
2162

>  <Formula> (1,526)
C14H22N2O3

>  <MolWeight> (1,526)
266.33608

>  <Cat> (1,526)
S4817

>  <Name> (1,526)
Atenolol

>  <Synonyms> (1,526)
Tenormin, Normiten, Blokium

>  <Target> (1,526)
¦Â1 receptor,¦Â2 receptor

>  <Form> (1,526)
free base

>  <CAS> (1,526)
29122-68-7

>  <URL> (1,526)
http://www.selleckchem.com/products/atenolol.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/07292114262D

 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
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   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
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   10.2741    3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6661    3.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4918    4.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9255    5.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   18.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 14 19  1  0  0  0  0
 16 30  1  0  0  0  0
 19  1  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
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,527)
2163

>  <Formula> (1,527)
C21H37ClN4O8S

>  <MolWeight> (1,527)
541.05848

>  <Cat> (1,527)
S4838

>  <Name> (1,527)
Acotiamide hydrochloride

>  <Synonyms> (1,527)
YM-443 HCl, Z-338 HCl

>  <Target> (1,527)
acetylcholinesterase

>  <Form> (1,527)
hydrochloride trihydrate

>  <CAS> (1,527)
773092-05-0

>  <URL> (1,527)
http://www.selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S5007 Delamanid.cdx
csChFnd80/07292114262D

 38 42  0  0  0  0  0  0  0  0999 V2000
    3.6373    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    4.2544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3329    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4023    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7717    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1305    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.1305    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3429    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5544    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
  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  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 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 27  2  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 30 35  1  0  0  0  0
 24 38  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,528)
2167

>  <Formula> (1,528)
C25H25F3N4O6

>  <MolWeight> (1,528)
534.4844096

>  <Cat> (1,528)
S5007

>  <Name> (1,528)
Delamanid

>  <Synonyms> (1,528)
OPC-67683

>  <Target> (1,528)
Others

>  <Form> (1,528)
free base

>  <CAS> (1,528)
681492-22-8

>  <URL> (1,528)
http://www.selleckchem.com/products/delamanid.html

$$$$
S3879 kaempferide.cdx
csChFnd80/07292114262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,529)
2169

>  <Formula> (1,529)
C16H12O6

>  <MolWeight> (1,529)
300.26288

>  <Cat> (1,529)
S3879

>  <Name> (1,529)
kaempferide

>  <Synonyms> (1,529)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (1,529)
Others

>  <Form> (1,529)
free base

>  <CAS> (1,529)
491-54-3
491-54-3

>  <URL> (1,529)
http://selleckchem.com/products/kaempferide.html

$$$$
S4980 Anamorelin.cdx
csChFnd80/07292114262D

 40 43  0  0  0  0  0  0  0  0999 V2000
   10.4026    3.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1617    2.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    4.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7198    3.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    7.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    9.7816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,530)
2171

>  <Formula> (1,530)
C31H42N6O3

>  <MolWeight> (1,530)
546.70358

>  <Cat> (1,530)
S4980

>  <Name> (1,530)
Anamorelin

>  <Synonyms> (1,530)
ONO-7643, RC-1291, ST-1291

>  <Target> (1,530)
Others

>  <Form> (1,530)
free base

>  <CAS> (1,530)
249921-19-5

>  <URL> (1,530)
http://selleckchem.com/products/anamorelin.html

$$$$
S4867 Propacetamol hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,531)
2175

>  <Formula> (1,531)
C14H21ClN2O3

>  <MolWeight> (1,531)
300.78114

>  <Cat> (1,531)
S4867

>  <Name> (1,531)
Propacetamol hydrochloride

>  <Synonyms> (1,531)
N/A

>  <Target> (1,531)
Others

>  <Form> (1,531)
hydrochloride 

>  <CAS> (1,531)
66532-86-3

>  <URL> (1,531)
http://selleckchem.com/products/propacetamol-hydrochloride.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,532)
2176

>  <Formula> (1,532)
C32H29F5N3NaO5

>  <MolWeight> (1,532)
653.571546

>  <Cat> (1,532)
S4896

>  <Name> (1,532)
Elagolix Sodium

>  <Synonyms> (1,532)
NBI-56418, ABT-620

>  <Target> (1,532)
Estrogen/progestogen Receptor

>  <CAS> (1,532)
832720-36-2

>  <URL> (1,532)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S4988 Tiamulin fumarate.cdx
csChFnd80/07292114262D

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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 22 29  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 32  1  6  0  0  0
 23 34  1  6  0  0  0
 29 35  2  0  0  0  0
 23 36  1  0  0  0  0
 26 37  1  1  0  0  0
 28 38  1  1  0  0  0
 27 39  1  6  0  0  0
 40 41  2  0  0  0  0
 26 40  1  0  0  0  0
 24 12  1  1  0  0  0
 34 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,533)
2178

>  <Formula> (1,533)
C32H51NO8S

>  <MolWeight> (1,533)
609.81424

>  <Cat> (1,533)
S4988

>  <Name> (1,533)
Tiamulin fumarate

>  <Synonyms> (1,533)
N/A

>  <Target> (1,533)
Others

>  <Form> (1,533)
fumarate

>  <CAS> (1,533)
55297-96-6

>  <URL> (1,533)
http://selleckchem.com/products/tiamulin-fumarate.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/07292114262D

  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> (1,534)
2179

>  <Formula> (1,534)
C2H5NO3R

>  <MolWeight> (1,534)
91.066

>  <Cat> (1,534)
S4989

>  <Name> (1,534)
AOA hemihydrochloride

>  <Synonyms> (1,534)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (1,534)
Transferase

>  <Form> (1,534)
hemihydrochloride

>  <CAS> (1,534)
2921-14-4

>  <URL> (1,534)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/07292114262D

 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> (1,535)
2180

>  <Formula> (1,535)
C10H14O2

>  <MolWeight> (1,535)
166.21696

>  <Cat> (1,535)
S4990

>  <Name> (1,535)
TBHQ

>  <Synonyms> (1,535)
Tert-butylhydroquinone

>  <Target> (1,535)
Nrf2

>  <Form> (1,535)
free base

>  <CAS> (1,535)
1948-33-0

>  <URL> (1,535)
http://selleckchem.com/products/tbhq.html

$$$$
S5023 Nadolol.cdx
csChFnd80/07292114262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4557    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    5.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9037    7.3835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    3.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    5.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    8.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    1.8153    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6145    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    1.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,536)
2181

>  <Formula> (1,536)
C17H27NO4

>  <MolWeight> (1,536)
309.40058

>  <Cat> (1,536)
S5023

>  <Name> (1,536)
Nadolol

>  <Synonyms> (1,536)
Corgard, Solgol, Anabet

>  <Target> (1,536)
Androgen Receptor

>  <Form> (1,536)
free base

>  <CAS> (1,536)
42200-33-9

>  <URL> (1,536)
http://selleckchem.com/products/nadolol.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/07292114262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6274    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    4.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    0.7203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3279    0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    2.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5054    0.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3496    2.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8848    2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7177    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7294    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9350    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  6  0  0  0
 25 27  1  0  0  0  0
 27 30  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,537)
2182

>  <Formula> (1,537)
C21H20O10

>  <MolWeight> (1,537)
432.3775

>  <Cat> (1,537)
S3776

>  <Name> (1,537)
Sophoricoside

>  <Synonyms> (1,537)
N/A

>  <Target> (1,537)
Immunology & Inflammation related

>  <CAS> (1,537)
152-95-4

>  <URL> (1,537)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4834 Propantheline bromide.cdx
csChFnd80/07292114262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6285    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    4.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    8.4008    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    9.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  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
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 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> (1,538)
2183

>  <Formula> (1,538)
C23H30BrNO3

>  <MolWeight> (1,538)
448.3932

>  <Cat> (1,538)
S4834

>  <Name> (1,538)
Propantheline bromide

>  <Synonyms> (1,538)
Pro-Banthine, Neometantyl, Neopepulsan

>  <Target> (1,538)
AChR

>  <Form> (1,538)
bromide 

>  <CAS> (1,538)
50-34-0

>  <URL> (1,538)
http://selleckchem.com/products/propantheline-bromide.html

$$$$
S4878 Neticonazole Hydrochloride.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (1,539)
2185

>  <Formula> (1,539)
C17H23ClN2OS

>  <MolWeight> (1,539)
338.89532

>  <Cat> (1,539)
S4878

>  <Name> (1,539)
Neticonazole Hydrochloride

>  <Synonyms> (1,539)
N/A

>  <Target> (1,539)
Anti-infection

>  <Form> (1,539)
hydrochloride 

>  <CAS> (1,539)
130773-02-3

>  <URL> (1,539)
http://selleckchem.com/products/neticonazole-hydrochloride.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,540)
2188

>  <Formula> (1,540)
C12H10F3N3O4

>  <MolWeight> (1,540)
317.2207096

>  <Cat> (1,540)
S4836

>  <Name> (1,540)
Nilutamide

>  <Synonyms> (1,540)
RU23908

>  <Target> (1,540)
Androgen Receptor

>  <CAS> (1,540)
63612-50-0

>  <URL> (1,540)
http://selleckchem.com/products/nilutamide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/07292114262D

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    3.7716    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,541)
2189

>  <Formula> (1,541)
C14H18N2O

>  <MolWeight> (1,541)
230.30552

>  <Cat> (1,541)
S4837

>  <Name> (1,541)
Ibudilast

>  <Synonyms> (1,541)
KC-404, AV411, MN166

>  <Target> (1,541)
PDE

>  <Form> (1,541)
free base

>  <CAS> (1,541)
50847-11-5

>  <URL> (1,541)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/07292114262D

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   17.3812    7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.1687    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0185    6.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,542)
2191

>  <Formula> (1,542)
C28H54GdN5O20

>  <MolWeight> (1,542)
937.99986

>  <Cat> (1,542)
S4852

>  <Name> (1,542)
Gadopentetate Dimeglumine

>  <Synonyms> (1,542)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (1,542)
Others

>  <Form> (1,542)
dimeglumine salt

>  <CAS> (1,542)
86050-77-3

>  <URL> (1,542)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/07292114262D

 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> (1,543)
2192

>  <Formula> (1,543)
C9H13N3O

>  <MolWeight> (1,543)
179.21902

>  <Cat> (1,543)
S4856

>  <Name> (1,543)
Iproniazid

>  <Synonyms> (1,543)
Marsilid, Iprazid

>  <Target> (1,543)
MAO

>  <Form> (1,543)
free base

>  <CAS> (1,543)
54-92-2

>  <URL> (1,543)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4932 Proxyphylline.cdx
csChFnd80/07292114262D

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    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> (1,544)
2194

>  <Formula> (1,544)
C10H14N4O3

>  <MolWeight> (1,544)
238.24316

>  <Cat> (1,544)
S4932

>  <Name> (1,544)
Proxyphylline

>  <Synonyms> (1,544)
Monophylline, Spasmolysin

>  <Target> (1,544)
Adenosine Receptor

>  <Form> (1,544)
free base

>  <CAS> (1,544)
603-00-9

>  <URL> (1,544)
http://selleckchem.com/products/proxyphylline.html

$$$$
S5006 Teprenone.cdx
csChFnd80/07292114262D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,545)
2195

>  <Formula> (1,545)
C23H38O

>  <MolWeight> (1,545)
330.54722

>  <Cat> (1,545)
S5006

>  <Name> (1,545)
Teprenone

>  <Synonyms> (1,545)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,545)
Others

>  <CAS> (1,545)
6809-52-5

>  <URL> (1,545)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/07292114262D

 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> (1,546)
2196

>  <Formula> (1,546)
C36H64Cl2N4

>  <MolWeight> (1,546)
623.82616

>  <Cat> (1,546)
S5012

>  <Name> (1,546)
Octenidine Dihydrochloride

>  <Synonyms> (1,546)
N/A

>  <Target> (1,546)
Anti-infection

>  <CAS> (1,546)
70775-75-6

>  <URL> (1,546)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/07292114262D

 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> (1,547)
2199

>  <Formula> (1,547)
C21H27Cl3N2O3

>  <MolWeight> (1,547)
461.80968

>  <Cat> (1,547)
S4849

>  <Name> (1,547)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,547)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,547)
Histamine Receptor

>  <Form> (1,547)
dihydrochloride 

>  <CAS> (1,547)
130018-87-0

>  <URL> (1,547)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4892 Phenibut.cdx
csChFnd80/07292114262D

 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> (1,548)
2208

>  <Formula> (1,548)
C10H13NO2

>  <MolWeight> (1,548)
179.21572

>  <Cat> (1,548)
S4892

>  <Name> (1,548)
Phenibut

>  <Synonyms> (1,548)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid

>  <Target> (1,548)
GABA Receptor

>  <Form> (1,548)
free base

>  <CAS> (1,548)
1078-21-3

>  <URL> (1,548)
http://selleckchem.com/products/phenibut.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/07292114262D

  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> (1,549)
2211

>  <Formula> (1,549)
C4H4O4

>  <MolWeight> (1,549)
116.07216

>  <Cat> (1,549)
S4952

>  <Name> (1,549)
Fumaric acid

>  <Synonyms> (1,549)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic aci

>  <Target> (1,549)
Others

>  <Form> (1,549)
free base

>  <CAS> (1,549)
110-17-8

>  <URL> (1,549)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/07292114262D

 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> (1,550)
2212

>  <Formula> (1,550)
C18H16O7

>  <MolWeight> (1,550)
344.31544

>  <Cat> (1,550)
S4953

>  <Name> (1,550)
Usnic acid

>  <Synonyms> (1,550)
Usniacin

>  <Target> (1,550)
Others

>  <Form> (1,550)
free base

>  <CAS> (1,550)
125-46-2

>  <URL> (1,550)
http://selleckchem.com/products/usnic-acid.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/07292114262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    5.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    6.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185    4.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,551)
2221

>  <Formula> (1,551)
C15H15NO3

>  <MolWeight> (1,551)
257.2845

>  <Cat> (1,551)
S4832

>  <Name> (1,551)
Tolmetin

>  <Synonyms> (1,551)
Tolectin

>  <Target> (1,551)
Immunology & Inflammation related

>  <Form> (1,551)
free base

>  <CAS> (1,551)
26171-23-3

>  <URL> (1,551)
http://selleckchem.com/products/tolmetin.html

$$$$
S4835 Aceclofenac.cdx
csChFnd80/07292114262D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  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
    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
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    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    4.2000    0.0000 Cl  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 Cl  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
    0.0000    0.7000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  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
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,552)
2222

>  <Formula> (1,552)
C16H13Cl2NO4

>  <MolWeight> (1,552)
354.18472

>  <Cat> (1,552)
S4835

>  <Name> (1,552)
Aceclofenac

>  <Synonyms> (1,552)
Preservex, Airtal

>  <Target> (1,552)
Immunology & Inflammation related

>  <Form> (1,552)
free base

>  <CAS> (1,552)
89796-99-6

>  <URL> (1,552)
http://selleckchem.com/products/aceclofenac.html

$$$$
S4861 Oxindole.cdx
csChFnd80/07292114262D

 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
    1.2258    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0015    1.3910    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  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
M  END
>  <Mol_ID> (1,553)
2225

>  <Formula> (1,553)
C8H7NO

>  <MolWeight> (1,553)
133.14728

>  <Cat> (1,553)
S4861

>  <Name> (1,553)
Oxindole

>  <Synonyms> (1,553)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (1,553)
Others

>  <Form> (1,553)
free base

>  <CAS> (1,553)
59-48-3

>  <URL> (1,553)
http://selleckchem.com/products/oxindole.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/07292114262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.6240    2.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    3.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8112    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
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,554)
2231

>  <Formula> (1,554)
C7H16N4O4S2

>  <MolWeight> (1,554)
284.35634

>  <Cat> (1,554)
S4885

>  <Name> (1,554)
Taurolidine

>  <Synonyms> (1,554)
Taurolin, Tauroline, Tauroflex

>  <Target> (1,554)
Anti-infection

>  <Form> (1,554)
free base

>  <CAS> (1,554)
19388-87-5

>  <URL> (1,554)
http://selleckchem.com/products/taurolidine.html

$$$$
S4887 Nikethamide.cdx
csChFnd80/07292114262D

 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
    4.8497    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0004    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
  5 10  1  0  0  0  0
  7 11  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
M  END
>  <Mol_ID> (1,555)
2233

>  <Formula> (1,555)
C10H14N2O

>  <MolWeight> (1,555)
178.23096

>  <Cat> (1,555)
S4887

>  <Name> (1,555)
Nikethamide

>  <Synonyms> (1,555)
Corvin, Anacardone

>  <Target> (1,555)
Others

>  <Form> (1,555)
free base

>  <CAS> (1,555)
59-26-7

>  <URL> (1,555)
http://selleckchem.com/products/nikethamide.html

$$$$
S4938 Cedrol.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,556)
2240

>  <Formula> (1,556)
C15H26O

>  <MolWeight> (1,556)
222.36634

>  <Cat> (1,556)
S4938

>  <Name> (1,556)
Cedrol

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
P450 (e.g. CYP17)

>  <Form> (1,556)
free base

>  <CAS> (1,556)
77-53-2

>  <URL> (1,556)
http://selleckchem.com/products/cedrol.html

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/07292114262D

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    7.3052    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6655    2.8345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3052    2.1322    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
  1  4  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  7 16  1  0  0  0  0
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 15 20  1  0  0  0  0
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 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
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 27 29  2  0  0  0  0
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M  END
>  <Mol_ID> (1,557)
2244

>  <Formula> (1,557)
C26H43NO6

>  <MolWeight> (1,557)
465.62272

>  <Cat> (1,557)
S4958

>  <Name> (1,557)
Glycocholic acid

>  <Synonyms> (1,557)
cholylglycine, Glycocholate

>  <Target> (1,557)
Others

>  <Form> (1,557)
free base

>  <CAS> (1,557)
475-31-0

>  <URL> (1,557)
http://selleckchem.com/products/glycocholic-acid.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/07292114262D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,558)
2250

>  <Formula> (1,558)
C10H8O4

>  <MolWeight> (1,558)
192.16812

>  <Cat> (1,558)
S4966

>  <Name> (1,558)
4-Methylesculetin

>  <Synonyms> (1,558)
N/A

>  <Target> (1,558)
Immunology & Inflammation related

>  <Form> (1,558)
free base

>  <CAS> (1,558)
529-84-0

>  <URL> (1,558)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/07292114262D

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    7.2890    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,559)
2252

>  <Formula> (1,559)
C27H31N7OS

>  <MolWeight> (1,559)
501.64634

>  <Cat> (1,559)
S4975

>  <Name> (1,559)
Fimasartan

>  <Synonyms> (1,559)
Kanarb

>  <Target> (1,559)
RAAS

>  <Form> (1,559)
free base

>  <CAS> (1,559)
247257-48-3

>  <URL> (1,559)
http://selleckchem.com/products/fimasartan.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,560)
2253

>  <Formula> (1,560)
C34H38N3O7P

>  <MolWeight> (1,560)
631.655181

>  <Cat> (1,560)
S4977

>  <Name> (1,560)
Efonidipine

>  <Synonyms> (1,560)
NZ-105

>  <Target> (1,560)
Calcium Channel

>  <Form> (1,560)
free base

>  <CAS> (1,560)
111011-63-3

>  <URL> (1,560)
http://selleckchem.com/products/efonidipine.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/07292114262D

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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,561)
2259

>  <Formula> (1,561)
C25H36Cl2N2O3

>  <MolWeight> (1,561)
483.47094

>  <Cat> (1,561)
S5020

>  <Name> (1,561)
Tilorone dihydrochloride

>  <Synonyms> (1,561)
N/A

>  <Target> (1,561)
Anti-infection

>  <Form> (1,561)
dihydrochloride 

>  <CAS> (1,561)
27591-69-1

>  <URL> (1,561)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/07292114262D

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   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  2  3  1  0  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  1  0  0  0  0
  4 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,562)
2260

>  <Formula> (1,562)
C18H27NO3

>  <MolWeight> (1,562)
305.41188

>  <Cat> (1,562)
S1990

>  <Name> (1,562)
Capsaicin

>  <Synonyms> (1,562)
Qutenza, Vanilloid

>  <Target> (1,562)
Others

>  <CAS> (1,562)
404-86-4

>  <URL> (1,562)
http://www.selleckchem.com/products/Capsaicin(Qutenza).html

$$$$
S4976 Sulfalene(SMPZ).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,563)
2263

>  <Formula> (1,563)
C11H12N4O3S

>  <MolWeight> (1,563)
280.30298

>  <Cat> (1,563)
S4976

>  <Name> (1,563)
Sulfalene(SMPZ)

>  <Synonyms> (1,563)
Butadiene sulfone, 3-Sulfolene

>  <Target> (1,563)
Others

>  <Form> (1,563)
free base

>  <CAS> (1,563)
152-47-6

>  <URL> (1,563)
http://selleckchem.com/products/sulfalene-smpz.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/07292114262D

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    2.0698    6.8653    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)
2266

>  <Formula> (1,564)
C52H78N10O17

>  <MolWeight> (1,564)
1115.23252

>  <Cat> (1,564)
S5016

>  <Name> (1,564)
Isoprinosine

>  <Synonyms> (1,564)
inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (1,564)
Anti-infection,Immunology & Inflammation rel

>  <Form> (1,564)
salt

>  <CAS> (1,564)
36703-88-5

>  <URL> (1,564)
http://selleckchem.com/products/isoprinosine.html

$$$$
Sodium valproate.cdx
csChFnd80/07292114262D

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    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
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,565)
2267

>  <Formula> (1,565)
C8H15NaO2

>  <MolWeight> (1,565)
166.19327

>  <Cat> (1,565)
S1168

>  <Name> (1,565)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (1,565)
N/A 

>  <Target> (1,565)
GABA Receptor, HDAC

>  <CAS> (1,565)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (1,565)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S3882 Brassinolide.cdx
csChFnd80/07292114262D

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    6.1425    3.5986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  8 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,566)
2269

>  <Formula> (1,566)
C28H48O6

>  <MolWeight> (1,566)
480.67712

>  <Cat> (1,566)
S3882

>  <Name> (1,566)
Brassinolide

>  <Synonyms> (1,566)
N/A

>  <Target> (1,566)
Others

>  <Form> (1,566)
free base

>  <CAS> (1,566)
72962-43-7

>  <URL> (1,566)
http://selleckchem.com/products/brassinolide.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/07292114262D

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2270

>  <Formula> (1,567)
C47H80O18

>  <MolWeight> (1,567)
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S3785

>  <Name> (1,567)
Notoginsenoside R1

>  <Synonyms> (1,567)
Sanchinoside R1

>  <Target> (1,567)
Others

>  <Form> (1,567)
free base

>  <CAS> (1,567)
80418-24-2

>  <URL> (1,567)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/07292114262D

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>  <Formula> (1,568)
C7H6O3

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138.12074

>  <Cat> (1,568)
S3952

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3,4-Dihydroxybenzaldehyde

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protocatechuic aldehyde

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Others

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free base

>  <CAS> (1,568)
139-85-5

>  <URL> (1,568)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3970 Vindoline.cdx
csChFnd80/07292114262D

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>  <Formula> (1,569)
C25H32N2O6

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>  <Cat> (1,569)
S3970

>  <Name> (1,569)
Vindoline

>  <Synonyms> (1,569)
N/A

>  <Target> (1,569)
Microtubule Associated

>  <Form> (1,569)
free base

>  <CAS> (1,569)
2182-14-1

>  <URL> (1,569)
http://selleckchem.com/products/vindoline.html

$$$$
GW 5074.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,570)
2279

>  <Formula> (1,570)
C15H8Br2INO2

>  <MolWeight> (1,570)
520.94199

>  <Cat> (1,570)
S2872

>  <Name> (1,570)
GW5074

>  <Synonyms> (1,570)
N/A

>  <Target> (1,570)
Raf

>  <Form> (1,570)
free base

>  <CAS> (1,570)
220904-83-6

>  <URL> (1,570)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/07292114262D

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  5  1  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,571)
2280

>  <Formula> (1,571)
C20H28O2

>  <MolWeight> (1,571)
300.43512

>  <Cat> (1,571)
S1379

>  <Name> (1,571)
Isotretinoin 

>  <Synonyms> (1,571)
13-cis retinoic acid

>  <Target> (1,571)
hydroxylase

>  <Form> (1,571)
free base

>  <CAS> (1,571)
4759-48-2

>  <URL> (1,571)
http://www.selleckchem.com/products/Isotretinoin.html

$$$$
Ulipristal acetate.cdx
csChFnd80/07292114262D

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 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  3  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  6  0  0  0
  5 29  1  1  0  0  0
  3 30  1  1  0  0  0
  4 31  1  6  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,572)
2281

>  <Formula> (1,572)
C30H37NO4

>  <MolWeight> (1,572)
475.61908

>  <Cat> (1,572)
S3081

>  <Name> (1,572)
Ulipristal acetate

>  <Synonyms> (1,572)
CDB-2914

>  <Target> (1,572)
Estrogen/progestogen Receptor

>  <CAS> (1,572)
126784-99-4

>  <URL> (1,572)
http://selleckchem.com/products/ulipristal.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/07292114262D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,573)
2283

>  <Formula> (1,573)
C29H36O15

>  <MolWeight> (1,573)
624.58714

>  <Cat> (1,573)
S2323

>  <Name> (1,573)
Methyl-Hesperidin

>  <Form> (1,573)
free base

>  <CAS> (1,573)
 11013-97-1

$$$$
SNS-314 Mesylate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,574)
2284

>  <Formula> (1,574)
C19H19ClN6O4S3

>  <MolWeight> (1,574)
527.03996

>  <Cat> (1,574)
S1154

>  <Name> (1,574)
SNS-314 Mesylate

>  <Synonyms> (1,574)
N/A

>  <Target> (1,574)
Aurora Kinase

>  <Form> (1,574)
Mesylate

>  <CAS> (1,574)
1146618-41-8

>  <URL> (1,574)
http://www.selleckchem.com/products/SNS-314.html

$$$$
Propranolol HCl.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,575)
2286

>  <Formula> (1,575)
C16H22ClNO2

>  <MolWeight> (1,575)
295.80438

>  <Cat> (1,575)
S4076

>  <Name> (1,575)
Propranolol HCl

>  <Synonyms> (1,575)
N/A

>  <Target> (1,575)
Adrenergic Receptor

>  <Form> (1,575)
Hydrochloride

>  <CAS> (1,575)
318-98-9

>  <URL> (1,575)
http://www.selleckchem.com/products/propranolol-hcl.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,576)
2287

>  <Formula> (1,576)
C15H14O6

>  <MolWeight> (1,576)
290.26806

>  <Cat> (1,576)
S4722

>  <Name> (1,576)
(+)-Catechin

>  <Synonyms> (1,576)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (1,576)
Others

>  <Form> (1,576)
Free Base

>  <CAS> (1,576)
154-23-4

>  <URL> (1,576)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,577)
2288

>  <Formula> (1,577)
C21H18O12

>  <MolWeight> (1,577)
462.36042

>  <Cat> (1,577)
S3810

>  <Name> (1,577)
Scutellarin

>  <Synonyms> (1,577)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (1,577)
Others

>  <Form> (1,577)
free base

>  <CAS> (1,577)
27740-01-8

>  <URL> (1,577)
http://www.selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,578)
2289

>  <Formula> (1,578)
C24H25ClFN5O3

>  <MolWeight> (1,578)
485.9384032

>  <Cat> (1,578)
S1019

>  <Name> (1,578)
CI-1033 (Canertinib)

>  <Synonyms> (1,578)
PD-183805 

>  <Target> (1,578)
EGFR, HER2

>  <Form> (1,578)
Free Base

>  <CAS> (1,578)
267243-28-7

>  <URL> (1,578)
http://www.selleckchem.com/products/CI-1033(Canertinib).html

$$$$
untitled.cdx
csChFnd80/07292114262D

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387867-13-2

>  <URL> (1,579)
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Vandetanib (ZD6474)

>  <Synonyms> (1,580)
N/A

>  <Target> (1,580)
VEGFR

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Free Base

>  <CAS> (1,580)
443913-73-3

>  <URL> (1,580)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
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>  <Formula> (1,581)
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>  <Name> (1,581)
Enrofloxacin

>  <Synonyms> (1,581)
N/A

>  <Target> (1,581)
Antifection

>  <Form> (1,581)
Free Base

>  <CAS> (1,581)
93106-60-6

>  <URL> (1,581)
http://www.selleckchem.com/products/enrofloxacin.html

$$$$
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csChFnd80/07292114262D

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S3072

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(R)-baclofen

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GABA Receptor

>  <Form> (1,582)
Free Base

>  <CAS> (1,582)
69308-37-8

>  <URL> (1,582)
http://www.selleckchem.com/products/r-baclofen.html

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>  <Formula> (1,583)
C21H46NO4P

>  <MolWeight> (1,583)
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>  <Cat> (1,583)
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>  <Name> (1,583)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (1,583)
N/A

>  <Target> (1,583)
Akt

>  <Form> (1,583)
Free Base

>  <CAS> (1,583)
58066-85-6

>  <URL> (1,583)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
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L-NAME HCl

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NOS

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51298-62-5

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http://www.selleckchem.com/products/l-name-hcl.html

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NU7026.cdx
csChFnd80/07292114262D

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2301

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C17H15NO3

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281.3059

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S2893

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NU7026

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DNA-PK

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154447-35-5

>  <URL> (1,585)
http://www.selleckchem.com/products/nu7026.html

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Mozavaptan.cdx
csChFnd80/07292114262D

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2304

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C27H29N3O2

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427.53806

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S2920

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Mozavaptan

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N/A

>  <Target> (1,586)
Others

>  <Form> (1,586)
Free Base

>  <CAS> (1,586)
137975-06-5

>  <URL> (1,586)
http://www.selleckchem.com/products/mozavaptan.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/07292114262D

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2305

>  <Formula> (1,587)
C19H22ClN5O4

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419.86208

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S1424

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Prazosin HCl

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Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (1,587)
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Hydrochloride

>  <CAS> (1,587)
19237-84-4

>  <URL> (1,587)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/07292114262D

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C5H11NO2S

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Free Base

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52-67-5

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Sarafloxacin hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,589)
2307

>  <Formula> (1,589)
C20H18ClF2N3O3

>  <MolWeight> (1,589)
421.8250264

>  <Cat> (1,589)
S1977

>  <Name> (1,589)
Sarafloxacin HCl

>  <Synonyms> (1,589)
N/A

>  <Target> (1,589)
Antifection

>  <Form> (1,589)
Hydrochloride

>  <CAS> (1,589)
91296-87-6

>  <URL> (1,589)
http://www.selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/07292114262D

 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> (1,590)
2308

>  <Formula> (1,590)
C21H31N3O5

>  <MolWeight> (1,590)
405.48794

>  <Cat> (1,590)
S2076

>  <Name> (1,590)
Lisinopril (Zestril)

>  <Synonyms> (1,590)
Prinivil

>  <Target> (1,590)
RAAS

>  <Form> (1,590)
Free Base

>  <CAS> (1,590)
83915-83-7

>  <URL> (1,590)
http://www.selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,591)
2309

>  <Formula> (1,591)
C30H45NNaO7P

>  <MolWeight> (1,591)
585.644331

>  <Cat> (1,591)
S2095

>  <Name> (1,591)
Fosinopril sodium (Monopril)

>  <Synonyms> (1,591)
N/A

>  <Target> (1,591)
RAAS

>  <Form> (1,591)
Sodium Salt

>  <CAS> (1,591)
88889-14-9

>  <URL> (1,591)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Vinpocetine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,592)
2310

>  <Formula> (1,592)
C22H26N2O2

>  <MolWeight> (1,592)
350.45404

>  <Cat> (1,592)
S2110

>  <Name> (1,592)
Vinpocetine (Cavinton)

>  <Synonyms> (1,592)
N/A

>  <Target> (1,592)
Sodium Channel

>  <Form> (1,592)
Free Base

>  <CAS> (1,592)
42971-09-5

>  <URL> (1,592)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Dichlorphenamide.cdx
csChFnd80/07292114262D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,593)
2311

>  <Formula> (1,593)
C6H6Cl2N2O4S2

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>  <Name> (1,593)
Dichlorphenamide (Diclofenamide)

>  <Synonyms> (1,593)
Diclofenamide

>  <Target> (1,593)
Others

>  <Form> (1,593)
Free Base

>  <CAS> (1,593)
120-97-8

>  <URL> (1,593)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/07292114262D

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C11H6F3NO2S

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S8005

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SMI-4a

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N/A

>  <Target> (1,594)
Pim

>  <Form> (1,594)
Free Base

>  <CAS> (1,594)
438190-29-5

>  <URL> (1,594)
http://www.selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,595)
2317

>  <Formula> (1,595)
C18H16N4O3S

>  <MolWeight> (1,595)
368.40964

>  <Cat> (1,595)
S8007

>  <Name> (1,595)
VE-821

>  <Synonyms> (1,595)
N/A

>  <Target> (1,595)
ATM/ATR

>  <Form> (1,595)
Free Base

>  <CAS> (1,595)
1232410-49-9

>  <URL> (1,595)
http://www.selleckchem.com/products/ve-821.html

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,596)
2318

>  <Formula> (1,596)
C11H11N3O2S

>  <MolWeight> (1,596)
249.28894

>  <Cat> (1,596)
S1617

>  <Name> (1,596)
Sulfapyridine (Dagenan)

>  <Synonyms> (1,596)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (1,596)
Antifection

>  <Form> (1,596)
Free Base

>  <CAS> (1,596)
144-83-2

>  <URL> (1,596)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

$$$$
GSK2636771.cdx
csChFnd80/07292114262D

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>  <Formula> (1,597)
C22H22F3N3O3

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>  <Name> (1,597)
GSK2636771

>  <Synonyms> (1,597)
N/A

>  <Target> (1,597)
PI3K

>  <Form> (1,597)
Free Base

>  <CAS> (1,597)
1372540-25-4

>  <URL> (1,597)
http://www.selleckchem.com/products/gsk2636771.html

$$$$
ACY-1215.cdx
csChFnd80/07292114262D

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 23 24  1  0  0  0  0
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 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> (1,598)
2321

>  <Formula> (1,598)
C24H27N5O3

>  <MolWeight> (1,598)
433.50288

>  <Cat> (1,598)
S8001

>  <Name> (1,598)
ACY-1215

>  <Synonyms> (1,598)
N/A

>  <Target> (1,598)
HDAC

>  <Form> (1,598)
Free Base

>  <CAS> (1,598)
1316214-52-4

>  <URL> (1,598)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/07292114262D

 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
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    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
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    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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> (1,599)
2322

>  <Formula> (1,599)
C18H16ClN3O2

>  <MolWeight> (1,599)
341.79154

>  <Cat> (1,599)
S8003

>  <Name> (1,599)
PQ 401

>  <Synonyms> (1,599)
N/A

>  <Target> (1,599)
IGF-1R

>  <Form> (1,599)
Free Base

>  <CAS> (1,599)
196868-63-0

>  <URL> (1,599)
http://www.selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/07292114262D

 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
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    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (1,600)
2323

>  <Formula> (1,600)
C20H23N3O2S

>  <MolWeight> (1,600)
369.48052

>  <Cat> (1,600)
S8000

>  <Name> (1,600)
Tenovin-1

>  <Synonyms> (1,600)
N/A

>  <Target> (1,600)
p53

>  <Form> (1,600)
Free Base

>  <CAS> (1,600)
380315-80-0

>  <URL> (1,600)
http://www.selleckchem.com/products/tenovin-1.html

$$$$

csChFnd80/07292114262D

 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
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  9 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 36 37  1  0  0  0  0
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 19 23  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,601)
2325

>  <Formula> (1,601)
C24H22F3N5O5

>  <MolWeight> (1,601)
517.4571896

>  <Cat> (1,601)
S8015

>  <Name> (1,601)
CEP-32496

>  <Synonyms> (1,601)
N/A

>  <Target> (1,601)
Raf

>  <Form> (1,601)
Free Base

>  <CAS> (1,601)
1188910-76-0

>  <URL> (1,601)
http://www.selleckchem.com/products/cep-32496.html

$$$$
GW 9508.cdx
csChFnd80/07292114262D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,602)
2327

>  <Formula> (1,602)
C22H21NO3

>  <MolWeight> (1,602)
347.40704

>  <Cat> (1,602)
S8014

>  <Name> (1,602)
GW9508

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
GPR

>  <Form> (1,602)
Free Base

>  <CAS> (1,602)
885101-89-3

>  <URL> (1,602)
http://www.selleckchem.com/products/gw9508.html

$$$$
TAK-438.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,611)
2337

>  <Formula> (1,611)
C24H38Cl3N7

>  <MolWeight> (1,611)
530.96442

>  <Cat> (1,611)
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>  <Name> (1,611)
NSC 23766

>  <Synonyms> (1,611)
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>  <Target> (1,611)
Rac

>  <Form> (1,611)
HCl

>  <CAS> (1,611)
1177865-17-6

>  <URL> (1,611)
http://www.selleckchem.com/products/nsc-23766.html

$$$$
Pemirolast potassium.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,612)
2338

>  <Formula> (1,612)
C10H7KN6O

>  <MolWeight> (1,612)
266.30048

>  <Cat> (1,612)
S4008

>  <Name> (1,612)
Pemirolast (BMY 26517) potassium

>  <Synonyms> (1,612)
TWT-8152

>  <Target> (1,612)
Histamine Receptor

>  <Form> (1,612)
Potassium

>  <CAS> (1,612)
100299-08-9

>  <URL> (1,612)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
IPI-145.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,613)
2340

>  <Formula> (1,613)
C22H17ClN6O

>  <MolWeight> (1,613)
416.86298

>  <Cat> (1,613)
S7028

>  <Name> (1,613)
Duvelisib (IPI-145, INK1197)

>  <Synonyms> (1,613)
N/A

>  <Target> (1,613)
PI3K

>  <Form> (1,613)
Free Base

>  <CAS> (1,613)
1201438-56-3

>  <URL> (1,613)
http://www.selleckchem.com/products/ipi-145-ink1197.html

$$$$
UPF-1069.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,614)
2341

>  <Formula> (1,614)
C17H13NO3

>  <MolWeight> (1,614)
279.29002

>  <Cat> (1,614)
S8038

>  <Name> (1,614)
UPF 1069

>  <Synonyms> (1,614)
N/A

>  <Target> (1,614)
PARP

>  <Form> (1,614)
Free Base

>  <CAS> (1,614)
1048371-03-4

>  <URL> (1,614)
http://www.selleckchem.com/products/upf-1069.html

$$$$
Necrostatin-1.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,615)
2342

>  <Formula> (1,615)
C13H13N3OS

>  <MolWeight> (1,615)
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S8037

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Necrostatin-1

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N/A

>  <Target> (1,615)
TNF-alpha

>  <Form> (1,615)
Free Base

>  <CAS> (1,615)
4311-88-0

>  <URL> (1,615)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
(+)-Bicuculline.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,616)
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>  <Formula> (1,616)
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>  <MolWeight> (1,616)
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>  <Cat> (1,616)
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>  <Name> (1,616)
(+)-Bicuculline

>  <Synonyms> (1,616)
D-Bicuculline

>  <Target> (1,616)
GABA Receptor

>  <Form> (1,616)
Free Base

>  <CAS> (1,616)
485-49-4

>  <URL> (1,616)
http://www.selleckchem.com/products/bicuculline.html

$$$$
ABT-199.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,617)
2346

>  <Formula> (1,617)
C45H50ClN7O7S

>  <MolWeight> (1,617)
868.4392

>  <Cat> (1,617)
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>  <Name> (1,617)
Venetoclax (ABT-199, GDC-0199)

>  <Synonyms> (1,617)
N/A

>  <Target> (1,617)
Bcl-2

>  <Form> (1,617)
Free Base

>  <CAS> (1,617)
1257044-40-8

>  <URL> (1,617)
http://www.selleckchem.com/products/abt-199.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/07292114262D

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>  <Formula> (1,618)
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>  <MolWeight> (1,618)
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>  <Cat> (1,618)
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>  <Name> (1,618)
Birinapant (TL32711)

>  <Synonyms> (1,618)
N/A

>  <Target> (1,618)
Caspase

>  <Form> (1,618)
Free Base

>  <CAS> (1,618)
1260251-31-7

>  <URL> (1,618)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,619)
2348

>  <Formula> (1,619)
C26H21N3O3

>  <MolWeight> (1,619)
423.46324

>  <Cat> (1,619)
S7086

>  <Name> (1,619)
IWR-1-endo

>  <Synonyms> (1,619)
IWR-1

>  <Target> (1,619)
Wnt/beta-catenin

>  <Form> (1,619)
Free Base

>  <CAS> (1,619)
1127442-82-3

>  <URL> (1,619)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,620)
2349

>  <Formula> (1,620)
C25H32N4O7S

>  <MolWeight> (1,620)
532.60918

>  <Cat> (1,620)
S7049

>  <Name> (1,620)
Oprozomib (ONX 0912)

>  <Synonyms> (1,620)
N/A

>  <Target> (1,620)
Proteasome

>  <Form> (1,620)
Free Base

>  <CAS> (1,620)
935888-69-0

>  <URL> (1,620)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,621)
2350

>  <Formula> (1,621)
C26H27F3N2O6

>  <MolWeight> (1,621)
520.4975896

>  <Cat> (1,621)
S7059

>  <Name> (1,621)
VX-661

>  <Synonyms> (1,621)
N/A

>  <Target> (1,621)
CFTR

>  <Form> (1,621)
Free Base

>  <CAS> (1,621)
1152311-62-0

>  <URL> (1,621)
http://www.selleckchem.com/products/vx-661.html

$$$$
(+)-JQ1.cdx
csChFnd80/07292114262D

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M  END
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>  <Name> (1,622)
(+)-JQ1

>  <Synonyms> (1,622)
N/A

>  <Target> (1,622)
BET

>  <Form> (1,622)
Free Base

>  <CAS> (1,622)
1268524-70-4

>  <URL> (1,622)
http://www.selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/07292114262D

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2353

>  <Formula> (1,623)
C24H28ClN5O2

>  <MolWeight> (1,623)
453.96442

>  <Cat> (1,623)
S7070

>  <Name> (1,623)
GSK J4 HCl

>  <Synonyms> (1,623)
N/A

>  <Target> (1,623)
Histone Demethylase

>  <Form> (1,623)
Hydrochloride

>  <CAS> (1,623)
1373423-53-0(free base)

>  <URL> (1,623)
http://www.selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,624)
2354

>  <Formula> (1,624)
C8H5NO4S

>  <MolWeight> (1,624)
211.1946

>  <Cat> (1,624)
S7024

>  <Name> (1,624)
Stattic

>  <Synonyms> (1,624)
N/A

>  <Target> (1,624)
STAT

>  <Form> (1,624)
Free Base

>  <CAS> (1,624)
19983-44-9

>  <URL> (1,624)
http://www.selleckchem.com/products/stattic.html

$$$$
Tariquidar.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,625)
2355

>  <Formula> (1,625)
C38H38N4O6

>  <MolWeight> (1,625)
646.73152

>  <Cat> (1,625)
S8028

>  <Name> (1,625)
Tariquidar

>  <Synonyms> (1,625)
N/A

>  <Target> (1,625)
P-gp

>  <Form> (1,625)
Free Base

>  <CAS> (1,625)
206873-63-4

>  <URL> (1,625)
http://www.selleckchem.com/products/tariquidar.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,626)
2357

>  <Formula> (1,626)
C12H30Br2N2

>  <MolWeight> (1,626)
362.188

>  <Cat> (1,626)
S4069

>  <Name> (1,626)
Hexamethonium Dibromide

>  <Synonyms> (1,626)
N/A

>  <Target> (1,626)
AChR

>  <Form> (1,626)
Dibromide

>  <CAS> (1,626)
55-97-0

>  <URL> (1,626)
http://www.selleckchem.com/products/hexamethonium-bromide.html

$$$$
GW2580.cdx
csChFnd80/07292114262D

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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
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M  END
>  <Mol_ID> (1,627)
2358

>  <Formula> (1,627)
C20H22N4O3

>  <MolWeight> (1,627)
366.41368

>  <Cat> (1,627)
S8042

>  <Name> (1,627)
GW2580

>  <Synonyms> (1,627)
N/A

>  <Target> (1,627)
CSF-1R

>  <Form> (1,627)
Free Base

>  <CAS> (1,627)
870483-87-7

>  <URL> (1,627)
http://www.selleckchem.com/products/gw2580.html

$$$$
Flavoxate HCL.cdx
csChFnd80/07292114262D

 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
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    3.6379    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,628)
2359

>  <Formula> (1,628)
C24H26ClNO4

>  <MolWeight> (1,628)
427.92054

>  <Cat> (1,628)
S4027

>  <Name> (1,628)
Flavoxate HCl

>  <Synonyms> (1,628)
N/A

>  <Target> (1,628)
AChR

>  <Form> (1,628)
hydrochloride

>  <CAS> (1,628)
3717-88-2

>  <URL> (1,628)
http://www.selleckchem.com/products/flavoxate-hcl.html

$$$$
Butein.cdx
csChFnd80/07292114262D

 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
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  5 10  2  0  0  0  0
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 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,629)
2360

>  <Formula> (1,629)
C15H12O5

>  <MolWeight> (1,629)
272.25278

>  <Cat> (1,629)
S8036

>  <Name> (1,629)
Butein

>  <Synonyms> (1,629)
N/A

>  <Target> (1,629)
EGFR

>  <Form> (1,629)
Free Base

>  <CAS> (1,629)
487-52-5

>  <URL> (1,629)
https://www.selleckchem.com/products/butein.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/07292114262D

 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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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,630)
2362

>  <Formula> (1,630)
C14H34Cl2N2O6

>  <MolWeight> (1,630)
397.33556

>  <Cat> (1,630)
S4121

>  <Name> (1,630)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (1,630)
Suxamethonium Chloride Dihydrate

>  <Target> (1,630)
AChR

>  <Form> (1,630)
Chloride

>  <CAS> (1,630)
6101-15-1

>  <URL> (1,630)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/07292114262D

 37 36  0  0  0  0  0  0  0  0999 V2000
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   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Terbutaline Sulfate

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Adrenergic Receptor

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Sulfate

>  <CAS> (1,631)
23031-32-5 

>  <URL> (1,631)
https://www.selleckchem.com/products/terbutaline-sulfate.html

$$$$
AMG-517.cdx
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>  <Target> (1,632)
TRPV

>  <Form> (1,632)
Free Base

>  <CAS> (1,632)
659730-32-2

>  <URL> (1,632)
https://www.selleckchem.com/products/amg-517.html

$$$$
Macitentan(ACT-064992).cdx
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>  <Target> (1,633)
Endothelin Receptor

>  <Form> (1,633)
Free Base

>  <CAS> (1,633)
441798-33-0

>  <URL> (1,633)
https://www.selleckchem.com/products/macitentan.html

$$$$
Zebularine.cdx
csChFnd80/07292114262D

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>  <CAS> (1,634)
654065

>  <URL> (1,634)
https://www.selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/07292114262D

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PPAR

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188591-46-0

>  <URL> (1,635)
https://www.selleckchem.com/products/gsk3787.html

$$$$
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N/A

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ATPase

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Free Base

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856925-71-8

>  <URL> (1,636)
https://www.selleckchem.com/products/blebbistatin.html

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mTOR

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1207360-89-1

>  <URL> (1,637)
https://www.selleckchem.com/products/gdc-0349.html

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PARP

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1174043-16-3

>  <URL> (1,638)
https://www.selleckchem.com/products/azd2461.html

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>  <Formula> (1,639)
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IAP

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550-24-3

>  <URL> (1,639)
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761439-42-3

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c-Met 

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PI3K 

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956958-53-5

>  <URL> (1,642)
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183319-69-9

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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
 23 27  1  0  0  0  0
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 21 31  1  0  0  0  0
 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,644)
2377

>  <Formula> (1,644)
C20H19N5Na2O6

>  <MolWeight> (1,644)
471.3743

>  <Cat> (1,644)
S1135

>  <Name> (1,644)
Pemetrexed

>  <Synonyms> (1,644)
LY-231514

>  <Target> (1,644)
DHFR, DNA/RNA Synthesis

>  <Form> (1,644)
Disodium salt

>  <CAS> (1,644)
150399-23-8

>  <URL> (1,644)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/07292114262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    5.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661    5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    3.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    2.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,645)
2378

>  <Formula> (1,645)
C9H12ClF2N3O4

>  <MolWeight> (1,645)
299.6590864

>  <Cat> (1,645)
S1149

>  <Name> (1,645)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (1,645)
Gemzar

>  <Target> (1,645)
DNA/RNA Synthesis

>  <Form> (1,645)
Hydrochloride

>  <CAS> (1,645)
122111-03-9

>  <URL> (1,645)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/07292114262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,646)
2379

>  <Formula> (1,646)
C16H15BrClN5O4S

>  <MolWeight> (1,646)
488.7434

>  <Cat> (1,646)
S1205

>  <Name> (1,646)
PIK-75 

>  <Synonyms> (1,646)
N/A

>  <Target> (1,646)
PI3K, DNA-PK

>  <Form> (1,646)
Hydrochloride

>  <CAS> (1,646)
372196-77-5

>  <URL> (1,646)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/07292114262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    4.0764    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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,647)
2380

>  <Formula> (1,647)
C14H16N4

>  <MolWeight> (1,647)
240.30364

>  <Cat> (1,647)
S1211

>  <Name> (1,647)
Imiquimod

>  <Synonyms> (1,647)
Aldara

>  <Target> (1,647)
Immunology & Inflammation related

>  <Form> (1,647)
Free Base

>  <CAS> (1,647)
99011-02-6

>  <URL> (1,647)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/07292114262D

102106  0  0  0  0  0  0  0  0999 V2000
   25.3298    2.9586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    4.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9250    2.9586    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.7543    6.3146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9710    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    6.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    7.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    8.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    9.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2631    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C55H85N17O25S4

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S1214

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Bleomycin sulfate

>  <Synonyms> (1,648)
Blenoxane

>  <Target> (1,648)
DNA/RNA Synthesis

>  <Form> (1,648)
Sulfate

>  <CAS> (1,648)
9041-93-4

>  <URL> (1,648)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
Carboplatin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,649)
2382

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C6H12N2O4Pt

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S1215

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Carboplatin

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Paraplatin

>  <Target> (1,649)
DNA/RNA Synthesis

>  <Form> (1,649)
Free Base

>  <CAS> (1,649)
41575-94-4

>  <URL> (1,649)
http://www.selleckchem.com/products/Carboplatin.html

$$$$
S1037.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,650)
2384

>  <Formula> (1,650)
C25H52NO4P

>  <MolWeight> (1,650)
461.658441

>  <Cat> (1,650)
S1037

>  <Name> (1,650)
Perifosine (KRX-0401)

>  <Synonyms> (1,650)
NSC639966

>  <Target> (1,650)
Akt

>  <Form> (1,650)
Free Base

>  <CAS> (1,650)
157716-52-4

>  <URL> (1,650)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,651)
2385

>  <Formula> (1,651)
C20H16N2O4

>  <MolWeight> (1,651)
348.35204

>  <Cat> (1,651)
S1288

>  <Name> (1,651)
Camptothecin

>  <Synonyms> (1,651)
N/A

>  <Target> (1,651)
Topoisomerase

>  <Form> (1,651)
Free Base

>  <CAS> (1,651)
2114454

>  <URL> (1,651)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Oxibendazole.cdx
csChFnd80/07292114262D

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   13.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,652)
2386

>  <Formula> (1,652)
C12H15N3O3

>  <MolWeight> (1,652)
249.2658

>  <Cat> (1,652)
S1851

>  <Name> (1,652)
Oxibendazole

>  <Synonyms> (1,652)
N/A

>  <Target> (1,652)
Others

>  <Form> (1,652)
Free Base

>  <CAS> (1,652)
20559-55-1

>  <URL> (1,652)
http://www.selleckchem.com/products/oxibendazole.html

$$$$
Danofloxacin mesylate.cdx
csChFnd80/07292114262D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 22 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,653)
2389

>  <Formula> (1,653)
C20H24FN3O6S

>  <MolWeight> (1,653)
453.4844632

>  <Cat> (1,653)
S3058

>  <Name> (1,653)
Danofloxacin Mesylate

>  <Synonyms> (1,653)
N/A

>  <Target> (1,653)
Antifection

>  <Form> (1,653)
Mesylate

>  <CAS> (1,653)
119478-55-6

>  <URL> (1,653)
http://www.selleckchem.com/products/danofloxacin-mesylate.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/07292114262D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,654)
2390

>  <Formula> (1,654)
C3H9NNa2O7P2

>  <MolWeight> (1,654)
279.033122

>  <Cat> (1,654)
S1311

>  <Name> (1,654)
Pamidronate Disodium

>  <Synonyms> (1,654)
Aredia

>  <Target> (1,654)
Others

>  <Form> (1,654)
Disodium salt

>  <CAS> (1,654)
57248-88-1

>  <URL> (1,654)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Ellagic acid.cdx
csChFnd80/07292114262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
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  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,655)
2391

>  <Formula> (1,655)
C14H6O8

>  <MolWeight> (1,655)
302.19264

>  <Cat> (1,655)
S1327

>  <Name> (1,655)
Ellagic acid

>  <Synonyms> (1,655)
N/A

>  <Target> (1,655)
Topoisomerases

>  <Form> (1,655)
Free Base

>  <CAS> (1,655)
476-66-4

>  <URL> (1,655)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/07292114262D

 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
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    8.1200    5.5951    0.0000 C   0  0  1  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  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> (1,656)
2393

>  <Formula> (1,656)
C17H22BrNO3

>  <MolWeight> (1,656)
368.26548

>  <Cat> (1,656)
S1339

>  <Name> (1,656)
Galanthamine hydrobromide

>  <Synonyms> (1,656)
Reminyl

>  <Target> (1,656)
AChR
mAChRs

>  <Form> (1,656)
Hydrobromide

>  <CAS> (1,656)
19453

>  <URL> (1,656)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/07292114262D

 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
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    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
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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> (1,657)
2394

>  <Formula> (1,657)
C18H25ClN4O

>  <MolWeight> (1,657)
348.8703

>  <Cat> (1,657)
S1345

>  <Name> (1,657)
Granisetron HCl

>  <Synonyms> (1,657)
Kytril

>  <Target> (1,657)
5-HT Receptor

>  <Form> (1,657)
Hydrochloride

>  <CAS> (1,657)
107007-99-8

>  <URL> (1,657)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Ketoconazole.cdx
csChFnd80/07292114262D

 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
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   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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  6  1  1  0  0  0  0
  1  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 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
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 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> (1,658)
2395

>  <Formula> (1,658)
C26H28Cl2N4O4

>  <MolWeight> (1,658)
531.43092

>  <Cat> (1,658)
S1353

>  <Name> (1,658)
Ketoconazole

>  <Synonyms> (1,658)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (1,658)
P450

>  <Form> (1,658)
Free Base

>  <CAS> (1,658)
65277-42-1

>  <URL> (1,658)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/07292114262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4904    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 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> (1,659)
2396

>  <Formula> (1,659)
C18H11N3O2S

>  <MolWeight> (1,659)
333.36384

>  <Cat> (1,659)
S1360

>  <Name> (1,659)
GSK1059615

>  <Synonyms> (1,659)
N/A

>  <Target> (1,659)
PI3K, mTOR

>  <Form> (1,659)
Free Base

>  <CAS> (1,659)
958852-01-2

>  <URL> (1,659)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/07292114262D

 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
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,660)
2398

>  <Formula> (1,660)
C10H17ClN2O4S3

>  <MolWeight> (1,660)
360.90098

>  <Cat> (1,660)
S1375

>  <Name> (1,660)
Dorzolamide HCL

>  <Synonyms> (1,660)
Trusopt, Cosopt

>  <Target> (1,660)
Carbonic Anhydrase

>  <Form> (1,660)
Hydrochloride

>  <CAS> (1,660)
130693-82-2

>  <URL> (1,660)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Varenicline tartrate.cdx
csChFnd80/07292114262D

 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
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5886    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.5303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3846    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    2.8430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6875    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7970    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 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
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 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 12  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,661)
2402

>  <Formula> (1,661)
C17H19N3O6

>  <MolWeight> (1,661)
361.34926

>  <Cat> (1,661)
S1440

>  <Name> (1,661)
Varenicline tartrate

>  <Synonyms> (1,661)
Chantix, Champix

>  <Target> (1,661)
AChR

>  <Form> (1,661)
Tartrate

>  <CAS> (1,661)
375815-87-5

>  <URL> (1,661)
http://www.selleckchem.com/products/Varenicline-tartrate.html

$$$$
Marbofloxacin.cdx
csChFnd80/07292114262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    4.8903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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C17H19FN4O4

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S1464

>  <Name> (1,662)
Marbofloxacin

>  <Synonyms> (1,662)
Marbocyl, Zeniquin

>  <Target> (1,662)
Topoisomerase

>  <Form> (1,662)
Free Base

>  <CAS> (1,662)
115550-35-1

>  <URL> (1,662)
http://www.selleckchem.com/products/Marbofloxacin.html

$$$$
LY2228820.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,663)
2404

>  <Formula> (1,663)
C26H37FN6O6S2

>  <MolWeight> (1,663)
612.7369832

>  <Cat> (1,663)
S1494

>  <Name> (1,663)
LY2228820

>  <Synonyms> (1,663)
N/A

>  <Target> (1,663)
p38 MAPK

>  <Form> (1,663)
Dimesylate

>  <CAS> (1,663)
862507-23-1

>  <URL> (1,663)
http://www.selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,664)
2405

>  <Formula> (1,664)
C23H43N3O5

>  <MolWeight> (1,664)
441.60462

>  <Cat> (1,664)
S1506

>  <Name> (1,664)
Perindopril Erbumine (Aceon)

>  <Synonyms> (1,664)
Perindopril, Coversyl

>  <Target> (1,664)
RAAS

>  <Form> (1,664)
t-Butylamine

>  <CAS> (1,664)
107133-36-8

>  <URL> (1,664)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,665)
2406

>  <Formula> (1,665)
C25H28N6O

>  <MolWeight> (1,665)
428.52942

>  <Cat> (1,665)
S1507

>  <Name> (1,665)
Irbesartan (Avapro)

>  <Synonyms> (1,665)
BMS-186295, SR-47436                                                                          

>  <Target> (1,665)
RAAS

>  <Form> (1,665)
Free Base

>  <CAS> (1,665)
138402-11-6

>  <URL> (1,665)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/07292114262D

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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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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,666)
2407

>  <Formula> (1,666)
C16H18FN3O3

>  <MolWeight> (1,666)
319.3308232

>  <Cat> (1,666)
S1509

>  <Name> (1,666)
Norfloxacin (Norxacin)

>  <Synonyms> (1,666)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (1,666)
Others

>  <Form> (1,666)
Free Base

>  <CAS> (1,666)
70458-96-7

>  <URL> (1,666)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/07292114262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  1  2  0  0  0  0
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  4  9  1  0  0  0  0
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 15 17  1  0  0  0  0
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M  END
>  <Mol_ID> (1,667)
2408

>  <Formula> (1,667)
C8H14N3O6P

>  <MolWeight> (1,667)
279.187021

>  <Cat> (1,667)
S1516

>  <Name> (1,667)
Cidofovir (Vistide)

>  <Synonyms> (1,667)
Vistide

>  <Target> (1,667)
Others

>  <Form> (1,667)
Free Base

>  <CAS> (1,667)
113852-37-2

>  <URL> (1,667)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/07292114262D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,668)
2409

>  <Formula> (1,668)
C19H32N2O4

>  <MolWeight> (1,668)
352.46838

>  <Cat> (1,668)
S1518

>  <Name> (1,668)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (1,668)
NeoProfen

>  <Target> (1,668)
COX

>  <Form> (1,668)
Lysine

>  <CAS> (1,668)
57469-77-9

>  <URL> (1,668)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
CCT129202.cdx
csChFnd80/07292114262D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,669)
2410

>  <Formula> (1,669)
C23H25ClN8OS

>  <MolWeight> (1,669)
497.0156

>  <Cat> (1,669)
S1519

>  <Name> (1,669)
CCT129202

>  <Synonyms> (1,669)
N/A

>  <Target> (1,669)
Aurora Kinase

>  <Form> (1,669)
Free Base

>  <CAS> (1,669)
942947-93-5

>  <URL> (1,669)
http://www.selleckchem.com/products/CCT129202.html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/07292114262D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  3 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1,670)
2411

>  <Formula> (1,670)
C16H22ClN3

>  <MolWeight> (1,670)
291.81898

>  <Cat> (1,670)
S3146

>  <Name> (1,670)
Tripelennamine HCl

>  <Synonyms> (1,670)
N/A 

>  <Target> (1,670)
Histamine Receptor

>  <Form> (1,670)
HCl

>  <CAS> (1,670)
154-69-8

>  <URL> (1,670)
http://www.selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/07292114262D

 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
   12.6402    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Risperidone (Risperdal)

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5-HT Receptor

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Free Base

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106266-06-2

>  <URL> (1,671)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

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csChFnd80/07292114262D

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Alendronate sodium trihydrate

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Sodium Salt

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121268-17-5

>  <URL> (1,672)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/07292114262D

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Aldoril 

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Free Base

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555-30-6

>  <URL> (1,673)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

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DEPOCYT (cytarabine).cdx
csChFnd80/07292114262D

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Cytarabine

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Free Base

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147-94-4

>  <URL> (1,674)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/07292114262D

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>  <Formula> (1,675)
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Torsemide (Demadex)

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Demadex

>  <Target> (1,675)
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Free Base

>  <CAS> (1,675)
56211-40-6

>  <URL> (1,675)
http://www.selleckchem.com/products/Torsemide(Demadex).html

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EPLERENONE (eplerenone).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,676)
2420

>  <Formula> (1,676)
C24H30O6

>  <MolWeight> (1,676)
414.4914

>  <Cat> (1,676)
S1707

>  <Name> (1,676)
Eplerenone

>  <Synonyms> (1,676)
Inspra

>  <Target> (1,676)
Glucocorticoid Receptor

>  <Form> (1,676)
Free Base

>  <CAS> (1,676)
107724-20-9

>  <URL> (1,676)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

$$$$
SOLATENE (beta carotene).cdx
csChFnd80/07292114262D

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 16 35  1  0  0  0  0
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 25 37  1  0  0  0  0
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 33 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,677)
2421

>  <Formula> (1,677)
C40H56

>  <MolWeight> (1,677)
536.87264

>  <Cat> (1,677)
S1767

>  <Name> (1,677)
Beta Carotene

>  <Synonyms> (1,677)
¦Â,¦Â-Carotene, Provitamin A, Solatene, ¦Â-Carotene 

>  <Target> (1,677)
Others

>  <Form> (1,677)
Free Base

>  <CAS> (1,677)
7235-40-7

>  <URL> (1,677)
http://www.selleckchem.com/products/Beta-Carotene.html

$$$$
Deferiprone.cdx
csChFnd80/07292114262D

 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> (1,678)
2422

>  <Formula> (1,678)
C7H9NO2

>  <MolWeight> (1,678)
139.15186

>  <Cat> (1,678)
S4067

>  <Name> (1,678)
Deferiprone

>  <Synonyms> (1,678)
N/A

>  <Target> (1,678)
Others

>  <Form> (1,678)
Free Base

>  <CAS> (1,678)
30652-11-0

>  <URL> (1,678)
http://www.selleckchem.com/products/deferiprone.html

$$$$
Sodium butyrate.cdx
csChFnd80/07292114262D

  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> (1,679)
2425

>  <Formula> (1,679)
C4H7NaO2

>  <MolWeight> (1,679)
110.08695

>  <Cat> (1,679)
S1999

>  <Name> (1,679)
Sodium butyrate

>  <Synonyms> (1,679)
Butyric acid sodium salt

>  <Target> (1,679)
HDAC

>  <Form> (1,679)
Sodium Salt

>  <CAS> (1,679)
156-54-7

>  <URL> (1,679)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Sodium orthovanadate.cdx
csChFnd80/07292114262D

  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
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    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> (1,680)
2426

>  <Formula> (1,680)
Na3O4V

>  <MolWeight> (1,680)
183.90841

>  <Cat> (1,680)
S2000

>  <Name> (1,680)
Sodium orthovanadate

>  <Synonyms> (1,680)
N/A

>  <Target> (1,680)
ATPase

>  <Form> (1,680)
Sodium Salt

>  <CAS> (1,680)
13721-39-6

>  <URL> (1,680)
http://www.selleckchem.com/products/Sodium-orthovanadate.html

$$$$
Taurine.cdx
csChFnd80/07292114262D

  7  6  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
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,681)
2427

>  <Formula> (1,681)
C2H7NO3S

>  <MolWeight> (1,681)
125.14688

>  <Cat> (1,681)
S2008

>  <Name> (1,681)
Taurine

>  <Synonyms> (1,681)
2-Aminoethanesulfonic acid

>  <Target> (1,681)
Others

>  <Form> (1,681)
Free Base

>  <CAS> (1,681)
107-35-7

>  <URL> (1,681)
http://www.selleckchem.com/products/Taurine.html

$$$$
Rheochrysidin.cdx
csChFnd80/07292114262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    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
    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
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   10.8993    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,682)
2428

>  <Formula> (1,682)
C16H12O5

>  <MolWeight> (1,682)
284.26348

>  <Cat> (1,682)
S2395

>  <Name> (1,682)
Rheochrysidin (Physcione)

>  <Synonyms> (1,682)
Physcion, Physcione, Parietin, Emodin 3-methyl ether, NSC 251670 

>  <Target> (1,682)
Others

>  <Form> (1,682)
Free Base

>  <CAS> (1,682)
521-61-9

>  <URL> (1,682)
http://www.selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Fudosteine.cdx
csChFnd80/07292114262D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
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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
M  END
>  <Mol_ID> (1,683)
2429

>  <Formula> (1,683)
C6H13NO3S

>  <MolWeight> (1,683)
179.23732

>  <Cat> (1,683)
S2129

>  <Name> (1,683)
Fudosteine

>  <Synonyms> (1,683)
N/A

>  <Target> (1,683)
Others

>  <Form> (1,683)
Free Base

>  <CAS> (1,683)
13189-98-5

>  <URL> (1,683)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/07292114262D

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 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,684)
2430

>  <Formula> (1,684)
C9H17NO2

>  <MolWeight> (1,684)
171.23678

>  <Cat> (1,684)
S2133

>  <Name> (1,684)
Gabapentin (Neurontin)

>  <Synonyms> (1,684)
Fanatrex, Gabarone, Neurontin

>  <Target> (1,684)
GABA Receptor

>  <Form> (1,684)
Free Base

>  <CAS> (1,684)
60142-96-3

>  <URL> (1,684)
http://www.selleckchem.com/products/Gabapentin(Neurontin).html

$$$$
R 788.cdx
csChFnd80/07292114262D

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   16.9489    9.7879    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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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
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 31 35  1  0  0  0  0
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 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,685)
2433

>  <Formula> (1,685)
C23H24FN6Na2O9P

>  <MolWeight> (1,685)
624.4231642

>  <Cat> (1,685)
S2206

>  <Name> (1,685)
R935788 (Fostamatinib disodium)

>  <Synonyms> (1,685)
N/A 

>  <Target> (1,685)
Syk

>  <Form> (1,685)
Sodium Salt

>  <CAS> (1,685)
1025687-58-4

>  <URL> (1,685)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/07292114262D

 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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    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 18  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,686)
2434

>  <Formula> (1,686)
C15H18N2O

>  <MolWeight> (1,686)
242.31622

>  <Cat> (1,686)
S2251

>  <Name> (1,686)
(-)-Huperzine A (HupA)

>  <Synonyms> (1,686)
N/A

>  <Target> (1,686)
AChR & GluR

>  <Form> (1,686)
Free Base

>  <CAS> (1,686)
102518-79-6

>  <URL> (1,686)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Diosmin.cdx
csChFnd80/07292114262D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,687)
2435

>  <Formula> (1,687)
C28H32O15

>  <MolWeight> (1,687)
608.54468

>  <Cat> (1,687)
S2292

>  <Name> (1,687)
Diosmin

>  <Synonyms> (1,687)
N/A

>  <Target> (1,687)
Others

>  <Form> (1,687)
Free Base

>  <CAS> (1,687)
520-27-4

>  <URL> (1,687)
http://www.selleckchem.com/products/Diosmin.html

$$$$
Donepezil HCl.cdx
csChFnd80/07292114262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    5.5606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,688)
2436

>  <Formula> (1,688)
C24H30ClNO3

>  <MolWeight> (1,688)
415.9529

>  <Cat> (1,688)
S2462

>  <Name> (1,688)
Donepezil HCl (Aricept)

>  <Synonyms> (1,688)
N/A 

>  <Target> (1,688)
AChR

>  <Form> (1,688)
Hydrochloride

>  <CAS> (1,688)
120011-70-3

>  <URL> (1,688)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Itraconazole.cdx
csChFnd80/07292114262D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,689)
2437

>  <Formula> (1,689)
C35H38Cl2N8O4

>  <MolWeight> (1,689)
705.63342

>  <Cat> (1,689)
S2476

>  <Name> (1,689)
Itraconazole (Sporanox)

>  <Synonyms> (1,689)
Sporanox

>  <Target> (1,689)
P450 (e.g. CYP17)

>  <Form> (1,689)
Free Base

>  <CAS> (1,689)
84625-61-6

>  <URL> (1,689)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Neostigmine bromide.cdx
csChFnd80/07292114262D

 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> (1,690)
2438

>  <Formula> (1,690)
C12H19BrN2O2

>  <MolWeight> (1,690)
303.19546

>  <Cat> (1,690)
S2490

>  <Name> (1,690)
Neostigmine bromide (Prostigmin)

>  <Synonyms> (1,690)
Prostigmin, Vagostigmin

>  <Target> (1,690)
AChR

>  <Form> (1,690)
Bromide

>  <CAS> (1,690)
114-80-7

>  <URL> (1,690)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/07292114262D

 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
    1.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,691)
2439

>  <Formula> (1,691)
C13H23NO7S

>  <MolWeight> (1,691)
337.38922

>  <Cat> (1,691)
S2507

>  <Name> (1,691)
Salbutamol sulfate (Albuterol)

>  <Synonyms> (1,691)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,691)
Adrenergic Receptor

>  <Form> (1,691)
Sulfate

>  <CAS> (1,691)
51022-70-9

>  <URL> (1,691)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/07292114262D

 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
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    6.0622    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C22H23ClN2O8

>  <MolWeight> (1,692)
478.87962

>  <Cat> (1,692)
S2527

>  <Name> (1,692)
Methacycline hydrochloride (Physiomycine)

>  <Synonyms> (1,692)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline 

>  <Target> (1,692)
Antifection

>  <Form> (1,692)
Hydrochloride 

>  <CAS> (1,692)
3963-95-9

>  <URL> (1,692)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/07292114262D

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2441

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C10H12N2O5S

>  <MolWeight> (1,693)
272.27768

>  <Cat> (1,693)
S2530

>  <Name> (1,693)
7-Aminocephalosporanic acid

>  <Synonyms> (1,693)
7-ACA 

>  <Target> (1,693)
Others

>  <Form> (1,693)
Free Base

>  <CAS> (1,693)
957-68-6

>  <URL> (1,693)
http://www.selleckchem.com/products/7-Aminocephalosporanic-acid.html

$$$$
untitled.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,694)
2444

>  <Formula> (1,694)
C15H9FN2O3

>  <MolWeight> (1,694)
284.2419632

>  <Cat> (1,694)
S6003

>  <Name> (1,694)
PTC124 (Ataluren)

>  <Synonyms> (1,694)
N/A 

>  <Target> (1,694)
CFTR

>  <Form> (1,694)
Free Base

>  <CAS> (1,694)
775304-57-9

>  <URL> (1,694)
http://www.selleckchem.com/products/PTC124.html

$$$$
untitled.cdx
csChFnd80/07292114262D

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2445

>  <Formula> (1,695)
C19H12F4N4O2

>  <MolWeight> (1,695)
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>  <Name> (1,695)
VX-702

>  <Synonyms> (1,695)
N/A

>  <Target> (1,695)
p38 MAPK 

>  <Form> (1,695)
Free Base

>  <CAS> (1,695)
745833-23-2

>  <URL> (1,695)
http://www.selleckchem.com/products/VX-702.html

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/07292114262D

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>  <Formula> (1,696)
C17H20ClF2N3O3

>  <MolWeight> (1,696)
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>  <Cat> (1,696)
S2539

>  <Name> (1,696)
Lomefloxacin hydrochloride (Maxaquin)

>  <Synonyms> (1,696)
Maxaquin, Okacyn, Uniquin

>  <Target> (1,696)
Antifection

>  <Form> (1,696)
Hydrochloride 

>  <CAS> (1,696)
98079-52-8

>  <URL> (1,696)
http://www.selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/07292114262D

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M  END
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2449

>  <Formula> (1,697)
C8H9ClN4

>  <MolWeight> (1,697)
196.63686

>  <Cat> (1,697)
S2562

>  <Name> (1,697)
Hydralazine hydrochloride

>  <Synonyms> (1,697)
Apresoline

>  <Target> (1,697)
Others

>  <Form> (1,697)
Hydrochloride

>  <CAS> (1,697)
304-20-1

>  <URL> (1,697)
http://www.selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
PK-1587.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,698)
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>  <Formula> (1,698)
C32H41N9O4

>  <MolWeight> (1,698)
615.72584

>  <Cat> (1,698)
S2628

>  <Name> (1,698)
PF-05212384 (PKI-587)

>  <Synonyms> (1,698)
N/A 

>  <Target> (1,698)
mTOR, PI3K

>  <Form> (1,698)
Free Base

>  <CAS> (1,698)
1197160-78-3

>  <URL> (1,698)
http://www.selleckchem.com/products/pki587.html

$$$$
3.cdx
csChFnd80/07292114262D

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>  <Formula> (1,699)
C26H24F4N6O

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>  <Cat> (1,699)
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>  <Name> (1,699)
Taladegib (LY2940680)

>  <Synonyms> (1,699)
N/A

>  <Target> (1,699)
Hedgehog, Smoothened

>  <Form> (1,699)
Free Base

>  <CAS> (1,699)
1258861-20-9

>  <URL> (1,699)
http://www.selleckchem.com/products/ly2940680.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/07292114262D

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>  <Cat> (1,700)
S2638

>  <Name> (1,700)
NU7441(KU-57788)

>  <Synonyms> (1,700)
N/A 

>  <Target> (1,700)
DNA-PK, PI3K

>  <Form> (1,700)
Free Base

>  <CAS> (1,700)
503468-95-9 

>  <URL> (1,700)
http://www.selleckchem.com/products/nu7441.html

$$$$
SCH 900776.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,701)
2455

>  <Formula> (1,701)
C15H18BrN7

>  <MolWeight> (1,701)
376.25432

>  <Cat> (1,701)
S2735

>  <Name> (1,701)
MK-8776 (SCH 900776)

>  <Synonyms> (1,701)
N/A

>  <Target> (1,701)
CHK

>  <Form> (1,701)
Free Base

>  <CAS> (1,701)
891494-63-6

>  <URL> (1,701)
http://www.selleckchem.com/products/sch-900776.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,702)
2458

>  <Formula> (1,702)
C25H29Cl3N2

>  <MolWeight> (1,702)
463.87016

>  <Cat> (1,702)
S1986

>  <Name> (1,702)
Meclizine dihydrochloride

>  <Synonyms> (1,702)
N/A

>  <Target> (1,702)
Others

>  <Form> (1,702)
Dihydrochloride

>  <CAS> (1,702)
1104-22-9

>  <URL> (1,702)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/07292114262D

 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
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    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,703)
2459

>  <Formula> (1,703)
C12H20ClN3O

>  <MolWeight> (1,703)
257.7597

>  <Cat> (1,703)
S1995

>  <Name> (1,703)
Procarbazine hydrochloride (Matulane)

>  <Synonyms> (1,703)
N/A 

>  <Target> (1,703)
DNA/RNA

>  <Form> (1,703)
Hydrochloride

>  <CAS> (1,703)
366-70-1

>  <URL> (1,703)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/07292114262D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    2.1544    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  2  0  0  0  0
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M  END
>  <Mol_ID> (1,704)
2460

>  <Formula> (1,704)
C14H15Cl2NS

>  <MolWeight> (1,704)
300.2466

>  <Cat> (1,704)
S1984

>  <Name> (1,704)
Ticlopidine hydrochloride

>  <Synonyms> (1,704)
N/A

>  <Target> (1,704)
P2 Receptor

>  <Form> (1,704)
Hydrochloride

>  <CAS> (1,704)
53885-35-1

>  <URL> (1,704)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/07292114262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,705)
2461

>  <Formula> (1,705)
C19H23Cl2N5O

>  <MolWeight> (1,705)
408.32482

>  <Cat> (1,705)
S2582

>  <Name> (1,705)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (1,705)
N/A 

>  <Target> (1,705)
5-HT Receptor

>  <Form> (1,705)
Hydrochloride

>  <CAS> (1,705)
25332-39-2 

>  <URL> (1,705)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/07292114262D

 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> (1,706)
2462

>  <Formula> (1,706)
C23H14Na2O11

>  <MolWeight> (1,706)
512.3302

>  <Cat> (1,706)
S1911

>  <Name> (1,706)
Disodium Cromoglycate

>  <Synonyms> (1,706)
Gynazole

>  <Target> (1,706)
Calcium Channel

>  <Form> (1,706)
Disodium Salt

>  <CAS> (1,706)
15826-37-6

>  <URL> (1,706)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Tranexamic acid.cdx
csChFnd80/07292114262D

 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> (1,707)
2464

>  <Formula> (1,707)
C8H15NO2

>  <MolWeight> (1,707)
157.2102

>  <Cat> (1,707)
S1875

>  <Name> (1,707)
Tranexamic acid (Transamin)

>  <Synonyms> (1,707)
Cyklokapron 

>  <Form> (1,707)
Free Base

>  <CAS> (1,707)
1197-18-8

>  <URL> (1,707)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

$$$$
Flubendazole.cdx
csChFnd80/07292114262D

 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
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  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  1  1  0  0  0  0
  4 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  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
 17 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
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,708)
2465

>  <Formula> (1,708)
C16H12FN3O3

>  <MolWeight> (1,708)
313.2831832

>  <Cat> (1,708)
S1837

>  <Name> (1,708)
Flubendazole (Flutelmium)

>  <Synonyms> (1,708)
N/A 

>  <Target> (1,708)
Others

>  <Form> (1,708)
Free Base

>  <CAS> (1,708)
31430-15-6

>  <URL> (1,708)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/07292114262D

 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
 26 27  1  0  0  0  0
 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> (1,709)
2468

>  <Formula> (1,709)
C18H34ClN2O8PS

>  <MolWeight> (1,709)
504.962921

>  <Cat> (1,709)
S2048

>  <Name> (1,709)
Clindamycin phosphate

>  <Synonyms> (1,709)
N/A

>  <Target> (1,709)
Antifection

>  <Form> (1,709)
Free Base

>  <CAS> (1,709)
24729-96-2

>  <URL> (1,709)
http://www.selleckchem.com/products/clindamycin-phosphate.html

$$$$
Etidronate.cdx
csChFnd80/07292114262D

 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> (1,710)
2469

>  <Formula> (1,710)
C2H8O7P2

>  <MolWeight> (1,710)
206.028242

>  <Cat> (1,710)
S1857

>  <Name> (1,710)
Etidronate (Didronel)

>  <Synonyms> (1,710)
N/A 

>  <Target> (1,710)
phosphatase

>  <Form> (1,710)
Free Base

>  <CAS> (1,710)
2809-21-4

>  <URL> (1,710)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
Lornoxicam.cdx
csChFnd80/07292114262D

 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
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    5.7635    2.6016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.3323    1.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9301    4.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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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 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,716)
2479

>  <Formula> (1,716)
C18H22N2O

>  <MolWeight> (1,716)
282.38008

>  <Cat> (1,716)
S7111

>  <Name> (1,716)
NLG919

>  <Synonyms> (1,716)
N/A

>  <Target> (1,716)
IDO

>  <Form> (1,716)
Free Base

>  <CAS> (1,716)
1402836-58-1

>  <URL> (1,716)
http://www.selleckchem.com/products/nlg919.html

$$$$
Paromomycin Sulfate.cdx
csChFnd80/07292114262D

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    1.4298   11.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 28 24  1  0  0  0  0
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 25 30  1  1  0  0  0
 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
 32 33  1  0  0  0  0
 31 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
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 39 34  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 37 42  1  1  0  0  0
 35 43  1  1  0  0  0
 36 44  1  6  0  0  0
 34 45  1  6  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
M  END
>  <Mol_ID> (1,717)
2480

>  <Formula> (1,717)
C23H47N5O18S

>  <MolWeight> (1,717)
713.70698

>  <Cat> (1,717)
S4183

>  <Name> (1,717)
Paromomycin Sulfate

>  <Synonyms> (1,717)
N/A

>  <Target> (1,717)
Antifection

>  <Form> (1,717)
Sulfate

>  <CAS> (1,717)
1263-89-4

>  <URL> (1,717)
http://www.selleckchem.com/products/paromomycin-sulfate.html

$$$$

csChFnd80/07292114262D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,718)
2481

>  <Formula> (1,718)
C26H24N6O4S

>  <MolWeight> (1,718)
516.57156

>  <Cat> (1,718)
S4236

>  <Name> (1,718)
Proflavine Hemisulfate

>  <Synonyms> (1,718)
N/A

>  <Target> (1,718)
Antifection

>  <Form> (1,718)
Sulfate

>  <CAS> (1,718)
1811-28-5

>  <URL> (1,718)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/07292114262D

 14 13  0  0  0  0  0  0  0  0999 V2000
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    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,719)
2482

>  <Formula> (1,719)
C6H10NaO6

>  <MolWeight> (1,719)
201.12977

>  <Cat> (1,719)
S4245

>  <Name> (1,719)
Sodium ascorbate

>  <Synonyms> (1,719)
N/A

>  <Target> (1,719)
Vitamin

>  <Form> (1,719)
Sodium Salt

>  <CAS> (1,719)
134-03-2

>  <URL> (1,719)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Clodronate disodium.cdx
csChFnd80/07292114262D

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Clodronate Disodium

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N/A

>  <Target> (1,720)
Others

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Disodium salt

>  <CAS> (1,720)
22560-50-5, 10596-23-3(free base)

>  <URL> (1,720)
http://www.selleckchem.com/products/clodronate-disodium.html

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DBeQ

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N/A

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p97

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Free Base

>  <CAS> (1,721)
177355-84-9

>  <URL> (1,721)
http://www.selleckchem.com/products/dbeq.html

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csChFnd80/07292114262D

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IAP

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873652-48-3

>  <URL> (1,722)
http://www.selleckchem.com/products/gdc-0152.html

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66701-25-5

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Histone Methyltransferase

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1450655-76-1

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1207293-36-4

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

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ditrifluoroacetic acid

>  <CAS> (1,731)
250612-42-1

>  <URL> (1,731)
http://www.selleckchem.com/products/cyclo-rgdyk.html

$$$$
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>  <Name> (1,732)
NPS-1034

>  <Synonyms> (1,732)
N/A

>  <Target> (1,732)
c-Met

>  <Form> (1,732)
Free Base

>  <CAS> (1,732)
1221713-92-3

>  <URL> (1,732)
http://www.selleckchem.com/products/nps-1034.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,733)
2501

>  <Formula> (1,733)
C16H31N2O8P

>  <MolWeight> (1,733)
410.399701

>  <Cat> (1,733)
S2597

>  <Name> (1,733)
Oseltamivir Phosphate

>  <Synonyms> (1,733)
N/A

>  <Target> (1,733)
Antifection

>  <Form> (1,733)
Phosphate salt

>  <CAS> (1,733)
204255-11-8

>  <URL> (1,733)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
S4117.cdx
csChFnd80/07292114262D

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>  <Formula> (1,734)
C5H15N3O8P2

>  <MolWeight> (1,734)
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>  <Cat> (1,734)
S4117

>  <Name> (1,734)
Histamine Phosphate

>  <Synonyms> (1,734)
N/A

>  <Target> (1,734)
Histamine Receptor

>  <Form> (1,734)
Free Base

>  <CAS> (1,734)
51-74-1

>  <URL> (1,734)
http://www.selleckchem.com/products/histamine-phosphate.html

$$$$
AMI-1.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,735)
2504

>  <Formula> (1,735)
C21H14N2Na2O9S2

>  <MolWeight> (1,735)
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>  <Cat> (1,735)
S7884

>  <Name> (1,735)
AMI-1

>  <Synonyms> (1,735)
N/A

>  <Target> (1,735)
Histone Methyltransferase

>  <Form> (1,735)
disodium salt

>  <CAS> (1,735)
20324-87-2

>  <URL> (1,735)
http://www.selleckchem.com/products/ami-1.html

$$$$
GDC0623.cdx
csChFnd80/07292114262D

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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,739)
2510

>  <Formula> (1,739)
C18H23N5NaO8P

>  <MolWeight> (1,739)
491.367451

>  <Cat> (1,739)
S7858

>  <Name> (1,739)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (1,739)
dbcAMP

>  <Target> (1,739)
PKA

>  <Form> (1,739)
sodium salt

>  <CAS> (1,739)
16980-89-5

>  <URL> (1,739)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
UM171.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,740)
2511

>  <Formula> (1,740)
C25H27N9

>  <MolWeight> (1,740)
453.54218

>  <Cat> (1,740)
S7608

>  <Name> (1,740)
UM171

>  <Synonyms> (1,740)
N/A

>  <Target> (1,740)
Others

>  <Form> (1,740)
Free Base

>  <CAS> (1,740)
1448724-09-1

>  <URL> (1,740)
http://www.selleckchem.com/products/um171.html

$$$$
Pyrilamine Maleate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,741)
2512

>  <Formula> (1,741)
C21H27N3O5

>  <MolWeight> (1,741)
401.45618

>  <Cat> (1,741)
S4382

>  <Name> (1,741)
Pyrilamine maleate

>  <Synonyms> (1,741)
Mepyramine Maleate

>  <Target> (1,741)
Others

>  <Form> (1,741)
maleate

>  <CAS> (1,741)
59-33-6

>  <URL> (1,741)
http://www.selleckchem.com/products/pyrila

$$$$
8-Bromo-cAMP.cdx
csChFnd80/07292114262D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,742)
2514

>  <Formula> (1,742)
C10H10BrN5NaO6P

>  <MolWeight> (1,742)
430.083831

>  <Cat> (1,742)
S7857

>  <Name> (1,742)
8-Bromo-cAMP

>  <Synonyms> (1,742)
N/A

>  <Target> (1,742)
PKA

>  <Form> (1,742)
sodium salt

>  <CAS> (1,742)
76939-46-3

>  <URL> (1,742)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,743)
2515

>  <Formula> (1,743)
C11H13BrFN7O4S

>  <MolWeight> (1,743)
438.2328232

>  <Cat> (1,743)
S7910

>  <Name> (1,743)
Epacadostat (INCB024360)

>  <Synonyms> (1,743)
N/A

>  <Target> (1,743)
IDO

>  <Form> (1,743)
Free Base

>  <CAS> (1,743)
1204669-58-8

>  <URL> (1,743)
http://www.selleckchem.com/products/epacadostat-incb024360.html

$$$$
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>  <URL> (1,745)
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1609960-30-6

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Histone Methyltransferase

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1346572-63-1

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$$$$
Oltipraz.cdx
csChFnd80/07292114262D

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Oltipraz

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>  <Target> (1,748)
Nrf2

>  <Form> (1,748)
Free Base

>  <CAS> (1,748)
64224-21-1

>  <URL> (1,748)
http://www.selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/07292114262D

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C28H32O6

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FLLL32

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N/A

>  <Target> (1,749)
JAK

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Free Base

>  <CAS> (1,749)
1226895-15-3

>  <URL> (1,749)
http://www.selleckchem.com/products/flll32.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/07292114262D

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2524

>  <Formula> (1,750)
C9H11BrN2O5

>  <MolWeight> (1,750)
307.09804

>  <Cat> (1,750)
S7918

>  <Name> (1,750)
Bromodeoxyuridine (BrdU)

>  <Synonyms> (1,750)
N/A

>  <Target> (1,750)
DNA/RNA Synthesis

>  <Form> (1,750)
Free Base

>  <CAS> (1,750)
59-14-3

>  <URL> (1,750)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,751)
2525

>  <Formula> (1,751)
C5H6Na2O5

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>  <Cat> (1,751)
S7873

>  <Name> (1,751)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (1,751)
N/A

>  <Target> (1,751)
Others

>  <Form> (1,751)
disodium salt

>  <CAS> (1,751)
103404-90-6

>  <URL> (1,751)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,752)
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>  <Formula> (1,752)
C26H44NNaO6S

>  <MolWeight> (1,752)
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>  <Cat> (1,752)
S7896

>  <Name> (1,752)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (1,752)
N/A

>  <Target> (1,752)
Antifection

>  <Form> (1,752)
sodium salt

>  <CAS> (1,752)
35807-85-3

>  <URL> (1,752)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/07292114262D

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PI3K

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1282512-48-4

>  <URL> (1,753)
http://www.selleckchem.com/products/gdc-0032.html

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Histone Methyltransferase

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Free Base

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1802175-06-9

>  <URL> (1,754)
http://www.selleckchem.com/products/cpi-360.html

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1351635-67-0

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832115-62-5

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>  <Mol_ID> (1,757)
2531

>  <Formula> (1,757)
C25H32O13

>  <MolWeight> (1,757)
540.51378

>  <Cat> (1,757)
S7867

>  <Name> (1,757)
Oleuropein

>  <Synonyms> (1,757)
N/A

>  <Target> (1,757)
ROS

>  <Form> (1,757)
Free Base

>  <CAS> (1,757)
32619-42-4

>  <URL> (1,757)
http://www.selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,758)
2532

>  <Formula> (1,758)
C39H67N5O7

>  <MolWeight> (1,758)
717.97858

>  <Cat> (1,758)
S7721

>  <Name> (1,758)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (1,758)
N/A

>  <Target> (1,758)
Microtubule Associated

>  <Form> (1,758)
Free Base

>  <CAS> (1,758)
474645-27-7

>  <URL> (1,758)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Dp44mT.cdx
csChFnd80/07292114262D

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M  CFW   7 B_NG_STER 1
M  END
>  <Mol_ID> (1,759)
2533

>  <Formula> (1,759)
C14H15N5S

>  <MolWeight> (1,759)
285.3674

>  <Cat> (1,759)
S7909

>  <Name> (1,759)
Dp44mT

>  <Synonyms> (1,759)
N/A

>  <Target> (1,759)
Others

>  <Form> (1,759)
Free Base

>  <CAS> (1,759)
152095-12-0

>  <URL> (1,759)
http://www.selleckchem.com/products/dp44mt.html

$$$$
Vidofludimus .cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,760)
2534

>  <Formula> (1,760)
C20H18FNO4

>  <MolWeight> (1,760)
355.3596232

>  <Cat> (1,760)
S7262

>  <Name> (1,760)
Vidofludimus

>  <Synonyms> (1,760)
SC12267, 4SC-101

>  <Target> (1,760)
Dehydrogenase

>  <Form> (1,760)
Free Base

>  <CAS> (1,760)
717824-30-1

>  <URL> (1,760)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
PF-03084014.cdx
csChFnd80/07292114262D

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>  <Name> (1,761)
PF-03084014 (PF-3084014)

>  <Synonyms> (1,761)
N/A

>  <Target> (1,761)
Gamma-secretase

>  <Form> (1,761)
Free Base

>  <CAS> (1,761)
1290543-63-3

>  <URL> (1,761)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/07292114262D

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>  <Formula> (1,762)
C25H29N3O3

>  <MolWeight> (1,762)
419.51606

>  <Cat> (1,762)
S7912

>  <Name> (1,762)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (1,762)
N/A

>  <Target> (1,762)
PD-1/PD-L1

>  <Form> (1,762)
Free Base

>  <CAS> (1,762)
1675203-84-5

>  <URL> (1,762)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/07292114262D

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Tiplaxtinin (PAI-039)

>  <Synonyms> (1,763)
N/A

>  <Target> (1,763)
Others

>  <Form> (1,763)
Free Base

>  <CAS> (1,763)
393105-53-8

>  <URL> (1,763)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

$$$$
GSK2801.cdx
csChFnd80/07292114262D

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>  <MolWeight> (1,764)
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>  <Name> (1,764)
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>  <Synonyms> (1,764)
N/A

>  <Target> (1,764)
Epigenetic Reader Domain

>  <Form> (1,764)
Free Base

>  <CAS> (1,764)
1619994-68-1

>  <URL> (1,764)
http://www.selleckchem.com/products/gsk2801.html

$$$$
SBI-0206965.cdx
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1449685-96-4

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    8.7512    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.9087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,783)
2560

>  <Formula> (1,783)
C21H25ClN2O2

>  <MolWeight> (1,783)
372.8884

>  <Cat> (1,783)
S8483

>  <Name> (1,783)
CBL0137(CBL-0137)

>  <Synonyms> (1,783)
CBLC137, Curaxin 137

>  <Target> (1,783)
FACT,p53,NF-¦ÊB 

>  <Form> (1,783)
hydrochloride

>  <CAS> (1,783)
1197397-89-9

>  <URL> (1,783)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/07292114262D

  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> (1,784)
2561

>  <Formula> (1,784)
R

>  <Cat> (1,784)
S5104

>  <Name> (1,784)
Tea polyphenol

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
Others

>  <CAS> (1,784)
84650-60-2

>  <URL> (1,784)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5120 Elemicin.cdx
csChFnd80/07292114262D

 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> (1,785)
2562

>  <Formula> (1,785)
C12H16O3

>  <MolWeight> (1,785)
208.25364

>  <Cat> (1,785)
S5120

>  <Name> (1,785)
Elemicin

>  <Synonyms> (1,785)
3,4,5-trimethoxyallylbenzene

>  <Target> (1,785)
Others

>  <Form> (1,785)
free base

>  <CAS> (1,785)
487-11-6

>  <URL> (1,785)
http://www.selleckchem.com/products/elemicin.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/07292114262D

 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> (1,786)
2564

>  <Formula> (1,786)
C13H22O3

>  <MolWeight> (1,786)
226.31198

>  <Cat> (1,786)
S5139

>  <Name> (1,786)
Methyl Dihydrojasmonate

>  <Synonyms> (1,786)
Hedione, Kharismal

>  <Target> (1,786)
Others

>  <Form> (1,786)
free base

>  <CAS> (1,786)
24851-98-7

>  <URL> (1,786)
http://www.selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5138 Citral.cdx
csChFnd80/07292114262D

 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> (1,787)
2565

>  <Formula> (1,787)
C10H16O

>  <MolWeight> (1,787)
152.23344

>  <Cat> (1,787)
S5138

>  <Name> (1,787)
Citral

>  <Synonyms> (1,787)
Geranialdehyde

>  <Target> (1,787)
Others

>  <Form> (1,787)
free base

>  <CAS> (1,787)
5392-40-5

>  <URL> (1,787)
http://www.selleckchem.com/products/citral.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/07292114262D

 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> (1,788)
2566

>  <Formula> (1,788)
C8H16O2

>  <MolWeight> (1,788)
144.21144

>  <Cat> (1,788)
S3944

>  <Name> (1,788)
Valproic acid

>  <Synonyms> (1,788)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (1,788)
HDAC1

>  <Form> (1,788)
free base

>  <CAS> (1,788)
99-66-1

>  <URL> (1,788)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S5119 Olivetol.cdx
csChFnd80/07292114262D

 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> (1,789)
2571

>  <Formula> (1,789)
C11H16O2

>  <MolWeight> (1,789)
180.24354

>  <Cat> (1,789)
S5119

>  <Name> (1,789)
Olivetol

>  <Synonyms> (1,789)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (1,789)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (1,789)
free base

>  <CAS> (1,789)
500-66-3

>  <URL> (1,789)
http://www.selleckchem.com/products/olivetol.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/07292114262D

 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> (1,790)
2576

>  <Formula> (1,790)
C19H21NO2

>  <MolWeight> (1,790)
295.37554

>  <Cat> (1,790)
S3821

>  <Name> (1,790)
Nuciferine

>  <Synonyms> (1,790)
Sanjoinine E, (-)-Nuciferine, VLT 049|

>  <Target> (1,790)
Others

>  <Form> (1,790)
free base

>  <CAS> (1,790)
475-83-2

>  <URL> (1,790)
http://www.selleckchem.com/products/nuciferine.html

$$$$
ONC212.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,791)
2578

>  <Formula> (1,791)
C24H23F3N4O

>  <MolWeight> (1,791)
440.4608296

>  <Cat> (1,791)
S8673

>  <Name> (1,791)
ONC212

>  <Synonyms> (1,791)
N/A

>  <Target> (1,791)
Others

>  <Form> (1,791)
free base

>  <CAS> (1,791)
1807861-48-8

>  <URL> (1,791)
http://www.selleckchem.com/products/onc212.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,792)
2579

>  <Formula> (1,792)
C54H83NaO23

>  <MolWeight> (1,792)
1123.21279

>  <Cat> (1,792)
S3770

>  <Name> (1,792)
Sodium Aescinate

>  <Synonyms> (1,792)
Escin sodium salt

>  <Target> (1,792)
Others

>  <Form> (1,792)
sodium salt

>  <CAS> (1,792)
20977-05-3

>  <URL> (1,792)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/07292114262D

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2581

>  <Formula> (1,793)
C10H14O

>  <MolWeight> (1,793)
150.21756

>  <Cat> (1,793)
S3788

>  <Name> (1,793)
Carvacrol

>  <Synonyms> (1,793)
cymophenol

>  <Target> (1,793)
Others

>  <Form> (1,793)
free base

>  <CAS> (1,793)
499-75-2

>  <URL> (1,793)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3779 cis-Anethol.cdx
csChFnd80/07292114262D

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    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> (1,794)
2582

>  <Formula> (1,794)
C10H12O

>  <MolWeight> (1,794)
148.20168

>  <Cat> (1,794)
S3779

>  <Name> (1,794)
cis-Anethole

>  <Synonyms> (1,794)
(Z)-Anethole, Cis-p-Propenylanisole, Cis-p-Anethole

>  <Target> (1,794)
Others

>  <Form> (1,794)
free base

>  <CAS> (1,794)
104-46-1

>  <URL> (1,794)
http://www.selleckchem.com/products/cis-anethole.html

$$$$
S3752 isoleucine.cdx
csChFnd80/07292114262D

  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> (1,795)
2583

>  <Formula> (1,795)
C6H13NO2

>  <MolWeight> (1,795)
131.17292

>  <Cat> (1,795)
S3752

>  <Name> (1,795)
isoleucine

>  <Synonyms> (1,795)
Ile

>  <Target> (1,795)
Others

>  <Form> (1,795)
free base

>  <CAS> (1,795)
73-32-5

>  <URL> (1,795)
http://www.selleckchem.com/products/isoleucine.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/07292114262D

 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> (1,796)
2585

>  <Formula> (1,796)
C10H16O

>  <MolWeight> (1,796)
152.23344

>  <Cat> (1,796)
S3853

>  <Name> (1,796)
Perillyl alcohol

>  <Synonyms> (1,796)
Perilla alcohol, Isocarveol

>  <Target> (1,796)
Others

>  <Form> (1,796)
free base

>  <CAS> (1,796)
536-59-4

>  <URL> (1,796)
http://www.selleckchem.com/products/perillyl-alcohol.html

$$$$
S3871 Muscone.cdx
csChFnd80/07292114262D

 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> (1,797)
2587

>  <Formula> (1,797)
C16H30O

>  <MolWeight> (1,797)
238.4088

>  <Cat> (1,797)
S3871

>  <Name> (1,797)
Muscone

>  <Synonyms> (1,797)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (1,797)
Immunology & Inflammation

>  <Form> (1,797)
free base

>  <CAS> (1,797)
541-91-3

>  <URL> (1,797)
http://www.selleckchem.com/products/muscone.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/07292114262D

 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> (1,798)
2590

>  <Formula> (1,798)
C12H20O2

>  <MolWeight> (1,798)
196.286

>  <Cat> (1,798)
S3893

>  <Name> (1,798)
Bornyl acetate

>  <Synonyms> (1,798)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (1,798)
Immunology & Inflammation

>  <Form> (1,798)
free base

>  <CAS> (1,798)
76-49-3

>  <URL> (1,798)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/07292114262D

 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> (1,799)
2591

>  <Formula> (1,799)
C5H10N2O3

>  <MolWeight> (1,799)
146.1445

>  <Cat> (1,799)
S3963

>  <Name> (1,799)
DL-Glutamine

>  <Synonyms> (1,799)
Glutamin, 2-amino-4-carbamoylbutanoic acid

>  <Target> (1,799)
Others

>  <Form> (1,799)
free base

>  <CAS> (1,799)
1825942

>  <URL> (1,799)
http://www.selleckchem.com/products/dl-glutamine.html

$$$$
S3891 Vincamine.cdx
csChFnd80/07292114262D

 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> (1,800)
2592

>  <Formula> (1,800)
C21H26N2O3

>  <MolWeight> (1,800)
354.44274

>  <Cat> (1,800)
S3891

>  <Name> (1,800)
Vincamine

>  <Synonyms> (1,800)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (1,800)
Others

>  <Form> (1,800)
free base

>  <CAS> (1,800)
1617-90-9

>  <URL> (1,800)
http://www.selleckchem.com/products/vincamine.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/07292114262D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.4240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6249    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    5.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939    5.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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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M  END
>  <Mol_ID> (1,801)
2593

>  <Formula> (1,801)
C17H15N9

>  <MolWeight> (1,801)
345.3613

>  <Cat> (1,801)
S7674

>  <Name> (1,801)
Savolitinib(AZD6094, HMPL-504)

>  <Synonyms> (1,801)
Volitinib

>  <Target> (1,801)
MET

>  <Form> (1,801)
free base

>  <CAS> (1,801)
1313725-88-0

>  <URL> (1,801)
http://www.selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/07292114262D

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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,802)
2594

>  <Formula> (1,802)
C14H27NaO5S

>  <MolWeight> (1,802)
330.41595

>  <Cat> (1,802)
S3801

>  <Name> (1,802)
Sodium Houttuyfonate

>  <Synonyms> (1,802)
N/A

>  <Target> (1,802)
Antifection

>  <Form> (1,802)
sodium salt

>  <CAS> (1,802)
1847-58-1

>  <URL> (1,802)
http://www.selleckchem.com/products/sodium-houttuyfonate.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,803)
2595

>  <Formula> (1,803)
C18H24O

>  <MolWeight> (1,803)
256.38256

>  <Cat> (1,803)
S3813

>  <Name> (1,803)
Bakuchiol

>  <Synonyms> (1,803)
(S)-(+)-Bakuchiol

>  <Target> (1,803)
Immunology & Inflammation related

>  <Form> (1,803)
free base

>  <CAS> (1,803)
10309-37-2

>  <URL> (1,803)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
WT161.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,804)
2596

>  <Formula> (1,804)
C27H30N4O3

>  <MolWeight> (1,804)
458.5521

>  <Cat> (1,804)
S8495

>  <Name> (1,804)
WT161

>  <Synonyms> (1,804)
N/A

>  <Target> (1,804)
HDAC1,2,6

>  <Form> (1,804)
free base

>  <CAS> (1,804)
1206731-57-8

>  <URL> (1,804)
http://www.selleckchem.com/products/wt161.html

$$$$
BTSA1.cdx
csChFnd80/07292114262D

 30 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,805)
2597

>  <Formula> (1,805)
C21H14N6OS2

>  <MolWeight> (1,805)
430.50546

>  <Cat> (1,805)
S8650

>  <Name> (1,805)
BTSA1

>  <Synonyms> (1,805)
N/A

>  <Target> (1,805)
Bax

>  <Form> (1,805)
free base

>  <CAS> (1,805)
314761-14-3

>  <URL> (1,805)
http://www.selleckchem.com/products/btsa1.html

$$$$
Vitamin A palmitate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,806)
2601

>  <Formula> (1,806)
C36H60O2

>  <MolWeight> (1,806)
524.8604

>  <Cat> (1,806)
S4126

>  <Name> (1,806)
Vitamin A Palmitate

>  <Synonyms> (1,806)
N/A

>  <Target> (1,806)
Others

>  <Form> (1,806)
Free Base

>  <CAS> (1,806)
79-81-2 

>  <URL> (1,806)
http://www.selleckchem.com/products/vitamin-a-palmitate.html

$$$$
Bromosporine.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,807)
2602

>  <Formula> (1,807)
C17H20N6O4S

>  <MolWeight> (1,807)
404.4435

>  <Cat> (1,807)
S7233

>  <Name> (1,807)
Bromosporine

>  <Synonyms> (1,807)
N/A

>  <Target> (1,807)
Epigenetic Reader Domain

>  <Form> (1,807)
Free Base

>  <URL> (1,807)
http://www.selleckchem.com/products/bromosporine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,808)
2604

>  <Formula> (1,808)
C23H28ClN3O7

>  <MolWeight> (1,808)
493.93732

>  <Cat> (1,808)
S4226

>  <Name> (1,808)
Minocycline HCl

>  <Synonyms> (1,808)
N/A

>  <Target> (1,808)
Antifectio

>  <Form> (1,808)
Hydrochloride

>  <CAS> (1,808)
13614-98-7

>  <URL> (1,808)
http://www.selleckchem.com/products/minocycline-hcl.html

$$$$
NSC 405020.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,809)
2605

>  <Formula> (1,809)
C12H15Cl2NO

>  <MolWeight> (1,809)
260.1596

>  <Cat> (1,809)
S8072

>  <Name> (1,809)
NSC 405020

>  <Synonyms> (1,809)
STK029746

>  <Target> (1,809)
MMP

>  <Form> (1,809)
Free Base

>  <CAS> (1,809)
2044451

>  <URL> (1,809)
http://www.selleckchem.com/products/nsc-405020.html

$$$$
192441-08-0.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,810)
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>  <Formula> (1,810)
C10H8BrN5OS

>  <MolWeight> (1,810)
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>  <Cat> (1,810)
S8056

>  <Name> (1,810)
Lomeguatrib

>  <Synonyms> (1,810)
PaTrin-2

>  <Target> (1,810)
DNA Methyltransferase

>  <Form> (1,810)
Free Base

>  <CAS> (1,810)
192441-08-0

>  <URL> (1,810)
http://www.selleckchem.com/products/lomeguatrib.html

$$$$
NSC319726.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,811)
2608

>  <Formula> (1,811)
C11H14N4S

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234.32066

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>  <Name> (1,811)
NSC319726

>  <Synonyms> (1,811)
N/A

>  <Target> (1,811)
p53

>  <Form> (1,811)
Free Base

>  <CAS> (1,811)
71555-25-4

>  <URL> (1,811)
http://www.selleckchem.com/products/nsc319726.html

$$$$
Apramycin Sulfate.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,812)
2609

>  <Formula> (1,812)
C21H43N5O15S

>  <MolWeight> (1,812)
637.65562

>  <Cat> (1,812)
S4254

>  <Name> (1,812)
Apramycin Sulfate

>  <Synonyms> (1,812)
N/A

>  <Target> (1,812)
Antifection

>  <Form> (1,812)
Sulfate

>  <CAS> (1,812)
65710-07-8

>  <URL> (1,812)
http://www.selleckchem.com/products/apramycin-sulfate.html

$$$$
EPZ005687.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,813)
2610

>  <Formula> (1,813)
C32H37N5O3

>  <MolWeight> (1,813)
539.66788

>  <Cat> (1,813)
S7004

>  <Name> (1,813)
EPZ005687

>  <Synonyms> (1,813)
N/A

>  <Target> (1,813)
Histone Methyltransferase

>  <Form> (1,813)
Free Base

>  <CAS> (1,813)
1396772-26-1

>  <URL> (1,813)
http://www.selleckchem.com/products/epz005687.html

$$$$
AZD3514.cdx
csChFnd80/07292114262D

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http://www.selleckchem.com/products/azd3514.html

$$$$
PD123319.cdx
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RAAS

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130663-39-7

>  <URL> (1,815)
http://www.selleckchem.com/products/pd123319.html

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312636-16-1

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http://www.selleckchem.com/products/ski-ii.html

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317318-70-0

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M  END
>  <Mol_ID> (1,818)
2615

>  <Formula> (1,818)
C16H17N3O4S

>  <MolWeight> (1,818)
347.38888

>  <Cat> (1,818)
S1502

>  <Name> (1,818)
Cephalexin (Cefalexin)

>  <Synonyms> (1,818)
Cefalexin, Alcephin, Cefablan, keflex,Cefadin, Tepaxin

>  <Target> (1,818)
Antifection

>  <Form> (1,818)
Free Base

>  <CAS> (1,818)
15686-71-2

>  <URL> (1,818)
http://www.selleckchem.com/products/Cephalexin-(Cefalexin).html

$$$$
purmorphamine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,819)
2616

>  <Formula> (1,819)
C31H32N6O2

>  <MolWeight> (1,819)
520.62478

>  <Cat> (1,819)
S3042

>  <Name> (1,819)
Purmorphamine

>  <Synonyms> (1,819)
N/A

>  <Target> (1,819)
Hedgehog/Smoothened

>  <Form> (1,819)
Free Base

>  <CAS> (1,819)
483367-10-8

>  <URL> (1,819)
http://www.selleckchem.com/products/purmorphamine.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/07292114262D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,820)
2617

>  <Formula> (1,820)
C17H15BrF2N4O3

>  <MolWeight> (1,820)
441.2268064

>  <Cat> (1,820)
S7007

>  <Name> (1,820)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Synonyms> (1,820)
N/A

>  <Target> (1,820)
MEK

>  <Form> (1,820)
Free Base

>  <CAS> (1,820)
606143-89-9

>  <URL> (1,820)
http://www.selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,821)
2618

>  <Formula> (1,821)
C16H24O4

>  <MolWeight> (1,821)
280.35936

>  <Cat> (1,821)
S7046

>  <Name> (1,821)
Brefeldin A 

>  <Synonyms> (1,821)
BFA

>  <Target> (1,821)
ATPase

>  <Form> (1,821)
Free Base

>  <CAS> (1,821)
20350-15-6

>  <URL> (1,821)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
T0901317.cdx
csChFnd80/07292114262D

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Liver X Receptor

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293754-55-9

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1227911-45-6

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P-gp

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895158-95-9

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http://www.selleckchem.com/products/sc144.html

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TIC10 analogue

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TRAIL-inducing Compound 10

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Akt

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Free Base

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41276-02-2

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http://www.selleckchem.com/products/tic10.html

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I-BET-762

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GSK525762, GSK525762A

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1260907-17-2

>  <URL> (1,826)
http://www.selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/07292114262D

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C16H10BrN3O2

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BIO

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GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

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GSK-3

>  <Form> (1,827)
Free Base

>  <CAS> (1,827)
667463-62-9

>  <URL> (1,827)
http://www.selleckchem.com/products/bio.html

$$$$

csChFnd80/07292114262D

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>  <Formula> (1,828)
C18H19Na2O8P

>  <MolWeight> (1,828)
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>  <Cat> (1,828)
S7204

>  <Name> (1,828)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (1,828)
N/A

>  <Target> (1,828)
Microtubule Associated

>  <Form> (1,828)
Disodium salt

>  <CAS> (1,828)
168555-66-6

>  <URL> (1,828)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
Thiamet G.cdx
csChFnd80/07292114262D

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2626

>  <Formula> (1,829)
C9H16N2O4S

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>  <Cat> (1,829)
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>  <Name> (1,829)
Thiamet G 

>  <Synonyms> (1,829)
N/A

>  <Target> (1,829)
Others

>  <Form> (1,829)
Free Base

>  <CAS> (1,829)
1009816-48-1

>  <URL> (1,829)
http://www.selleckchem.com/products/thiamet-g.html

$$$$
OAC1.cdx
csChFnd80/07292114262D

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OAC1

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Oct4-activating Compound 1

>  <Target> (1,830)
Others

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Free Base

>  <CAS> (1,830)
300586-90-7

>  <URL> (1,830)
http://www.selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/07292114262D

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C17H13N5

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>  <Name> (1,831)
RepSox

>  <Synonyms> (1,831)
E-616452, SJN 2511

>  <Target> (1,831)
TGF-beta/Smad

>  <Form> (1,831)
Free Base

>  <CAS> (1,831)
446859-33-2

>  <URL> (1,831)
http://www.selleckchem.com/products/repsox.html

$$$$
RGFP966.cdx
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HDAC

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1396841-57-8

>  <URL> (1,832)
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$$$$
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csChFnd80/07292114262D

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Ferrostatin-1 (Fer-1)

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Ferroptosis

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Free Base

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347174-05-4

>  <URL> (1,833)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

$$$$
AZD2858.cdx
csChFnd80/07292114262D

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C21H23N7O3S

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AZD2858

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N/A

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GSK-3

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Free Base

>  <CAS> (1,834)
486424-20-8

>  <URL> (1,834)
http://www.selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,835)
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C15H14O3

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Beta-Lapachone

>  <Synonyms> (1,835)
¦Â-Lapachone, ARQ-501

>  <Target> (1,835)
Topoisomerase

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Free Base

>  <CAS> (1,835)
4707-32-8

>  <URL> (1,835)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
ZM39923 HCl.cdx
csChFnd80/07292114262D

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2633

>  <Formula> (1,836)
C23H26ClNO

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>  <Name> (1,836)
ZM 39923 HCl

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JAK

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HCl

>  <CAS> (1,836)
1021868-92-7

>  <URL> (1,836)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
PluriSln 1(NSC 14613).cdx
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,837)
2635

>  <Formula> (1,837)
C12H11N3O

>  <MolWeight> (1,837)
213.23524

>  <Cat> (1,837)
S8076

>  <Name> (1,837)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (1,837)
N/A

>  <Target> (1,837)
Dehydrogenase

>  <Form> (1,837)
Free Base

>  <CAS> (1,837)
91396-88-2

>  <URL> (1,837)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGC 0946.cdx
csChFnd80/07292114262D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797    4.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5994    2.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9869    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6246    3.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6313    4.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0074    4.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6224    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007    3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2524    3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0325    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6451    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273    1.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1054    0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570    1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4306    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6779    3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224    6.1518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,838)
2636

>  <Formula> (1,838)
C28H40BrN7O4

>  <MolWeight> (1,838)
618.5657

>  <Cat> (1,838)
S7079

>  <Name> (1,838)
SGC 0946

>  <Synonyms> (1,838)
N/A

>  <Target> (1,838)
Histone Methyltransferase

>  <Form> (1,838)
Free Base

>  <URL> (1,838)
http://www.selleckchem.com/products/sgc-0946.html

$$$$
Erastin.cdx
csChFnd80/07292114262D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.0222    7.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    4.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    3.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063    2.4220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3020    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    3.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    2.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1973    2.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5974    2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2962    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2984    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6973    3.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3970    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5042    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3973    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6949    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5019    8.4899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,839)
2637

>  <Formula> (1,839)
C30H31ClN4O4

>  <MolWeight> (1,839)
547.04454

>  <Cat> (1,839)
S7242

>  <Name> (1,839)
Erastin

>  <Synonyms> (1,839)
N/A

>  <Target> (1,839)
Ferroptosis

>  <Form> (1,839)
Free Base

>  <CAS> (1,839)
571203-78-6

>  <URL> (1,839)
http://www.selleckchem.com/products/erastin.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/07292114262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    6.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    5.2610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,840)
2638

>  <Formula> (1,840)
C14H11Cl3N2O3

>  <MolWeight> (1,840)
361.60774

>  <Cat> (1,840)
S8077

>  <Name> (1,840)
RI-1

>  <Synonyms> (1,840)
RAD51 inhibitor 1

>  <Target> (1,840)
Others

>  <Form> (1,840)
Free Base

>  <CAS> (1,840)
415713-60-9

>  <URL> (1,840)
http://www.selleckchem.com/products/ri-1.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/07292114262D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.3410    6.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    7.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906    8.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    8.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    5.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    6.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    7.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    8.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   10.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    3.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    1.3845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   10.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652   11.0566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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SRPIN340

>  <Synonyms> (1,845)
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>  <Target> (1,845)
Others

>  <Form> (1,845)
Free Base

>  <CAS> (1,845)
218156-96-8

>  <URL> (1,845)
http://www.selleckchem.com/products/srpin340.html

$$$$
Golgicide A.cdx
csChFnd80/07292114262D

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C17H14F2N2

>  <MolWeight> (1,846)
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>  <Name> (1,846)
Golgicide A

>  <Synonyms> (1,846)
N/A

>  <Target> (1,846)
ATPase

>  <Form> (1,846)
Free Base

>  <CAS> (1,846)
1139889-93-2

>  <URL> (1,846)
http://www.selleckchem.com/products/golgicide-a.html

$$$$
XL388.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,847)
2647

>  <Formula> (1,847)
C23H22FN3O4S

>  <MolWeight> (1,847)
455.5018832

>  <Cat> (1,847)
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>  <Name> (1,847)
XL388

>  <Synonyms> (1,847)
N/A

>  <Target> (1,847)
mTOR

>  <Form> (1,847)
Free Base

>  <CAS> (1,847)
1251156-08-7

>  <URL> (1,847)
http://www.selleckchem.com/products/xl388.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,848)
2648

>  <Formula> (1,848)
C27H28F3N7O3

>  <MolWeight> (1,848)
555.5515296

>  <Cat> (1,848)
S7284

>  <Name> (1,848)
Rociletinib (CO-1686, AVL-301)

>  <Synonyms> (1,848)
CNX-419, AVL-301

>  <Target> (1,848)
EGFR

>  <Form> (1,848)
Free Base

>  <CAS> (1,848)
1374640-70-6

>  <URL> (1,848)
http://www.selleckchem.com/products/co-1686.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/07292114262D

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Dorsomorphin (Compound C) 2HCl

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1333151-73-7

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M  END
>  <Mol_ID> (1,853)
2653

>  <Formula> (1,853)
C24H21F2NO4

>  <MolWeight> (1,853)
425.4246464

>  <Cat> (1,853)
S7214

>  <Name> (1,853)
Skepinone-L

>  <Synonyms> (1,853)
N/A

>  <Target> (1,853)
p38 MAPK

>  <Form> (1,853)
Free Base

>  <CAS> (1,853)
1221485-83-1

>  <URL> (1,853)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
aminacrine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,854)
2655

>  <Formula> (1,854)
C13H10N2

>  <MolWeight> (1,854)
194.2319

>  <Cat> (1,854)
S4303

>  <Name> (1,854)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Synonyms> (1,854)
Aminacrine

>  <Target> (1,854)
Others

>  <Form> (1,854)
Free Base

>  <CAS> (1,854)
90-45-9

>  <URL> (1,854)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
bendroflumethiazide.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,855)
2658

>  <Formula> (1,855)
C15H14F3N3O4S2

>  <MolWeight> (1,855)
421.4145696

>  <Cat> (1,855)
S4387

>  <Name> (1,855)
bendroflumethiazide

>  <Synonyms> (1,855)
Bendrofluazide

>  <Target> (1,855)
Others

>  <Form> (1,855)
Free Base

>  <CAS> (1,855)
73-48-3

>  <URL> (1,855)
http://www.selleckchem.com/products/bendroflumethiazide.html

$$$$
benzthiazide.cdx
csChFnd80/07292114262D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,856)
2660

>  <Formula> (1,856)
C15H14ClN3O4S3

>  <MolWeight> (1,856)
431.93736

>  <Cat> (1,856)
S4308

>  <Name> (1,856)
benzthiazide

>  <Synonyms> (1,856)
Benzothiazide

>  <Target> (1,856)
Others

>  <Form> (1,856)
Free Base

>  <CAS> (1,856)
91-33-8

>  <URL> (1,856)
http://www.selleckchem.com/products/benzthiazide.html

$$$$
cinoxacin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,857)
2671

>  <Formula> (1,857)
C12H10N2O5

>  <MolWeight> (1,857)
262.2182

>  <Cat> (1,857)
S4361

>  <Name> (1,857)
cinoxacin

>  <Synonyms> (1,857)
N/A

>  <Target> (1,857)
Others

>  <Form> (1,857)
Free Base

>  <CAS> (1,857)
28657-80-9

>  <URL> (1,857)
http://www.selleckchem.com/products/cinoxacin.html

$$$$
clofoctol.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,858)
2672

>  <Formula> (1,858)
C21H26Cl2O

>  <MolWeight> (1,858)
365.33654

>  <Cat> (1,858)
S4394

>  <Name> (1,858)
clofoctol

>  <Synonyms> (1,858)
N/A

>  <Target> (1,858)
Others

>  <Form> (1,858)
Free Base

>  <CAS> (1,858)
37693-01-9

>  <URL> (1,858)
http://www.selleckchem.com/products/clofoctol.html

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/07292114262D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2605    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
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 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> (1,859)
2673

>  <Formula> (1,859)
C19H36ClNO2

>  <MolWeight> (1,859)
345.94764

>  <Cat> (1,859)
S4373

>  <Name> (1,859)
DicycloMine  Hydrochloride

>  <Synonyms> (1,859)
Dicycloverine HCl

>  <Target> (1,859)
Others

>  <Form> (1,859)
Hydrochloride

>  <CAS> (1,859)
67-92-5

>  <URL> (1,859)
http://www.selleckchem.com/products/dicyclomine-hcl.html

$$$$
glafenine hydrochloride.cdx
csChFnd80/07292114262D

 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
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    8.3847    6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  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
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 18 13  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,860)
2678

>  <Formula> (1,860)
C19H18Cl2N2O4

>  <MolWeight> (1,860)
409.26322

>  <Cat> (1,860)
S4362

>  <Name> (1,860)
glafenine hydrochloride

>  <Synonyms> (1,860)
N/A

>  <Target> (1,860)
Others

>  <Form> (1,860)
hydrochloride

>  <CAS> (1,860)
65513-72-6

>  <URL> (1,860)
http://www.selleckchem.com/products/glafenine-hcl.html

$$$$
isoetharine mesylate.cdx
csChFnd80/07292114262D

 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
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    7.7000    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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> (1,861)
2680

>  <Formula> (1,861)
C14H25NO6S

>  <MolWeight> (1,861)
335.4164

>  <Cat> (1,861)
S4330

>  <Name> (1,861)
isoetharine mesylate

>  <Synonyms> (1,861)
N/A

>  <Target> (1,861)
Others

>  <Form> (1,861)
mesylate

>  <CAS> (1,861)
7279-75-6

>  <URL> (1,861)
http://www.selleckchem.com/products/isoetharine-mesylate.html

$$$$
isoxicam.cdx
csChFnd80/07292114262D

 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
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    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
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    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
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    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
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
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 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> (1,862)
2681

>  <Formula> (1,862)
C14H13N3O5S

>  <MolWeight> (1,862)
335.33512

>  <Cat> (1,862)
S4398

>  <Name> (1,862)
isoxicam

>  <Synonyms> (1,862)
N/A

>  <Target> (1,862)
Others

>  <Form> (1,862)
Free Base

>  <CAS> (1,862)
34552-84-6

>  <URL> (1,862)
http://www.selleckchem.com/products/isoxicam.html

$$$$
mepenzolate bromide.cdx
csChFnd80/07292114262D

 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
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   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> (1,863)
2682

>  <Formula> (1,863)
C21H26BrNO3

>  <MolWeight> (1,863)
420.34004

>  <Cat> (1,863)
S4375

>  <Name> (1,863)
mepenzolate bromide

>  <Synonyms> (1,863)
N/A

>  <Target> (1,863)
Others

>  <Form> (1,863)
bromide

>  <CAS> (1,863)
76-90-4

>  <URL> (1,863)
http://www.selleckchem.com/products/mepenzolate-bromide.html

$$$$
mesoridazine besylate.cdx
csChFnd80/07292114262D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,864)
2684

>  <Formula> (1,864)
C27H32N2O4S3

>  <MolWeight> (1,864)
544.74898

>  <Cat> (1,864)
S4334

>  <Name> (1,864)
mesoridazine besylate

>  <Synonyms> (1,864)
N/A

>  <Target> (1,864)
Others

>  <Form> (1,864)
besylate

>  <CAS> (1,864)
32672-69-8

>  <URL> (1,864)
http://www.selleckchem.com/products/mesoridazine-besylate.html

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/07292114262D

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  1  2  2  0  0  0  0
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  6  9  1  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (1,865)
2685

>  <Formula> (1,865)
C22H36N2O10S

>  <MolWeight> (1,865)
520.59364

>  <Cat> (1,865)
S4335

>  <Name> (1,865)
metaproterenol sulfate

>  <Synonyms> (1,865)
Orciprenaline Sulfate

>  <Target> (1,865)
Others

>  <Form> (1,865)
sulfate

>  <CAS> (1,865)
5874-97-5

>  <URL> (1,865)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

$$$$
metaraminol bitartrate.cdx
csChFnd80/07292114262D

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    3.6458    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    7.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0706    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13 19  1  0  0  0  0
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 15 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,866)
2686

>  <Formula> (1,866)
C13H19NO8

>  <MolWeight> (1,866)
317.29186

>  <Cat> (1,866)
S4336

>  <Name> (1,866)
metaraminol bitartrate

>  <Synonyms> (1,866)
Metaradrine Bitartrate

>  <Target> (1,866)
Others

>  <Form> (1,866)
bitartrate

>  <CAS> (1,866)
33402-03-8

>  <URL> (1,866)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

$$$$
meticrane.cdx
csChFnd80/07292114262D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    6.0538    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> (1,867)
2687

>  <Formula> (1,867)
C10H13NO4S2

>  <MolWeight> (1,867)
275.34452

>  <Cat> (1,867)
S4339

>  <Name> (1,867)
meticrane

>  <Synonyms> (1,867)
N/A

>  <Target> (1,867)
Others

>  <Form> (1,867)
Free Base

>  <CAS> (1,867)
1084-65-7

>  <URL> (1,867)
http://www.selleckchem.com/products/meticrane.html

$$$$
nialamide.cdx
csChFnd80/07292114262D

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>  <Form> (1,868)
Free Base

>  <CAS> (1,868)
18969

>  <URL> (1,868)
http://www.selleckchem.com/products/nialamide.html

$$$$
nifenazone.cdx
csChFnd80/07292114262D

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C17H16N4O2

>  <MolWeight> (1,869)
308.33454

>  <Cat> (1,869)
S4401

>  <Name> (1,869)
nifenazone

>  <Synonyms> (1,869)
N/A

>  <Target> (1,869)
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>  <Form> (1,869)
Free Base

>  <CAS> (1,869)
2139-47-1

>  <URL> (1,869)
http://www.selleckchem.com/products/nifenazone.html

$$$$
pasiniazid.cdx
csChFnd80/07292114262D

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2692

>  <Formula> (1,870)
C13H14N4O4

>  <MolWeight> (1,870)
290.27466

>  <Cat> (1,870)
S4404

>  <Name> (1,870)
pasiniazid

>  <Synonyms> (1,870)
N/A

>  <Target> (1,870)
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>  <Form> (1,870)
Isonicotinic 

>  <CAS> (1,870)
2066-89-9

>  <URL> (1,870)
http://www.selleckchem.com/products/pasiniazid.html

$$$$
pentoxifylline.cdx
csChFnd80/07292114262D

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>  <Formula> (1,871)
C13H18N4O3

>  <MolWeight> (1,871)
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>  <Cat> (1,871)
S4345

>  <Name> (1,871)
pentoxifylline

>  <Synonyms> (1,871)
N/A

>  <Target> (1,871)
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>  <Form> (1,871)
Free Base

>  <CAS> (1,871)
1677687

>  <URL> (1,871)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
pimozide.cdx
csChFnd80/07292114262D

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2695

>  <Formula> (1,872)
C28H29F2N3O

>  <MolWeight> (1,872)
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>  <Cat> (1,872)
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>  <Name> (1,872)
pimozide

>  <Synonyms> (1,872)
N/A

>  <Target> (1,872)
Others

>  <Form> (1,872)
Free Base

>  <CAS> (1,872)
2062-78-4

>  <URL> (1,872)
http://www.selleckchem.com/products/pimozide.html

$$$$
proadifen hydrochloride .cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,873)
2697

>  <Formula> (1,873)
C23H32ClNO2

>  <MolWeight> (1,873)
389.95868

>  <Cat> (1,873)
S4381

>  <Name> (1,873)
proadifen hydrochloride

>  <Synonyms> (1,873)
SKF 525-A HCl

>  <Target> (1,873)
Others

>  <Form> (1,873)
hydrochloride

>  <CAS> (1,873)
62-68-0

>  <URL> (1,873)
http://www.selleckchem.com/products/proadifen-hcl.html

$$$$
procodazole.cdx
csChFnd80/07292114262D

 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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M  END
>  <Mol_ID> (1,874)
2698

>  <Formula> (1,874)
C10H10N2O2

>  <MolWeight> (1,874)
190.1986

>  <Cat> (1,874)
S4408

>  <Name> (1,874)
procodazole

>  <Synonyms> (1,874)
N/A

>  <Target> (1,874)
Others

>  <Form> (1,874)
Free Base

>  <CAS> (1,874)
23249-97-0

>  <URL> (1,874)
http://www.selleckchem.com/products/procodazole.html

$$$$
terfenadine.cdx
csChFnd80/07292114262D

 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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 10 11  1  0  0  0  0
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 18 12  1  0  0  0  0
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 19 22  1  0  0  0  0
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  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
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 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
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 35 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,875)
2703

>  <Formula> (1,875)
C32H41NO2

>  <MolWeight> (1,875)
471.67344

>  <Cat> (1,875)
S4353

>  <Name> (1,875)
terfenadine

>  <Synonyms> (1,875)
N/A

>  <Target> (1,875)
Others

>  <Form> (1,875)
Free Base

>  <CAS> (1,875)
50679-08-8

>  <URL> (1,875)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/07292114262D

 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
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,876)
2704

>  <Formula> (1,876)
C21H27ClN2S2

>  <MolWeight> (1,876)
407.03548

>  <Cat> (1,876)
S5563

>  <Name> (1,876)
Thioridazine hydrochloride

>  <Synonyms> (1,876)
Aldazine, Mellaril

>  <Target> (1,876)
Others

>  <Form> (1,876)
hydrochloride 

>  <CAS> (1,876)
130-61-0

>  <URL> (1,876)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
Ebastine.cdx
csChFnd80/07292114262D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,877)
2706

>  <Formula> (1,877)
C32H39NO2

>  <MolWeight> (1,877)
469.65756

>  <Cat> (1,877)
S4262

>  <Name> (1,877)
Ebastine

>  <Synonyms> (1,877)
N/A

>  <Target> (1,877)
Others

>  <Form> (1,877)
Free Base

>  <CAS> (1,877)
90729-43-4

>  <URL> (1,877)
http://www.selleckchem.com/products/ebastine.html

$$$$
bms-345541.cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
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CFTR

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Free Base

>  <CAS> (1,881)
1191252-49-9

>  <URL> (1,881)
http://www.selleckchem.com/products/iowh032.html

$$$$
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RVX-208(RVX-000222)

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RVX-000222

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Epigenetic Reader Domain

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Free Base

>  <CAS> (1,882)
1044870-39-4

>  <URL> (1,882)
http://www.selleckchem.com/products/rvx-208.html

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csChFnd80/07292114262D

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XL019

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>  <Target> (1,883)
JAK

>  <Form> (1,883)
Free Base

>  <CAS> (1,883)
945755-56-6

>  <URL> (1,883)
http://www.selleckchem.com/products/xl019.html

$$$$
trimipramine maleate.cdx
csChFnd80/07292114262D

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trimipramine maleate

>  <Synonyms> (1,884)
N/A

>  <Target> (1,884)
Others

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maleate

>  <CAS> (1,884)
521-78-8

>  <URL> (1,884)
http://www.selleckchem.com/products/trimipramine-maleate.html

$$$$
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CFTRinh 172

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CFTR inhibitor 172

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CFTR

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Free Base

>  <CAS> (1,885)
307510-92-5

>  <URL> (1,885)
http://www.selleckchem.com/products/cftrinh-172.html

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Histone Methyltransferase

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1431612-23-5

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Raf

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Free Base

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284461-73-0

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HDAC

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Free Base

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1215493-56-3

>  <URL> (1,899)
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PF-562271 HCl

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N/A

>  <Target> (1,900)
FAK

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Hydrochloride

>  <URL> (1,900)
http://www.selleckchem.com/products/pf-562271-hcl.html

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csChFnd80/07292114262D

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NAMPT

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894187-61-2

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1418013-75-8

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Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/07292114262D

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104594-70-9

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1097917-15-1

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1243244-14-5

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1211441-98-3

>  <URL> (1,923)
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PARP

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1445251-22-8

>  <URL> (1,924)
http://www.selleckchem.com/products/me0328.html

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E-64d

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Free Base

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88321-09-9

>  <URL> (1,925)
http://www.selleckchem.com/products/Aloxistatin.html

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219793-45-0

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1314241-44-5

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TGF-beta/Smad

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1062368-62-0

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6501-72-0

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Nexturastat A

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1403783-31-2

>  <URL> (1,943)
http://www.selleckchem.com/products/nexturastat-a.html

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1432660-47-3

>  <URL> (1,944)
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1062368-49-3

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CCT0129397

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HSP

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940289-57-6

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http://www.selleckchem.com/products/ver-49009.html

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csChFnd80/07292114262D

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Syk

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1229208-44-9

>  <URL> (1,949)
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K-Ras(G12C) inhibitor 6

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>  <Target> (1,950)
Rho

>  <Form> (1,950)
Free Base

>  <CAS> (1,950)
No

>  <URL> (1,950)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
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1206711-16-1

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TGF-beta/Smad

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Free Base

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1432597-26-6

>  <URL> (1,952)
http://www.selleckchem.com/products/ldn-212854.html

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csChFnd80/07292114262D

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C30H27BrN4O2

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LB42708

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Transferase

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Free Base

>  <CAS> (1,953)
226929-39-1

>  <URL> (1,953)
http://www.selleckchem.com/products/lb42708.html

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CGP 57380.cdx
csChFnd80/07292114262D

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522629-08-9

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$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/07292114262D

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C15H26N2O5

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Loxistatin Acid (E-64C)

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Cysteine Protease

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Free Base

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76684-89-4

>  <URL> (1,955)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
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csChFnd80/07292114262D

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89464-63-1

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HSP 

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873436-91-0

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HSP

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1253584-84-7

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1357302-64-7

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1415562-82-1

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1204144-28-4

>  <URL> (1,982)
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313553-47-8

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M  END
>  <Mol_ID> (1,984)
2828

>  <Formula> (1,984)
C17H14Br3N5OS

>  <MolWeight> (1,984)
576.10296

>  <Cat> (1,984)
S7539

>  <Name> (1,984)
PTC-209 HBr

>  <Synonyms> (1,984)
N/A

>  <Target> (1,984)
Others

>  <Form> (1,984)
Free Base

>  <CAS> (1,984)
1217022-63-3

>  <URL> (1,984)
http://www.selleckchem.com/products/ptc-209-hbr.html

$$$$
CX-6258 HCl .cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,985)
2829

>  <Formula> (1,985)
C26H25Cl2N3O3

>  <MolWeight> (1,985)
498.401

>  <Cat> (1,985)
S7041

>  <Name> (1,985)
CX-6258 HCl

>  <Synonyms> (1,985)
N/A

>  <Target> (1,985)
Pim

>  <Form> (1,985)
Hydrochloride

>  <CAS> (1,985)
1353859-00-3

>  <URL> (1,985)
http://www.selleckchem.com/products/CX-6258.html

$$$$
EHT 1864.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,986)
2830

>  <Formula> (1,986)
C25H29Cl2F3N2O4S

>  <MolWeight> (1,986)
581.4749696

>  <Cat> (1,986)
S7482

>  <Name> (1,986)
EHT 1864 2HCl

>  <Synonyms> (1,986)
N/A

>  <Target> (1,986)
Rho

>  <Form> (1,986)
Dihydrochloride

>  <CAS> (1,986)
754240-09-0

>  <URL> (1,986)
http://www.selleckchem.com/products/eht-1864.html

$$$$
LDC000067.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (1,987)
2832

>  <Formula> (1,987)
C18H18N4O3S

>  <MolWeight> (1,987)
370.42552

>  <Cat> (1,987)
S7461

>  <Name> (1,987)
LDC000067

>  <Synonyms> (1,987)
LDC067

>  <Target> (1,987)
CDK

>  <Form> (1,987)
Free Base

>  <CAS> (1,987)
1073485-20-7

>  <URL> (1,987)
http://www.selleckchem.com/products/ldc000067.html

$$$$
FPH2 (BRD-9424).cdx
csChFnd80/07292114262D

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1001753-24-7

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M  END
>  <Mol_ID> (1,992)
2838

>  <Formula> (1,992)
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>  <MolWeight> (1,992)
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S7051

>  <Name> (1,992)
CGI1746

>  <Synonyms> (1,992)
N/A

>  <Target> (1,992)
BTK

>  <Form> (1,992)
Free Base

>  <CAS> (1,992)
910232-84-7

>  <URL> (1,992)
http://www.selleckchem.com/products/cgi1746.html

$$$$
PI-1840.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,993)
2839

>  <Formula> (1,993)
C22H26N4O3

>  <MolWeight> (1,993)
394.46684

>  <Cat> (1,993)
S7462

>  <Name> (1,993)
PI-1840

>  <Synonyms> (1,993)
N/A

>  <Target> (1,993)
Proteasome

>  <Form> (1,993)
Free Base

>  <CAS> (1,993)
1401223-22-0

>  <URL> (1,993)
http://www.selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,994)
2841

>  <Formula> (1,994)
C8H11ClFNO2S

>  <MolWeight> (1,994)
239.6948432

>  <Cat> (1,994)
S7378

>  <Name> (1,994)
AEBSF HCl

>  <Synonyms> (1,994)
N/A

>  <Target> (1,994)
Serine Protease

>  <Form> (1,994)
Hydrochloride

>  <CAS> (1,994)
30827-99-7

>  <URL> (1,994)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,995)
2842

>  <Formula> (1,995)
C19H17Cl3N4O3

>  <MolWeight> (1,995)
455.72228

>  <Cat> (1,995)
S7429

>  <Name> (1,995)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (1,995)
N/A

>  <Target> (1,995)
MALT

>  <Form> (1,995)
Free Base

>  <CAS> (1,995)
1047953-91-2

>  <URL> (1,995)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (1,996)
2843

>  <Formula> (1,996)
C26H37N5O5

>  <MolWeight> (1,996)
499.60248

>  <Cat> (1,996)
S7434

>  <Name> (1,996)
TAPI-1

>  <Synonyms> (1,996)
N/A

>  <Target> (1,996)
Others

>  <Form> (1,996)
Free Base

>  <CAS> (1,996)
171235-71-5

>  <URL> (1,996)
http://www.selleckchem.com/products/tapi-1.html

$$$$
PF-3758309.cdx
csChFnd80/07292114262D

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1446144-04-2

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FH535.cdx
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108409-83-2

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58-58-2

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HDAC

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1314890-29-3

>  <URL> (2,002)
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DNA/RNA Synthesis

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348086-71-5

>  <URL> (2,003)
http://www.selleckchem.com/products/bay-57-1293.html

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HIV Protease

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26305-03-3

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http://www.selleckchem.com/products/pepstatin-a.html

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PD173955 .cdx
csChFnd80/07292114262D

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1227158-85-1

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292605-14-2

>  <URL> (2,013)
http://www.selleckchem.com/products/sb-3ct.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/07292114262D

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>  <Name> (2,014)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (2,014)
N/A

>  <Target> (2,014)
Rho

>  <Form> (2,014)
Free Base

>  <CAS> (2,014)
1469337-91-4

>  <URL> (2,014)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
SH-4-54.cdx
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>  <Mol_ID> (2,015)
2863

>  <Formula> (2,015)
C29H27F5N2O5S

>  <MolWeight> (2,015)
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>  <Cat> (2,015)
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>  <Name> (2,015)
SH-4-54

>  <Synonyms> (2,015)
N/A

>  <Target> (2,015)
STAT

>  <Form> (2,015)
Free Base

>  <CAS> (2,015)
1456632-40-8

>  <URL> (2,015)
http://www.selleckchem.com/products/sh-4-54.html

$$$$
Zotarolimus.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,016)
2865

>  <Formula> (2,016)
C52H79N5O12

>  <MolWeight> (2,016)
966.20996

>  <Cat> (2,016)
S7091

>  <Name> (2,016)
Zotarolimus (ABT-578)

>  <Synonyms> (2,016)
N/A

>  <Target> (2,016)
mTOR

>  <Form> (2,016)
Free Base

>  <CAS> (2,016)
221877-54-9

>  <URL> (2,016)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,017)
2866

>  <Formula> (2,017)
C11H8FNO2S

>  <MolWeight> (2,017)
237.2501232

>  <Cat> (2,017)
S7424

>  <Name> (2,017)
PD 151746

>  <Synonyms> (2,017)
N/A

>  <Target> (2,017)
Cysteine Protease

>  <Form> (2,017)
Free Base

>  <CAS> (2,017)
179461-52-0

>  <URL> (2,017)
http://www.selleckchem.com/products/pd-151746.html

$$$$
WH-4-023.cdx
csChFnd80/07292114262D

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 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,018)
2868

>  <Formula> (2,018)
C32H36N6O4

>  <MolWeight> (2,018)
568.66604

>  <Cat> (2,018)
S7565

>  <Name> (2,018)
WH-4-023

>  <Synonyms> (2,018)
KIN001-112

>  <Target> (2,018)
Src

>  <Form> (2,018)
Free Base

>  <CAS> (2,018)
837422-57-8

>  <URL> (2,018)
http://www.selleckchem.com/products/wh-4-023.html

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,019)
2870

>  <Formula> (2,019)
C23H34N3Na2O10P

>  <MolWeight> (2,019)
589.483461

>  <Cat> (2,019)
S7382

>  <Name> (2,019)
Phosphoramidon Disodium Salt

>  <Synonyms> (2,019)
N/A

>  <Target> (2,019)
Others

>  <Form> (2,019)
Disodium Salt

>  <CAS> (2,019)
164204-38-0

>  <URL> (2,019)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,020)
2871

>  <Formula> (2,020)
C19H17NO3

>  <MolWeight> (2,020)
307.34318

>  <Cat> (2,020)
S7310

>  <Name> (2,020)
SF1670 (PTEN inhibitor)

>  <Synonyms> (2,020)
N/A

>  <Target> (2,020)
PTEN

>  <Form> (2,020)
Free Base

>  <CAS> (2,020)
345630-40-2

>  <URL> (2,020)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/07292114262D

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IM-12

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N/A

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GSK-3

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Free Base

>  <CAS> (2,021)
1129669-05-1

>  <URL> (2,021)
http://www.selleckchem.com/products/im-12.html

$$$$
deltarasin.cdx
csChFnd80/07292114262D

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Deltarasin

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N/A

>  <Target> (2,022)
PDE

>  <Form> (2,022)
Free Base

>  <CAS> (2,022)
1440898-61-2

>  <URL> (2,022)
http://www.selleckchem.com/products/deltarasin.html

$$$$
 Optovin.cdx
csChFnd80/07292114262D

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>  <Name> (2,023)
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>  <Target> (2,023)
Calcium Channel

>  <Form> (2,023)
Free Base

>  <CAS> (2,023)
348575-88-2

>  <URL> (2,023)
http://www.selleckchem.com/products/optovin.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/07292114262D

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>  <Formula> (2,024)
C20H18FN5O2

>  <MolWeight> (2,024)
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>  <Name> (2,024)
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>  <Target> (2,024)
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>  <CAS> (2,024)
934343-74-5

>  <URL> (2,024)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/07292114262D

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Paliperidone

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N/A

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Dopamine Receptor

>  <Form> (2,025)
Free Base

>  <CAS> (2,025)
144598-75-4

>  <URL> (2,025)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
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>  <Name> (2,026)
Santacruzamate A (CAY10683)

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N/A

>  <Target> (2,026)
HDAC

>  <Form> (2,026)
Free Base

>  <CAS> (2,026)
1477949-42-0

>  <URL> (2,026)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
6H05.cdx
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>  <Mol_ID> (2,027)
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>  <Formula> (2,027)
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>  <Target> (2,027)
Rho

>  <Form> (2,027)
Free Base

>  <CAS> (2,027)
No

>  <URL> (2,027)
http://www.selleckchem.com/products/6h05.html

$$$$
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PLK

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>  <CAS> (2,028)
1034616-18-6

>  <URL> (2,028)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

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>  <Mol_ID> (2,029)
2884

>  <Formula> (2,029)
C28H24Cl2FN5O2

>  <MolWeight> (2,029)
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>  <Cat> (2,029)
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>  <Name> (2,029)
ARQ 621

>  <Synonyms> (2,029)
N/A

>  <Target> (2,029)
Kinesin

>  <Form> (2,029)
Free Base

>  <CAS> (2,029)
1095253-39-6

>  <URL> (2,029)
http://www.selleckchem.com/products/arq-621.html

$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,030)
2885

>  <Formula> (2,030)
C42H40N2O8

>  <MolWeight> (2,030)
700.7756

>  <Cat> (2,030)
S8061

>  <Name> (2,030)
Sabutoclax

>  <Synonyms> (2,030)
BI-97C1

>  <Target> (2,030)
Bcl-2

>  <Form> (2,030)
Free Base

>  <CAS> (2,030)
1228108-65-3

>  <URL> (2,030)
http://www.selleckchem.com/products/sabutoclax.html

$$$$
INCB024360.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,031)
2888

>  <Formula> (2,031)
C9H7ClFN5O2

>  <MolWeight> (2,031)
271.6355832

>  <Cat> (2,031)
S7587

>  <Name> (2,031)
INCB024360 analogue

>  <Synonyms> (2,031)
N/A

>  <Target> (2,031)
IDO

>  <Form> (2,031)
Free Base

>  <CAS> (2,031)
914471-09-3

>  <URL> (2,031)
http://www.selleckchem.com/products/incb024360.html

$$$$
GNE-9605.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,032)
2889

>  <Formula> (2,032)
C17H20ClF4N7O

>  <MolWeight> (2,032)
449.8336128

>  <Cat> (2,032)
S7368

>  <Name> (2,032)
GNE-9605

>  <Synonyms> (2,032)
N/A

>  <Target> (2,032)
LRRK2

>  <Form> (2,032)
Free Base

>  <CAS> (2,032)
1536200-31-3

>  <URL> (2,032)
http://www.selleckchem.com/products/gne-9605.html

$$$$
filgotinib.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,033)
2890

>  <Formula> (2,033)
C21H23N5O3S

>  <MolWeight> (2,033)
425.50402

>  <Cat> (2,033)
S7605

>  <Name> (2,033)
Filgotinib£¨GLPG0643)

>  <Synonyms> (2,033)
N/A

>  <Target> (2,033)
JAK

>  <Form> (2,033)
Free Base

>  <CAS> (2,033)
1206161-97-8

>  <URL> (2,033)
http://www.selleckchem.com/products/filgotinib.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,034)
2891

>  <Formula> (2,034)
C31H42FN3O12

>  <MolWeight> (2,034)
667.6764832

>  <Cat> (2,034)
S7312

>  <Name> (2,034)
Z-DEVD-FMK

>  <Synonyms> (2,034)
Caspase-3 Inhibitor

>  <Target> (2,034)
Caspase

>  <Form> (2,034)
Free Base

>  <CAS> (2,034)
210344-95-9

>  <URL> (2,034)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
PFI-3.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,035)
2892

>  <Formula> (2,035)
C19H19N3O2

>  <MolWeight> (2,035)
321.37306

>  <Cat> (2,035)
S7315

>  <Name> (2,035)
PFI-3

>  <Synonyms> (2,035)
N/A

>  <Target> (2,035)
Epigenetic Reader Domain

>  <Form> (2,035)
Free Base

>  <URL> (2,035)
http://www.selleckchem.com/products/pfi-3.html

$$$$
LCL161.cdx
csChFnd80/07292114262D

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   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> (2,036)
2895

>  <Formula> (2,036)
C26H33FN4O3S

>  <MolWeight> (2,036)
500.6286232

>  <Cat> (2,036)
S7009

>  <Name> (2,036)
LCL161

>  <Synonyms> (2,036)
N/A

>  <Target> (2,036)
IAP

>  <Form> (2,036)
Free Base

>  <CAS> (2,036)
1005342-46-0

>  <URL> (2,036)
http://www.selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/07292114262D

 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> (2,037)
2896

>  <Formula> (2,037)
C15H17ClIN3O3

>  <MolWeight> (2,037)
449.67125

>  <Cat> (2,037)
S7331

>  <Name> (2,037)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (2,037)
N/A

>  <Target> (2,037)
Rho

>  <Form> (2,037)
Free Base

>  <CAS> (2,037)
1469337-95-8

>  <URL> (2,037)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Tasquinimod .cdx
csChFnd80/07292114262D

 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> (2,038)
2897

>  <Formula> (2,038)
C20H17F3N2O4

>  <MolWeight> (2,038)
406.3551896

>  <Cat> (2,038)
S7617

>  <Name> (2,038)
Tasquinimod

>  <Synonyms> (2,038)
ABR-215050

>  <Target> (2,038)
HDAC

>  <Form> (2,038)
Free Base

>  <CAS> (2,038)
254964-60-8

>  <URL> (2,038)
http://www.selleckchem.com/products/tasquinimod.html

$$$$
Anacardic Acid.cdx
csChFnd80/07292114262D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,039)
2899

>  <Formula> (2,039)
C22H36O3

>  <MolWeight> (2,039)
348.51944

>  <Cat> (2,039)
S7582

>  <Name> (2,039)
Anacardic Acid

>  <Synonyms> (2,039)
6-pentadecylsalicylic Acid

>  <Target> (2,039)
Histone Acetyltransferase

>  <Form> (2,039)
Free Base

>  <CAS> (2,039)
16611-84-0

>  <URL> (2,039)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
GNF5837.cdx
csChFnd80/07292114262D

 39 43  0  0  0  0  0  0  0  0999 V2000
    9.6702    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6776    2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6776    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0445    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216    5.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4445    4.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6542    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0236    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    3.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8298    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    2.6395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5930    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9853    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2764    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0640    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
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GNF-5837

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N/A

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Trk receptor

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Free Base

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1033769-28-6

>  <URL> (2,040)
http://www.selleckchem.com/products/gnf-5837.html

$$$$
WS6 .cdx
csChFnd80/07292114262D

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C29H31F3N6O3

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WS6

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N/A

>  <Target> (2,041)
I¦ÊB/IKK

>  <Form> (2,041)
Free Base

>  <CAS> (2,041)
1421227-53-3

>  <URL> (2,041)
http://www.selleckchem.com/products/ws6.html

$$$$
MG 101.cdx
csChFnd80/07292114262D

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>  <Formula> (2,042)
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>  <Cat> (2,042)
S7386

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MG-101 (ALLN)

>  <Synonyms> (2,042)
Calpain inhibitor-1

>  <Target> (2,042)
Cysteine Protease

>  <Form> (2,042)
Oxalate

>  <CAS> (2,042)
110044-82-1

>  <URL> (2,042)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/07292114262D

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2904

>  <Formula> (2,043)
C13H10O2

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Splitomicin

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Sirtuin

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Free Base

>  <CAS> (2,043)
1384339

>  <URL> (2,043)
http://www.selleckchem.com/products/splitomicin.html

$$$$
LY2874455.cdx
csChFnd80/07292114262D

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>  <Name> (2,044)
LY2874455

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N/A

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FGFR

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Free Base

>  <CAS> (2,044)
1254473-64-7

>  <URL> (2,044)
http://www.selleckchem.com/products/ly2874455.html

$$$$
URMC-099.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,045)
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>  <Formula> (2,045)
C27H27N5

>  <MolWeight> (2,045)
421.53678

>  <Cat> (2,045)
S7343

>  <Name> (2,045)
URMC-099

>  <Synonyms> (2,045)
N/A

>  <Target> (2,045)
Others

>  <Form> (2,045)
Free Base

>  <CAS> (2,045)
1229582-33-5

>  <URL> (2,045)
http://www.selleckchem.com/products/urmc-099.html

$$$$
UMI-77 .cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,046)
2907

>  <Formula> (2,046)
C18H14BrNO5S2

>  <MolWeight> (2,046)
468.34146

>  <Cat> (2,046)
S7531

>  <Name> (2,046)
UMI-77

>  <Synonyms> (2,046)
N/A

>  <Target> (2,046)
Bcl-2

>  <Form> (2,046)
Free Base

>  <CAS> (2,046)
518303-20-3

>  <URL> (2,046)
http://www.selleckchem.com/products/umi-77.html

$$$$
PFI-2.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,047)
2908

>  <Formula> (2,047)
C23H25F4N3O3S

>  <MolWeight> (2,047)
499.5215128

>  <Cat> (2,047)
S7294

>  <Name> (2,047)
PFI-2 HCl

>  <Synonyms> (2,047)
N/A

>  <Target> (2,047)
Histone Methyltransferase

>  <Form> (2,047)
Hydrochloride

>  <CAS> (2,047)
1627676-59-8

>  <URL> (2,047)
http://www.selleckchem.com/products/pfi-2.html

$$$$
MI-3.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,048)
2909

>  <Formula> (2,048)
C18H25N5S2

>  <MolWeight> (2,048)
375.5546

>  <Cat> (2,048)
S7619

>  <Name> (2,048)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (2,048)
N/A

>  <Target> (2,048)
Histone Methyltransferase

>  <Form> (2,048)
Free Base

>  <CAS> (2,048)
1271738-59-0

>  <URL> (2,048)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
GSK650394.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,049)
2912

>  <Formula> (2,049)
C25H22N2O2

>  <MolWeight> (2,049)
382.45438

>  <Cat> (2,049)
S7209

>  <Name> (2,049)
GSK650394

>  <Synonyms> (2,049)
N/A

>  <Target> (2,049)
Others

>  <Form> (2,049)
Free Base

>  <CAS> (2,049)
890842-28-1

>  <URL> (2,049)
http://www.selleckchem.com/products/gsk650394.html

$$$$
G-749.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,050)
2913

>  <Formula> (2,050)
C25H25BrN6O2

>  <MolWeight> (2,050)
521.409

>  <Cat> (2,050)
S7545

>  <Name> (2,050)
G-749

>  <Synonyms> (2,050)
N/A

>  <Target> (2,050)
FLT3

>  <Form> (2,050)
Free Base

>  <CAS> (2,050)
1457983-28-6

>  <URL> (2,050)
http://www.selleckchem.com/products/g-749.html

$$$$
EW-7197.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,051)
2914

>  <Formula> (2,051)
C22H18FN7

>  <MolWeight> (2,051)
399.4236232

>  <Cat> (2,051)
S7530

>  <Name> (2,051)
EW-7197

>  <Synonyms> (2,051)
N/A

>  <Target> (2,051)
TGF-beta/Smad

>  <Form> (2,051)
Free Base

>  <CAS> (2,051)
1352608-82-2

>  <URL> (2,051)
http://www.selleckchem.com/products/ew-7197.html

$$$$
Kartogenin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,052)
2915

>  <Formula> (2,052)
C20H15NO3

>  <MolWeight> (2,052)
317.338

>  <Cat> (2,052)
S7658

>  <Name> (2,052)
Kartogenin

>  <Synonyms> (2,052)
N/A

>  <Target> (2,052)
TGF-beta/Smad

>  <Form> (2,052)
Free Base

>  <CAS> (2,052)
4727-31-5

>  <URL> (2,052)
http://www.selleckchem.com/products/kartogenin.html

$$$$
Nedaplatin.cdx
csChFnd80/07292114262D
CFW_RXN
  8  6  0  0  0  0  0  0  0  0999 V2000
    3.1062    1.0404    0.0000 Pt  0  0  0  0  0  0  0  5  2  0  0  0
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    0.8905    0.5694    0.0000 C   0  0  0  0  0  0  0  5  2  0  0  0
    2.1694    0.0000    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    0.0000    2.8953    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    6.5243    3.4968    0.0000 R   0  0  0  0  0  0  0  1  1  1  0  0
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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  2  0  0  0  0
A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (2,053)
2917

>  <Formula> (2,053)
R + C2H2O3Pt  -> R  [+ C2H2O3Pt]

>  <MolWeight> (2,053)
269.11348

>  <Cat> (2,053)
S1826

>  <Name> (2,053)
Nedaplatin

>  <Synonyms> (2,053)
N/A

>  <Target> (2,053)
DNA/RNA Synthesis

>  <Form> (2,053)
Free Base

>  <CAS> (2,053)
95734-82-0

>  <URL> (2,053)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/07292114262D

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675576-97-3

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1421227-52-2

>  <URL> (2,059)
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$$$$
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1369761-01-2

>  <URL> (2,060)
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Free Base

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521937-07-5

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http://www.selleckchem.com/products/cid755673.html

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csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,062)
2930

>  <Formula> (2,062)
C26H44O4

>  <MolWeight> (2,062)
420.62516

>  <Cat> (2,062)
S7660

>  <Name> (2,062)
Obeticholic Acid

>  <Synonyms> (2,062)
INT-747, 6-ECDCA

>  <Target> (2,062)
FXR

>  <Form> (2,062)
Free Base

>  <CAS> (2,062)
459789-99-2

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,063)
2932

>  <Formula> (2,063)
C18H28ClN3O5S

>  <MolWeight> (2,063)
433.95002

>  <Cat> (2,063)
S4430

>  <Name> (2,063)
Hydroxychloroquine Sulfate

>  <Synonyms> (2,063)
N/A

>  <Target> (2,063)
Autophagy

>  <Form> (2,063)
Sulfate

>  <CAS> (2,063)
747-36-4

>  <URL> (2,063)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
SB225002.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,064)
2933

>  <Formula> (2,064)
C13H10BrN3O4

>  <MolWeight> (2,064)
352.1402

>  <Cat> (2,064)
S7651

>  <Name> (2,064)
SB225002

>  <Synonyms> (2,064)
N/A

>  <Target> (2,064)
CXCR

>  <Form> (2,064)
Free Base

>  <CAS> (2,064)
182498-32-4

>  <URL> (2,064)
http://www.selleckchem.com/products/sb225002.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,065)
2934

>  <Formula> (2,065)
C18H25N5S2

>  <MolWeight> (2,065)
375.5546

>  <Cat> (2,065)
S7618

>  <Name> (2,065)
MI-2 (Menin-MLL inhibitor)

>  <Synonyms> (2,065)
N/A

>  <Target> (2,065)
Histone Methyltransferase

>  <Form> (2,065)
Free Base

>  <CAS> (2,065)
1271738-62-5

>  <URL> (2,065)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
3469-LCZ696.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,066)
2935

>  <Formula> (2,066)
C48H58N6Na3O8R+3

>  <MolWeight> (2,066)
915.97883

>  <Cat> (2,066)
S7678

>  <Name> (2,066)
LCZ696

>  <Synonyms> (2,066)
N/A

>  <Target> (2,066)
RAAS

>  <Form> (2,066)
Sodium salt hydrate

>  <CAS> (2,066)
936623-90-4

>  <URL> (2,066)
http://www.selleckchem.com/products/lcz696.html

$$$$
DTP3.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,067)
2937

>  <Formula> (2,067)
C26H35N7O5

>  <MolWeight> (2,067)
525.6

>  <Cat> (2,067)
S7637

>  <Name> (2,067)
DTP3

>  <Synonyms> (2,067)
N/A

>  <Target> (2,067)
JNK

>  <Form> (2,067)
Free Base

>  <CAS> (2,067)
no

>  <URL> (2,067)
http://www.selleckchem.com/products/dtp3.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/07292114262D

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HCV Protease

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1256388-51-8

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CRM1

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1392136-43-4

>  <URL> (2,069)
http://www.selleckchem.com/products/verdinexor-kpt-335.html

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Histone Demethylase

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1423715-09-6

>  <URL> (2,070)
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1300031-52-0

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202914-84-9

>  <URL> (2,072)
http://www.selleckchem.com/products/lomitapide-mesylate.html

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Rho

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71203-35-5

>  <URL> (2,073)
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Histone Methyltransferase

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Free Base

>  <CAS> (2,074)
1374601-40-7

>  <URL> (2,074)
http://www.selleckchem.com/products/brd4770.html

$$$$
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csChFnd80/07292114262D

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PX-478 2HCl

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HIF

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685898-44-6

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IGF-1R

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477-47-4

>  <URL> (2,076)
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YK-4-279.cdx
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N/A

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DNA/RNA Synthesis

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1037184-44-3

>  <URL> (2,077)
http://www.selleckchem.com/products/yk-4-279.html

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Reversine.cdx
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2951

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C21H27N7O

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393.48538

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Reversine

>  <Synonyms> (2,078)
N/A

>  <Target> (2,078)
Adenosine Receptor

>  <Form> (2,078)
Free Base

>  <CAS> (2,078)
656820-32-5

>  <URL> (2,078)
http://www.selleckchem.com/products/reversine.html

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CAY10603

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>  <Target> (2,079)
HDAC

>  <Form> (2,079)
Free Base

>  <CAS> (2,079)
1045792-66-2

>  <URL> (2,079)
http://www.selleckchem.com/products/cay10603.html

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SU 9516.cdx
csChFnd80/07292114262D

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BMH-21

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>  <Target> (2,085)
DNA/RNA Synthesis

>  <Form> (2,085)
Free Base

>  <CAS> (2,085)
896705-16-1

>  <URL> (2,085)
http://www.selleckchem.com/products/bmh-21.html

$$$$
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>  <Formula> (2,086)
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>  <MolWeight> (2,086)
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>  <Name> (2,086)
PND-1186 (VS-4718)

>  <Synonyms> (2,086)
SR-2156

>  <Target> (2,086)
FAK

>  <Form> (2,086)
Free Base

>  <CAS> (2,086)
1061353-68-1

>  <URL> (2,086)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

$$$$
Defactinib.cdx
csChFnd80/07292114262D

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>  <Formula> (2,087)
C20H21F3N8O3S

>  <MolWeight> (2,087)
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>  <Cat> (2,087)
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>  <Name> (2,087)
Defactinib (VS-6063, PF-04554878)

>  <Synonyms> (2,087)
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>  <Target> (2,087)
FAK

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>  <CAS> (2,087)
1073154-85-4

>  <URL> (2,087)
http://www.selleckchem.com/products/defactinib.html

$$$$
TAI-1.cdx
csChFnd80/07292114262D

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>  <Formula> (2,088)
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TAI-1

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N/A

>  <Target> (2,088)
Microtubule Associated

>  <Form> (2,088)
Free Base

>  <CAS> (2,088)
1334921-03-7

>  <URL> (2,088)
http://www.selleckchem.com/products/tai-1.html

$$$$
MS436.cdx
csChFnd80/07292114262D

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919973-83-4

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M  END
>  <Mol_ID> (2,102)
2975

>  <Formula> (2,102)
C22H30ClN3O3S2

>  <MolWeight> (2,102)
484.0749

>  <Cat> (2,102)
S7465

>  <Name> (2,102)
FTI 277 HCl

>  <Synonyms> (2,102)
N/A

>  <Target> (2,102)
Transferase

>  <Form> (2,102)
hydrochloride salt

>  <CAS> (2,102)
180977-34-8

>  <URL> (2,102)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,103)
2977

>  <Formula> (2,103)
C24H28Cl2N2O4

>  <MolWeight> (2,103)
479.39612

>  <Cat> (2,103)
S7720

>  <Name> (2,103)
SBE 13 HCl

>  <Synonyms> (2,103)
N/A

>  <Target> (2,103)
PLK

>  <Form> (2,103)
Hydrochloride

>  <CAS> (2,103)
1052532-15-6

>  <URL> (2,103)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,104)
2978

>  <Formula> (2,104)
C9H9BrN2O3

>  <MolWeight> (2,104)
273.08336

>  <Cat> (2,104)
S7722

>  <Name> (2,104)
Bikinin

>  <Synonyms> (2,104)
N/A

>  <Target> (2,104)
GSK-3

>  <Form> (2,104)
Free Base

>  <CAS> (2,104)
188011-69-0

>  <URL> (2,104)
http://www.selleckchem.com/products/bikinin.html

$$$$
Salirasib.cdx
csChFnd80/07292114262D

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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (2,105)
2979

>  <Formula> (2,105)
C22H30O2S

>  <MolWeight> (2,105)
358.5374

>  <Cat> (2,105)
S7684

>  <Name> (2,105)
Salirasib

>  <Synonyms> (2,105)
N/A

>  <Target> (2,105)
Rho

>  <Form> (2,105)
Free Base

>  <CAS> (2,105)
162520-00-5

>  <URL> (2,105)
http://www.selleckchem.com/products/salirasib.html

$$$$
SD208.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,106)
2980

>  <Formula> (2,106)
C17H10ClFN6

>  <MolWeight> (2,106)
352.7529032

>  <Cat> (2,106)
S7624

>  <Name> (2,106)
SD-208

>  <Synonyms> (2,106)
N/A

>  <Target> (2,106)
TGF-beta/Smad

>  <Form> (2,106)
Free Base

>  <CAS> (2,106)
627536-09-8

>  <URL> (2,106)
http://www.selleckchem.com/products/sd-208.html

$$$$
Indoximod.cdx
csChFnd80/07292114262D

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1082949-68-5

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BTK

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>  <CAS> (2,111)
no

>  <URL> (2,111)
http://www.selleckchem.com/products/rn486.html

$$$$
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csChFnd80/07292114262D

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FLT3

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915769-50-5

>  <URL> (2,112)
http://www.selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
BLZ945.cdx
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953769-46-5

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>  <Mol_ID> (2,118)
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>  <Formula> (2,118)
C19H19N5O

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>  <Cat> (2,118)
S7711

>  <Name> (2,118)
CH-223191

>  <Synonyms> (2,118)
N/A

>  <Target> (2,118)
AhR

>  <Form> (2,118)
Free Base

>  <CAS> (2,118)
301326-22-7

>  <URL> (2,118)
http://www.selleckchem.com/products/ch-223191.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,119)
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>  <Formula> (2,119)
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>  <Cat> (2,119)
S7574

>  <Name> (2,119)
GSK-LSD1 2HCl

>  <Synonyms> (2,119)
N/A

>  <Target> (2,119)
Histone Demethylase

>  <Form> (2,119)
Dihydrochloride

>  <CAS> (2,119)
1431368-48-7

>  <URL> (2,119)
http://www.selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
GSK126.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,120)
2999

>  <Formula> (2,120)
C31H38N6O2

>  <MolWeight> (2,120)
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>  <Cat> (2,120)
S7061

>  <Name> (2,120)
GSK126

>  <Synonyms> (2,120)
N/A

>  <Target> (2,120)
Histone Methyltransferase

>  <Form> (2,120)
Free Base

>  <CAS> (2,120)
1346574-57-9

>  <URL> (2,120)
http://www.selleckchem.com/products/gsk126.html

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,121)
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>  <Formula> (2,121)
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>  <MolWeight> (2,121)
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>  <Cat> (2,121)
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>  <Name> (2,121)
Docetaxel Trihydrate

>  <Synonyms> (2,121)
RP56976 (NSC 628503) Trihydrate

>  <Target> (2,121)
Microtubule Associated

>  <Form> (2,121)
Trihydrate

>  <CAS> (2,121)
148408-66-6

>  <URL> (2,121)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/07292114262D

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5/2H2O
M  END
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S7785

>  <Name> (2,122)
Pemetrexed Disodium Hydrate

>  <Synonyms> (2,122)
LY-231514 Disodium Hydrate

>  <Target> (2,122)
DHFR

>  <Form> (2,122)
Disodium Hydrate

>  <CAS> (2,122)
357166-30-4

>  <URL> (2,122)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
EPZ015666.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,123)
3003

>  <Formula> (2,123)
C20H25N5O3

>  <MolWeight> (2,123)
383.4442

>  <Cat> (2,123)
S7748

>  <Name> (2,123)
EPZ015666

>  <Synonyms> (2,123)
N/A

>  <Target> (2,123)
Histone Methyltransferase

>  <Form> (2,123)
Free Base

>  <CAS> (2,123)
1616391-65-1

>  <URL> (2,123)
http://www.selleckchem.com/products/epz015666.html

$$$$
ANA-12.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,124)
3004

>  <Formula> (2,124)
C22H21N3O3S

>  <MolWeight> (2,124)
407.48544

>  <Cat> (2,124)
S7745

>  <Name> (2,124)
ANA-12

>  <Synonyms> (2,124)
N/A

>  <Target> (2,124)
Trk receptor

>  <Form> (2,124)
Free Base

>  <CAS> (2,124)
219766-25-3

>  <URL> (2,124)
http://www.selleckchem.com/products/ana-12.html

$$$$
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csChFnd80/07292114262D

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>  <Mol_ID> (2,125)
3005

>  <Formula> (2,125)
C22H28ClN7O3S

>  <MolWeight> (2,125)
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>  <Cat> (2,125)
S7782

>  <Name> (2,125)
Dasatinib Monohydrate

>  <Synonyms> (2,125)
BMS-354825 Monohydrate

>  <Target> (2,125)
Src

>  <Form> (2,125)
Monohydrate

>  <CAS> (2,125)
863127-77-9

>  <URL> (2,125)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

$$$$
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>  <Mol_ID> (2,126)
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>  <Formula> (2,126)
C22H27FN4O2

>  <MolWeight> (2,126)
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>  <Cat> (2,126)
S7781

>  <Name> (2,126)
Sunitinib

>  <Synonyms> (2,126)
SU11248

>  <Target> (2,126)
PDGFR

>  <Form> (2,126)
Free Base

>  <CAS> (2,126)
557795-19-4

>  <URL> (2,126)
http://www.selleckchem.com/products/sunitinib.html

$$$$
Elacridar.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,127)
3007

>  <Formula> (2,127)
C34H33N3O5

>  <MolWeight> (2,127)
563.64292

>  <Cat> (2,127)
S7772

>  <Name> (2,127)
Elacridar (GF120918)

>  <Synonyms> (2,127)
N/A

>  <Target> (2,127)
P-gp

>  <Form> (2,127)
Free Base

>  <CAS> (2,127)
143664-11-3

>  <URL> (2,127)
http://www.selleckchem.com/products/elacridar-gf120918.html

$$$$
Erlotinib free Base.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,128)
3008

>  <Formula> (2,128)
C22H23N3O4

>  <MolWeight> (2,128)
393.43572

>  <Cat> (2,128)
S7786

>  <Name> (2,128)
Erlotinib

>  <Synonyms> (2,128)
CP358774, NSC 718781

>  <Target> (2,128)
EGFR

>  <Form> (2,128)
Free Base

>  <CAS> (2,128)
183321-74-6

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

$$$$
LB-100.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,129)
3009

>  <Formula> (2,129)
C13H20N2O4

>  <MolWeight> (2,129)
268.3089

>  <Cat> (2,129)
S7537

>  <Name> (2,129)
LB-100

>  <Synonyms> (2,129)
N/A

>  <Target> (2,129)
phosphatase

>  <Form> (2,129)
Free Base

>  <CAS> (2,129)
1026680-07-8

>  <URL> (2,129)
http://www.selleckchem.com/products/lb-100.html

$$$$
CL-387785.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,130)
3010

>  <Formula> (2,130)
C18H13BrN4O

>  <MolWeight> (2,130)
381.22602

>  <Cat> (2,130)
S7557

>  <Name> (2,130)
CL-387785 (EKI-785)

>  <Synonyms> (2,130)
N/A

>  <Target> (2,130)
EGFR

>  <Form> (2,130)
Free Base

>  <CAS> (2,130)
194423-06-8

>  <URL> (2,130)
http://www.selleckchem.com/products/cl-387785-eki-785.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,131)
3011

>  <Formula> (2,131)
C24H30ClN7O2

>  <MolWeight> (2,131)
483.9937

>  <Cat> (2,131)
S1116

>  <Name> (2,131)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (2,131)
N/A

>  <Target> (2,131)
CDK

>  <Form> (2,131)
Hydrochloride

>  <CAS> (2,131)
827022-32-2, 571190-30-2 (free base)

>  <URL> (2,131)
http://www.selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,132)
3012

>  <Formula> (2,132)
C26H35N7O6S

>  <MolWeight> (2,132)
573.6644

>  <Cat> (2,132)
S1579

>  <Name> (2,132)
PD 0332991 (Palbociclib) Isethionate

>  <Synonyms> (2,132)
N/A

>  <Target> (2,132)
CDK

>  <Form> (2,132)
Isethionate

>  <CAS> (2,132)
827022-33-3, 571190-30-2(free base)

>  <URL> (2,132)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
S-crizotinib.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,133)
3013

>  <Formula> (2,133)
C21H22Cl2FN5O

>  <MolWeight> (2,133)
450.3366832

>  <Cat> (2,133)
S7505

>  <Name> (2,133)
(S)-crizotinib

>  <Synonyms> (2,133)
N/A

>  <Target> (2,133)
MTH1

>  <Form> (2,133)
Free Base

>  <CAS> (2,133)
1374356-45-2

>  <URL> (2,133)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/07292114262D

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307543-71-1

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1286739-19-2

>  <URL> (2,136)
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Trihydrochloride

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946518-60-1

>  <URL> (2,142)
http://www.selleckchem.com/products/ly2409881.html

$$$$
BV-6.cdx
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?xCF3COOH?
M  CFW   7 BOND_GSTEREO 4
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M  END
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>  <Synonyms> (2,143)
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1001600-56-1

>  <URL> (2,143)
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$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/07292114262D

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CDK

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Free Base

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212844-53-6

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

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PDGFR

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883986-34-3

>  <URL> (2,149)
http://www.selleckchem.com/products/azd2932.html

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PARP

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90417-38-2

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154039-60-8

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JNK

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22862-76-6

>  <URL> (2,152)
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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> (2,160)
3044

>  <Formula> (2,160)
C27H64N7O11R4S

>  <MolWeight> (2,160)
694.90236

>  <Cat> (2,160)
S4030

>  <Name> (2,160)
Gentamicin Sulfate

>  <Synonyms> (2,160)
NSC-82261, SCH9724

>  <Target> (2,160)
Antifection

>  <Form> (2,160)
Sulfate

>  <CAS> (2,160)
1405-41-0

>  <URL> (2,160)
http://www.selleckchem.com/products/gentamicin-sulfate.html

$$$$
AT7519 HCl.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,161)
3045

>  <Formula> (2,161)
C16H18Cl3N5O2

>  <MolWeight> (2,161)
418.70542

>  <Cat> (2,161)
S7808

>  <Name> (2,161)
AT7519 HCl

>  <Synonyms> (2,161)
N/A

>  <Target> (2,161)
CDK

>  <Form> (2,161)
Hydrochloride

>  <CAS> (2,161)
902135-91-5

>  <URL> (2,161)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
ARRY-614.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,162)
3047

>  <Formula> (2,162)
C31H33FN6O3

>  <MolWeight> (2,162)
556.6305232

>  <Cat> (2,162)
S7799

>  <Name> (2,162)
Pexmetinib (ARRY-614)

>  <Synonyms> (2,162)
N/A

>  <Target> (2,162)
p38 MAPK

>  <Form> (2,162)
Free Base

>  <CAS> (2,162)
945614-12-0

>  <URL> (2,162)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

$$$$
Pyridostatin.cdx
csChFnd80/07292114262D

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>  <Formula> (2,168)
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>  <MolWeight> (2,168)
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>  <Cat> (2,168)
S7818

>  <Name> (2,168)
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>  <Synonyms> (2,168)
N/A

>  <Target> (2,168)
CSF-1R

>  <Form> (2,168)
Free Base

>  <CAS> (2,168)
1029044-16-3

>  <URL> (2,168)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

$$$$
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csChFnd80/07292114262D

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>  <Mol_ID> (2,169)
3054

>  <Formula> (2,169)
C21H21F3IN3O2

>  <MolWeight> (2,169)
531.3100196

>  <Cat> (2,169)
S8041

>  <Name> (2,169)
Cobimetinib (GDC-0973, RG7420)

>  <Synonyms> (2,169)
XL518

>  <Target> (2,169)
MEK

>  <Form> (2,169)
Free Base

>  <CAS> (2,169)
934660-93-2

>  <URL> (2,169)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,170)
3055

>  <Formula> (2,170)
C21H22Cl2N4O2

>  <MolWeight> (2,170)
433.33098

>  <Cat> (2,170)
S7854

>  <Name> (2,170)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (2,170)
N/A

>  <Target> (2,170)
ERK

>  <Form> (2,170)
Free Base

>  <CAS> (2,170)
869886-67-9

>  <URL> (2,170)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,171)
3056

>  <Formula> (2,171)
C21H29N6O5P

>  <MolWeight> (2,171)
476.465921

>  <Cat> (2,171)
S7856

>  <Name> (2,171)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (2,171)
N/A

>  <Target> (2,171)
Reverse Transcriptase

>  <Form> (2,171)
Free Base

>  <CAS> (2,171)
379270-37-8

>  <URL> (2,171)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
BPTES.cdx
csChFnd80/07292114262D

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   10.7087    2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8999    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,172)
3057

>  <Formula> (2,172)
C24H24N6O2S3

>  <MolWeight> (2,172)
524.68136

>  <Cat> (2,172)
S7753

>  <Name> (2,172)
BPTES

>  <Synonyms> (2,172)
N/A

>  <Target> (2,172)
Glutaminase

>  <Form> (2,172)
Free Base

>  <CAS> (2,172)
314045-39-1

>  <URL> (2,172)
http://www.selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/07292114262D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,173)
3058

>  <Formula> (2,173)
C24H25N5O

>  <MolWeight> (2,173)
399.4882

>  <Cat> (2,173)
S7840

>  <Name> (2,173)
Dorsomorphin (Compound C)

>  <Synonyms> (2,173)
Compound C, BML-275

>  <Target> (2,173)
AMPK

>  <Form> (2,173)
Free Base

>  <CAS> (2,173)
866405-64-3

>  <URL> (2,173)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/07292114262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
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M  END
>  <Mol_ID> (2,174)
3059

>  <Formula> (2,174)
C21H22O4

>  <MolWeight> (2,174)
338.39698

>  <Cat> (2,174)
S7828

>  <Name> (2,174)
Licochalcone A

>  <Synonyms> (2,174)
N/A

>  <Target> (2,174)
Estrogen/progestogen Receptor

>  <Form> (2,174)
Free Base

>  <CAS> (2,174)
58749-22-7

>  <URL> (2,174)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/07292114262D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (2,175)
3060

>  <Formula> (2,175)
C21H30O6

>  <MolWeight> (2,175)
378.4593

>  <Cat> (2,175)
S7445

>  <Name> (2,175)
E3330

>  <Synonyms> (2,175)
N/A

>  <Target> (2,175)
DNA/RNA Synthesis

>  <Form> (2,175)
Free Base

>  <CAS> (2,175)
136164-66-4

>  <URL> (2,175)
http://www.selleckchem.com/products/e3330.html

$$$$
Endoxifen HCl.cdx
csChFnd80/07292114262D

 29 30  0  0  0  0  0  0  0  0999 V2000
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Endoxifen HCl

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N/A

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Estrogen/progestogen Receptor

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Hydrochloride

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1032008-74-4

>  <URL> (2,176)
http://www.selleckchem.com/products/endoxifen-hcl.html

$$$$
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>  <Mol_ID> (2,177)
3062

>  <Formula> (2,177)
C29H41F3N8O9

>  <MolWeight> (2,177)
702.6792496

>  <Cat> (2,177)
S7077

>  <Name> (2,177)
Cilengitide trifluoroacetate

>  <Synonyms> (2,177)
EMD 121974, NSC 707544

>  <Target> (2,177)
Integrin

>  <Form> (2,177)
Trifluoroacetat

>  <CAS> (2,177)
188968-51-6

>  <URL> (2,177)
http://www.selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

$$$$
KC7F2.cdx
csChFnd80/07292114262D

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3063

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>  <Cat> (2,178)
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KC7F2

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HIF

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Free Base

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927822-86-4

>  <URL> (2,178)
http://www.selleckchem.com/products/kc7f2.html

$$$$
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csChFnd80/07292114262D

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DNA/RNA Synthesis

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Free Base

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259793-96-9

>  <URL> (2,179)
http://www.selleckchem.com/products/favipiravir-t-705.html

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M  END
>  <Mol_ID> (2,196)
3082

>  <Formula> (2,196)
C26H21N3O3

>  <MolWeight> (2,196)
423.46324

>  <Cat> (2,196)
S7777

>  <Name> (2,196)
Coelenterazine

>  <Synonyms> (2,196)
N/A

>  <Target> (2,196)
Others

>  <Form> (2,196)
Free Base

>  <CAS> (2,196)
55779-48-1

>  <URL> (2,196)
http://www.selleckchem.com/products/coelenterazine.html

$$$$
Vorapaxar (SCH 530348).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,197)
3083

>  <Formula> (2,197)
C29H33FN2O4

>  <MolWeight> (2,197)
492.5817232

>  <Cat> (2,197)
S8067

>  <Name> (2,197)
Vorapaxar (SCH 530348)

>  <Synonyms> (2,197)
SCH 530348, MK-5348

>  <Target> (2,197)
Protease-activated Receptor

>  <Form> (2,197)
Free Base

>  <CAS> (2,197)
618385-01-6

>  <URL> (2,197)
http://www.selleckchem.com/products/vorapaxar.html

$$$$
SKF38393.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,198)
3084

>  <Formula> (2,198)
C16H18ClNO2

>  <MolWeight> (2,198)
291.77262

>  <Cat> (2,198)
S7993

>  <Name> (2,198)
SKF38393 HCl

>  <Synonyms> (2,198)
N/A

>  <Target> (2,198)
Dopamine Receptor

>  <Form> (2,198)
Hydrochloride

>  <CAS> (2,198)
62717-42-4

>  <URL> (2,198)
http://www.selleckchem.com/products/skf38393-hcl.html

$$$$
ORY-1001.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,199)
3085

>  <Formula> (2,199)
C15H24Cl2N2

>  <MolWeight> (2,199)
303.27046

>  <Cat> (2,199)
S7795

>  <Name> (2,199)
ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (2,199)
N/A

>  <Target> (2,199)
Histone Demethylase

>  <Form> (2,199)
Dihydrochloride

>  <CAS> (2,199)
1431326-61-2

>  <URL> (2,199)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
CHS828 (GMX1777).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,200)
3086

>  <Formula> (2,200)
C19H22ClN5O

>  <MolWeight> (2,200)
371.86388

>  <Cat> (2,200)
S8117

>  <Name> (2,200)
GMX1778 (CHS828)

>  <Synonyms> (2,200)
N/A

>  <Target> (2,200)
NAMPT

>  <Form> (2,200)
Free Base

>  <CAS> (2,200)
200484-11-3

>  <URL> (2,200)
http://www.selleckchem.com/products/gmx1778-chs828.html

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926927-61-9

>  <URL> (2,201)
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1802088-50-1

>  <URL> (2,202)
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227947-06-0

>  <URL> (2,203)
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1542705-92-9

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VX-11e

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ERK

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Free Base

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896720-20-0

>  <URL> (2,208)
http://www.selleckchem.com/products/vx-11e.html

$$$$
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csChFnd80/07292114262D

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>  <Formula> (2,209)
C20H19FN8O2

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422.4156632

>  <Cat> (2,209)
S8135

>  <Name> (2,209)
Riociguat (BAY 63-2521)

>  <Synonyms> (2,209)
N/A

>  <Target> (2,209)
Others

>  <Form> (2,209)
Free Base

>  <CAS> (2,209)
625115-55-1

>  <URL> (2,209)
http://www.selleckchem.com/products/riociguat-bay-63-2521.html

$$$$
AZD3759.cdx
csChFnd80/07292114262D

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3099

>  <Formula> (2,210)
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AZD3759

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N/A

>  <Target> (2,210)
EGFR

>  <Form> (2,210)
Free Base

>  <CAS> (2,210)
1626387-80-1

>  <URL> (2,210)
http://www.selleckchem.com/products/azd3759.html

$$$$
Resiquimod.cdx
csChFnd80/07292114262D

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3100

>  <Formula> (2,211)
C17H22N4O2

>  <MolWeight> (2,211)
314.38218

>  <Cat> (2,211)
S8133

>  <Name> (2,211)
Resiquimod

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R-848

>  <Target> (2,211)
TLR

>  <Form> (2,211)
Free Base

>  <CAS> (2,211)
144875-48-9

>  <URL> (2,211)
http://www.selleckchem.com/products/resiquimod.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/07292114262D

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PI3K

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934493-76-2

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$$$$
PS-1145.cdx
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C27H21F3N8O

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>  <Name> (2,217)
Radotinib

>  <Synonyms> (2,217)
IY-5511

>  <Target> (2,217)
Bcr-Abl

>  <Form> (2,217)
Free Base

>  <CAS> (2,217)
926037-48-1

>  <URL> (2,217)
http://www.selleckchem.com/products/radotinib.html

$$$$
PX-12.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,218)
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PX-12

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N/A

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Thioredoxin

>  <Form> (2,218)
Free Base

>  <CAS> (2,218)
141400-58-0

>  <URL> (2,218)
http://www.selleckchem.com/products/px-12.html

$$$$
K03861.cdx
csChFnd80/07292114262D

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3111

>  <Formula> (2,219)
C24H26F3N7O2

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501.5041496

>  <Cat> (2,219)
S8100

>  <Name> (2,219)
K03861

>  <Synonyms> (2,219)
N/A

>  <Target> (2,219)
CDK

>  <Form> (2,219)
Free Base

>  <CAS> (2,219)
853299-07-7

>  <URL> (2,219)
http://www.selleckchem.com/products/k03861.html

$$$$
SGC707.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,220)
3113

>  <Formula> (2,220)
C16H18N4O2

>  <MolWeight> (2,220)
298.33972

>  <Cat> (2,220)
S7832

>  <Name> (2,220)
SGC707

>  <Synonyms> (2,220)
N/A

>  <Target> (2,220)
Histone Methyltransferase

>  <Form> (2,220)
Free Base

>  <CAS> (2,220)
1687736-54-4

>  <URL> (2,220)
http://www.selleckchem.com/products/sgc707.html

$$$$
GNF-7.cdx
csChFnd80/07292114262D

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Bcr-Abl

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>  <CAS> (2,221)
839706-07-9

>  <URL> (2,221)
http://www.selleckchem.com/products/gnf-7.html

$$$$
NSC59984.cdx
csChFnd80/07292114262D

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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    1.7754    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6646    3.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    0.6427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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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> (2,222)
3115

>  <Formula> (2,222)
C12H15N3O4

>  <MolWeight> (2,222)
265.2652

>  <Cat> (2,222)
S8106

>  <Name> (2,222)
NSC59984

>  <Synonyms> (2,222)
N/A

>  <Target> (2,222)
p53

>  <Form> (2,222)
Free Base

>  <CAS> (2,222)
803647-40-7

>  <URL> (2,222)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/07292114262D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,223)
3116

>  <Formula> (2,223)
C32H46O8

>  <MolWeight> (2,223)
558.70284

>  <Cat> (2,223)
S8165

>  <Name> (2,223)
Cucurbitacin B

>  <Synonyms> (2,223)
N/A

>  <Target> (2,223)
Microtubule Associated

>  <Form> (2,223)
Free Base

>  <CAS> (2,223)
6199-67-3

>  <URL> (2,223)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/07292114262D

 32 32  0  0  0  0  0  0  0  0999 V2000
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    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
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M  END
>  <Mol_ID> (2,224)
3117

>  <Formula> (2,224)
C21H28FN3O7

>  <MolWeight> (2,224)
453.4613232

>  <Cat> (2,224)
S8102

>  <Name> (2,224)
Z-VAD(OH)-FMK

>  <Synonyms> (2,224)
N/A

>  <Target> (2,224)
Caspase

>  <Form> (2,224)
Free Base

>  <CAS> (2,224)
161401-82-7

>  <URL> (2,224)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
GlyH-101.cdx
csChFnd80/07292114262D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,225)
3118

>  <Formula> (2,225)
C19H15Br2N3O3

>  <MolWeight> (2,225)
493.1487

>  <Cat> (2,225)
S8094

>  <Name> (2,225)
GlyH-101

>  <Synonyms> (2,225)
N/A

>  <Target> (2,225)
CFTR

>  <Form> (2,225)
Free Base

>  <CAS> (2,225)
328541-79-3

>  <URL> (2,225)
http://www.selleckchem.com/products/glyh-101.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/07292114262D

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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> (2,227)
http://www.selleckchem.com/products/ro-61-8048.html

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ATM/ATR

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1198097-97-0

>  <URL> (2,228)
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> (2,229)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

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SCH58261

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Adenosine Receptor

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160098-96-4

>  <URL> (2,230)
http://www.selleckchem.com/products/sch58261.html

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 31 36  1  0  0  0  0
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M  END
>  <Mol_ID> (2,231)
3125

>  <Formula> (2,231)
C26H25F2N3O6

>  <MolWeight> (2,231)
513.4900064

>  <Cat> (2,231)
S7311

>  <Name> (2,231)
Q-VD-Oph

>  <Synonyms> (2,231)
N/A

>  <Target> (2,231)
Caspase

>  <Form> (2,231)
Free Base

>  <CAS> (2,231)
1135695-98-5

>  <URL> (2,231)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/07292114262D

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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,232)
3126

>  <Formula> (2,232)
C19H14O4

>  <MolWeight> (2,232)
306.31206

>  <Cat> (2,232)
S7951

>  <Name> (2,232)
STA-21

>  <Synonyms> (2,232)
N/A

>  <Target> (2,232)
STAT

>  <Form> (2,232)
Free Base

>  <CAS> (2,232)
111540-00-2

>  <URL> (2,232)
http://www.selleckchem.com/products/sta-21.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,233)
3128

>  <Formula> (2,233)
C19H27N3O6

>  <MolWeight> (2,233)
393.43418

>  <Cat> (2,233)
S8171

>  <Name> (2,233)
Daprodustat (GSK1278863)

>  <Synonyms> (2,233)
N/A

>  <Target> (2,233)
HIF

>  <Form> (2,233)
Free Base

>  <CAS> (2,233)
960539-70-2

>  <URL> (2,233)
http://www.selleckchem.com/products/daprodustat.html

$$$$
MS023.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,234)
3129

>  <Formula> (2,234)
C17H25N3O

>  <MolWeight> (2,234)
287.3999

>  <Cat> (2,234)
S8112

>  <Name> (2,234)
MS023

>  <Synonyms> (2,234)
N/A

>  <Target> (2,234)
Histone Methyltransferase

>  <Form> (2,234)
Free Base

>  <CAS> (2,234)
1831110-54-3

>  <URL> (2,234)
http://www.selleckchem.com/products/ms023.html

$$$$
CC-223.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,235)
3130

>  <Formula> (2,235)
C21H27N5O3

>  <MolWeight> (2,235)
397.47078

>  <Cat> (2,235)
S7886

>  <Name> (2,235)
CC-223

>  <Synonyms> (2,235)
N/A

>  <Target> (2,235)
mTOR

>  <Form> (2,235)
Free Base

>  <CAS> (2,235)
1228013-30-6

>  <URL> (2,235)
http://www.selleckchem.com/products/cc-223.html

$$$$
Chaetocin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,236)
3131

>  <Formula> (2,236)
C30H28N6O6S4

>  <MolWeight> (2,236)
696.83992

>  <Cat> (2,236)
S8068

>  <Name> (2,236)
Chaetocin

>  <Synonyms> (2,236)
N/A

>  <Target> (2,236)
Histone Methyltransferase

>  <Form> (2,236)
Free Base

>  <CAS> (2,236)
28097-03-2

>  <URL> (2,236)
http://www.selleckchem.com/products/chaetocin.html

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,237)
3132

>  <Formula> (2,237)
C54H74F2N6O10

>  <MolWeight> (2,237)
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>  <Cat> (2,237)
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>  <Name> (2,237)
Pimavanserin

>  <Synonyms> (2,237)
ACP-103

>  <Target> (2,237)
5-HT Receptor

>  <Form> (2,237)
Tartrate

>  <CAS> (2,237)
706782-28-7

>  <URL> (2,237)
http://www.selleckchem.com/products/pimavanserin.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/07292114262D

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>  <Name> (2,238)
BEC Hydrochloride

>  <Synonyms> (2,238)
N/A

>  <Target> (2,238)
Others

>  <Form> (2,238)
hydrochloride salt

>  <CAS> (2,238)
222638-67-7

>  <URL> (2,238)
http://www.selleckchem.com/products/bec-hydrochloride.html

$$$$
AZD3965.cdx
csChFnd80/07292114262D

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>  <Formula> (2,239)
C21H24F3N5O5S

>  <MolWeight> (2,239)
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>  <Cat> (2,239)
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>  <Name> (2,239)
AZD3965

>  <Synonyms> (2,239)
N/A

>  <Target> (2,239)
Others

>  <Form> (2,239)
Free Base

>  <CAS> (2,239)
1448671-31-5

>  <URL> (2,239)
http://www.selleckchem.com/products/azd3965.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,240)
3135

>  <Formula> (2,240)
C29H33NO5

>  <MolWeight> (2,240)
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>  <Cat> (2,240)
S7911

>  <Name> (2,240)
PD-1/PD-L1 inhibitor 1

>  <Synonyms> (2,240)
N/A

>  <Target> (2,240)
PD-1/PD-L1

>  <Form> (2,240)
Free Base

>  <CAS> (2,240)
1675201-83-8

>  <URL> (2,240)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/07292114262D

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>  <Target> (2,241)
S6 Kinase

>  <Form> (2,241)
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>  <CAS> (2,241)
1627710-50-2

>  <URL> (2,241)
http://www.selleckchem.com/products/ljh685.html

$$$$
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M  END
>  <Mol_ID> (2,250)
3151

>  <Formula> (2,250)
C29H37ClN4O3

>  <MolWeight> (2,250)
525.08208

>  <Cat> (2,250)
S8180

>  <Name> (2,250)
PF-CBP1 HCL

>  <Synonyms> (2,250)
N/A

>  <Target> (2,250)
Epigenetic Reader Domain

>  <Form> (2,250)
Hydrochloride

>  <URL> (2,250)
http://www.selleckchem.com/products/pf-cbp1.html

$$$$
Acalabrutinib.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,251)
3152

>  <Formula> (2,251)
C26H23N7O2

>  <MolWeight> (2,251)
465.50652

>  <Cat> (2,251)
S8116

>  <Name> (2,251)
Acalabrutinib (ACP-196)

>  <Synonyms> (2,251)
N/A

>  <Target> (2,251)
BTK

>  <Form> (2,251)
Free Base

>  <CAS> (2,251)
1420477-60-6

>  <URL> (2,251)
http://www.selleckchem.com/products/acalabrutinib.html

$$$$
LTX-315.cdx
csChFnd80/07292114262D

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>  <Formula> (2,252)
C78H106N18O9

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S8199

>  <Name> (2,252)
LTX-315

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Oncopore

>  <Target> (2,252)
Others

>  <Form> (2,252)
Free Base

>  <CAS> (2,252)
1345407-05-7

>  <URL> (2,252)
http://www.selleckchem.com/products/ltx-315.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,253)
3154

>  <Formula> (2,253)
C22H28N4O2

>  <MolWeight> (2,253)
380.48332

>  <Cat> (2,253)
S8111

>  <Name> (2,253)
GSK591 (EPZ015866,GSK3203591)

>  <Synonyms> (2,253)
EPZ015866, GSK3203591

>  <Target> (2,253)
Histone Methyltransferase

>  <Form> (2,253)
Free Base

>  <CAS> (2,253)
1616391-87-7

>  <URL> (2,253)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,254)
3156

>  <Formula> (2,254)
C21H20F7N3O4S

>  <MolWeight> (2,254)
543.4550224

>  <Cat> (2,254)
S8219

>  <Name> (2,254)
Bitopertin (RG1678,RO-4917838)

>  <Synonyms> (2,254)
RG1678, RO-4917838

>  <Target> (2,254)
GlyT

>  <Form> (2,254)
Free Base

>  <CAS> (2,254)
845614-11-1

>  <URL> (2,254)
http://www.selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
HLCL-61.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,255)
3159

>  <Formula> (2,255)
C23H25ClN2O

>  <MolWeight> (2,255)
380.9104

>  <Cat> (2,255)
S8209

>  <Name> (2,255)
HLCL-61 hydrochloride

>  <Synonyms> (2,255)
HLCL61

>  <Target> (2,255)
Histone Methyltransferase

>  <Form> (2,255)
Hydrochloride

>  <CAS> (2,255)
1158279-20-9

>  <URL> (2,255)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/07292114262D

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307538-42-7

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854107-55-4

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1446502-11-9

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883065-90-5

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127373-66-4

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1883429-21-7

>  <URL> (2,279)
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A-366.cdx
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Histone Methyltransferase

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Free Base

>  <CAS> (2,280)
1527503-11-2

>  <URL> (2,280)
http://www.selleckchem.com/products/a-366.html

$$$$
Tyloxapol.cdx
csChFnd80/07292114262D

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Tyloxapol

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25301-02-4

>  <URL> (2,281)
http://www.selleckchem.com/products/tyloxapol.html

$$$$
Halothane.cdx
csChFnd80/07292114262D

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Free Base

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151-67-7

>  <URL> (2,282)
http://www.selleckchem.com/products/halothane.html

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AMG337.cdx
csChFnd80/07292114262D

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C23H22FN7O3

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463.4642832

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S8167

>  <Name> (2,283)
AMG 337

>  <Synonyms> (2,283)
N/A

>  <Target> (2,283)
c-Met

>  <Form> (2,283)
Free Base

>  <CAS> (2,283)
1173699-31-4

>  <URL> (2,283)
http://www.selleckchem.com/products/amg-337.html

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ZM241385.cdx
csChFnd80/07292114262D

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3205

>  <Formula> (2,284)
C16H15N7O2

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337.336

>  <Cat> (2,284)
S8105

>  <Name> (2,284)
ZM241385

>  <Synonyms> (2,284)
N/A
N/A

>  <Target> (2,284)
Adenosine Receptor

>  <Form> (2,284)
Free Base

>  <CAS> (2,284)
139180-30-6

>  <URL> (2,284)
http://www.selleckchem.com/products/zm241385.html

$$$$
SKF96365.cdx
csChFnd80/07292114262D

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3206

>  <Formula> (2,285)
C22H27ClN2O3

>  <MolWeight> (2,285)
402.91438

>  <Cat> (2,285)
S7999

>  <Name> (2,285)
SKF96365

>  <Synonyms> (2,285)
N/A

>  <Target> (2,285)
Calcium Channel

>  <Form> (2,285)
Hydrochloride

>  <CAS> (2,285)
130495-35-1

>  <URL> (2,285)
http://www.selleckchem.com/products/skf96365.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/07292114262D

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3207

>  <Formula> (2,286)
C7H8O

>  <MolWeight> (2,286)
108.13782

>  <Cat> (2,286)
S4600

>  <Name> (2,286)
Benzyl alcohol

>  <Synonyms> (2,286)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (2,286)
Others

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Free Base

>  <CAS> (2,286)
100-51-6

>  <URL> (2,286)
http://www.selleckchem.com/products/benzyl-alcohol.html

$$$$
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csChFnd80/07292114262D

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3209

>  <Formula> (2,287)
C7H9ClN2O

>  <MolWeight> (2,287)
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>  <Cat> (2,287)
S4575

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Pralidoxime (chloride)

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2-PAM (chloride)

>  <Target> (2,287)
AChR

>  <Form> (2,287)
Free Base

>  <CAS> (2,287)
51-15-0

>  <URL> (2,287)
http://www.selleckchem.com/products/pralidoxime-chloride.html

$$$$
NQDI-1.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,288)
3211

>  <Formula> (2,288)
C19H13NO4

>  <MolWeight> (2,288)
319.31082

>  <Cat> (2,288)
S8289

>  <Name> (2,288)
NQDI-1

>  <Synonyms> (2,288)
N/A

>  <Target> (2,288)
Caspase

>  <Form> (2,288)
Free Base

>  <CAS> (2,288)
175026-96-7

>  <URL> (2,288)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
Tubercidin.cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,289)
3213

>  <Formula> (2,289)
C11H14N4O4

>  <MolWeight> (2,289)
266.25326

>  <Cat> (2,289)
S8095

>  <Name> (2,289)
Tubercidin

>  <Synonyms> (2,289)
7-deaza-adenosine

>  <Target> (2,289)
DNA/RNA Synthesis

>  <Form> (2,289)
Free Base

>  <CAS> (2,289)
69-33-0

>  <URL> (2,289)
http://www.selleckchem.com/products/tubercidin.html

$$$$
L755507.cdx
csChFnd80/07292114262D

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 39 40  1  0  0  0  0
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M  END
>  <Mol_ID> (2,290)
3214

>  <Formula> (2,290)
C30H40N4O6S

>  <MolWeight> (2,290)
584.7268

>  <Cat> (2,290)
S7974

>  <Name> (2,290)
L755507

>  <Synonyms> (2,290)
N/A

>  <Target> (2,290)
Adrenergic Receptor

>  <Form> (2,290)
Free Base

>  <CAS> (2,290)
159182-43-1

>  <URL> (2,290)
http://www.selleckchem.com/products/l755507.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/07292114262D

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    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  4  9  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,291)
3215

>  <Formula> (2,291)
C6H15ClF2N2O3

>  <MolWeight> (2,291)
236.6447064

>  <Cat> (2,291)
S4582

>  <Name> (2,291)
Eflornithine hydrochloride hydrate

>  <Synonyms> (2,291)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (2,291)
Decarboxylase

>  <Form> (2,291)
hydrochloride hydrate

>  <CAS> (2,291)
96020-91-6

>  <URL> (2,291)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/07292114262D

 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
    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> (2,292)
3216

>  <Formula> (2,292)
C19H19N7O6

>  <MolWeight> (2,292)
441.39746

>  <Cat> (2,292)
S4605

>  <Name> (2,292)
Folic acid

>  <Synonyms> (2,292)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (2,292)
Vitamin

>  <Form> (2,292)
Free Base

>  <CAS> (2,292)
59-30-3

>  <URL> (2,292)
http://www.selleckchem.com/products/folic-acid.html

$$$$
Kobe0065.cdx
csChFnd80/07292114262D

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Kobe0065

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N/A

>  <Target> (2,293)
Rho

>  <Form> (2,293)
Free Base

>  <CAS> (2,293)
436133-68-5

>  <URL> (2,293)
http://www.selleckchem.com/products/kobe0065.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/07292114262D

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>  <Formula> (2,294)
C27H34ClNO2S

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>  <Cat> (2,294)
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>  <Name> (2,294)
MK-886 (L-663,536)

>  <Synonyms> (2,294)
L-663536

>  <Target> (2,294)
Lipoxygenase

>  <Form> (2,294)
Free Base

>  <CAS> (2,294)
118414-82-7

>  <URL> (2,294)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/07292114262D

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3219

>  <Formula> (2,295)
C26H26N6O2S

>  <MolWeight> (2,295)
486.58864

>  <Cat> (2,295)
S8294

>  <Name> (2,295)
Olmutinib (HM61713, BI 1482694)

>  <Synonyms> (2,295)
BI 1482694, HM61713, HM71224

>  <Target> (2,295)
EGFR

>  <Form> (2,295)
Free Base

>  <CAS> (2,295)
1353550-13-6

>  <URL> (2,295)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
S4606 Glutathione.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,296)
3221

>  <Formula> (2,296)
C10H17N3O6S

>  <MolWeight> (2,296)
307.32348

>  <Cat> (2,296)
S4606

>  <Name> (2,296)
Glutathione

>  <Synonyms> (2,296)
Isethion, Glutathion, Tathion

>  <Target> (2,296)
Others

>  <Form> (2,296)
Free Base

>  <CAS> (2,296)
70-18-8

>  <URL> (2,296)
http://www.selleckchem.com/products/glutathione.html

$$$$
IMR-1.cdx
csChFnd80/07292114262D

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M  END
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>  <Cat> (2,297)
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IMR-1

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N/A

>  <Target> (2,297)
Gamma-secretase

>  <Form> (2,297)
Free Base

>  <CAS> (2,297)
310456-65-6

>  <URL> (2,297)
http://www.selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/07292114262D

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>  <Formula> (2,298)
C21H22N4O2

>  <MolWeight> (2,298)
362.42498

>  <Cat> (2,298)
S8248

>  <Name> (2,298)
IQ-1

>  <Synonyms> (2,298)
N/A

>  <Target> (2,298)
Wnt/beta-catenin

>  <Form> (2,298)
Free Base

>  <CAS> (2,298)
331001-62-8

>  <URL> (2,298)
http://www.selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/07292114262D

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3224

>  <Formula> (2,299)
C11H13IN4O4

>  <MolWeight> (2,299)
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>  <Cat> (2,299)
S8314

>  <Name> (2,299)
5-Iodotubercidin

>  <Synonyms> (2,299)
NSC 113939, 5-ITu

>  <Target> (2,299)
Adenosine Receptor

>  <Form> (2,299)
Free Base

>  <CAS> (2,299)
24386-93-4

>  <URL> (2,299)
http://www.selleckchem.com/products/5-iodotubercidin.html

$$$$
RS-1.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,300)
3225

>  <Formula> (2,300)
C20H16Br2N2O3S

>  <MolWeight> (2,300)
524.22564

>  <Cat> (2,300)
S8234

>  <Name> (2,300)
RS-1

>  <Synonyms> (2,300)
N/A

>  <Target> (2,300)
Others

>  <Form> (2,300)
Free Base

>  <CAS> (2,300)
312756-74-4

>  <URL> (2,300)
http://www.selleckchem.com/products/rs-1.html

$$$$
S4675 Tiagabine.cdx
csChFnd80/07292114262D

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3226

>  <Formula> (2,301)
C20H25NO2S2

>  <MolWeight> (2,301)
375.548

>  <Cat> (2,301)
S4675

>  <Name> (2,301)
Tiagabine

>  <Synonyms> (2,301)
Gabitril, NO050328, NO328, TGB

>  <Target> (2,301)
GABA Receptor

>  <Form> (2,301)
Free Base

>  <CAS> (2,301)
115103-54-3

>  <URL> (2,301)
http://www.selleckchem.com/products/tiagabine.html

$$$$
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   14.2787    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905    1.5133    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 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  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> (2,302)
3227

>  <Formula> (2,302)
C22H30N6O4S

>  <MolWeight> (2,302)
474.5764

>  <Cat> (2,302)
S4684

>  <Name> (2,302)
Sildenafil

>  <Synonyms> (2,302)
Revatio, UK-92480, Viagra

>  <Target> (2,302)
PDE

>  <Form> (2,302)
Free Base

>  <CAS> (2,302)
139755-83-2

>  <URL> (2,302)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/07292114262D

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    2.7657    1.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8312    5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.5169    3.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (2,303)
3228

>  <Formula> (2,303)
C17H19ClN4O

>  <MolWeight> (2,303)
330.81196

>  <Cat> (2,303)
S4694

>  <Name> (2,303)
Alosetron Hydrochloride

>  <Synonyms> (2,303)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (2,303)
5-HT Receptor

>  <Form> (2,303)
hydrochloride

>  <CAS> (2,303)
122852-69-1

>  <URL> (2,303)
http://www.selleckchem.com/products/alosetron-hydrochloride.html

$$$$
S4695 D panthenol.cdx
csChFnd80/07292114262D

 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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    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 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> (2,304)
3230

>  <Formula> (2,304)
C9H19NO4

>  <MolWeight> (2,304)
205.25146

>  <Cat> (2,304)
S4695

>  <Name> (2,304)
D panthenol

>  <Synonyms> (2,304)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (2,304)
Vitamin

>  <Form> (2,304)
Free Base

>  <CAS> (2,304)
81-13-0

>  <URL> (2,304)
http://www.selleckchem.com/products/d-panthenol.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/07292114262D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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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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 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,305)
3231

>  <Formula> (2,305)
C18H27N3O6S3

>  <MolWeight> (2,305)
477.61848

>  <Cat> (2,305)
S7762

>  <Name> (2,305)
TRx0237 (LMTX) mesylate

>  <Synonyms> (2,305)
N/A

>  <Target> (2,305)
Microtubule Associated

>  <Form> (2,305)
Dimesylate

>  <CAS> (2,305)
1236208-20-0

>  <URL> (2,305)
http://www.selleckchem.com/products/trx0237-lmtx.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/07292114262D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,306)
3232

>  <Formula> (2,306)
C29H50O2

>  <MolWeight> (2,306)
430.7061

>  <Cat> (2,306)
S4686

>  <Name> (2,306)
Vitamin E

>  <Synonyms> (2,306)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (2,306)
COX,VEGFR

>  <Form> (2,306)
Free Base

>  <CAS> (2,306)
21590

>  <URL> (2,306)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
S4671 Cefradine.cdx
csChFnd80/07292114262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.7806    2.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.9857    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9888    4.9012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    5.5615    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 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
 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
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 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> (2,307)
3233

>  <Formula> (2,307)
C16H19N3O4S

>  <MolWeight> (2,307)
349.40476

>  <Cat> (2,307)
S4671

>  <Name> (2,307)
Cefradine

>  <Synonyms> (2,307)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (2,307)
Antifection

>  <Form> (2,307)
Free Base

>  <CAS> (2,307)
38821-53-3

>  <URL> (2,307)
http://www.selleckchem.com/products/cefradine.html

$$$$
CCF642.cdx
csChFnd80/07292114262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8660    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1188    3.1808    0.0000 C   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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
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  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> (2,308)
3234

>  <Formula> (2,308)
C15H10N2O4S3

>  <MolWeight> (2,308)
378.4459

>  <Cat> (2,308)
S8281

>  <Name> (2,308)
CCF642

>  <Synonyms> (2,308)
AC1LYELL

>  <Target> (2,308)
Thioredoxin

>  <Form> (2,308)
Free Base

>  <CAS> (2,308)
346640-08-2

>  <URL> (2,308)
http://www.selleckchem.com/products/ccf642.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/07292114262D

 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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 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,309)
3235

>  <Formula> (2,309)
C26H27F4N3O7

>  <MolWeight> (2,309)
569.5020928

>  <Cat> (2,309)
S7775

>  <Name> (2,309)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (2,309)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (2,309)
Caspase

>  <Form> (2,309)
Free Base

>  <CAS> (2,309)
254750-02-2

>  <URL> (2,309)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/07292114262D

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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
  6 11  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,310)
3237

>  <Formula> (2,310)
C15H10O4

>  <MolWeight> (2,310)
254.2375

>  <Cat> (2,310)
S8319

>  <Name> (2,310)
7,8-Dihydroxyflavone

>  <Synonyms> (2,310)
7,8-DHF

>  <Target> (2,310)
Trk receptor

>  <Form> (2,310)
Free Base

>  <CAS> (2,310)
38183-03-8

>  <URL> (2,310)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,316)
3245

>  <Formula> (2,316)
C24H24FN7O

>  <MolWeight> (2,316)
445.4920632

>  <Cat> (2,316)
S8292

>  <Name> (2,316)
Selonsertib (GS-4997)

>  <Synonyms> (2,316)
N/A

>  <Target> (2,316)
Caspase

>  <Form> (2,316)
Free Base

>  <CAS> (2,316)
1448428-04-3

>  <URL> (2,316)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,317)
3246

>  <Formula> (2,317)
C10H12O2

>  <MolWeight> (2,317)
164.20108

>  <Cat> (2,317)
S4706

>  <Name> (2,317)
Eugenol

>  <Synonyms> (2,317)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (2,317)
Others

>  <Form> (2,317)
Free Base

>  <CAS> (2,317)
97-53-0

>  <URL> (2,317)
http://www.selleckchem.com/products/eugenol.html

$$$$
Rivastigmine.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,318)
3247

>  <Formula> (2,318)
C14H22N2O2

>  <MolWeight> (2,318)
250.33668

>  <Cat> (2,318)
S4687

>  <Name> (2,318)
Rivastigmine

>  <Synonyms> (2,318)
Rivastigmine, SDZ-ENA 713, Exelon

>  <Target> (2,318)
AChR

>  <Form> (2,318)
Free Base

>  <CAS> (2,318)
123441-03-2

>  <URL> (2,318)
http://www.selleckchem.com/products/rivastigmine.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,319)
3248

>  <Formula> (2,319)
C23H22N4O3S2

>  <MolWeight> (2,319)
466.57578

>  <Cat> (2,319)
S8299

>  <Name> (2,319)
HA15

>  <Synonyms> (2,319)
N/A

>  <Target> (2,319)
Others

>  <Form> (2,319)
Free Base

>  <CAS> (2,319)
1609402-14-3

>  <URL> (2,319)
http://www.selleckchem.com/products/ha15.html

$$$$
Epoxomicin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,320)
3249

>  <Formula> (2,320)
C28H50N4O7

>  <MolWeight> (2,320)
554.7192

>  <Cat> (2,320)
S7038

>  <Name> (2,320)
Epoxomicin (BU-4061T)

>  <Synonyms> (2,320)
N/A

>  <Target> (2,320)
Proteasome

>  <Form> (2,320)
Free Base

>  <CAS> (2,320)
134381-21-8

>  <URL> (2,320)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/07292114262D

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A    1
No structure
M  END
>  <Mol_ID> (2,321)
3250

>  <Formula> (2,321)
R

>  <Cat> (2,321)
S7377

>  <Name> (2,321)
Aprotinin

>  <Synonyms> (2,321)
N/A

>  <Target> (2,321)
Serine Protease

>  <CAS> (2,321)
9087-70-1

>  <URL> (2,321)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Saccharin 1-methylimidazole (SMI).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,322)
3252

>  <Formula> (2,322)
C11H11N3O3S

>  <MolWeight> (2,322)
265.28834

>  <Cat> (2,322)
S8326

>  <Name> (2,322)
Saccharin 1-methylimidazole (SMI)

>  <Synonyms> (2,322)
N/A

>  <Target> (2,322)
DNA/RNA Synthesis

>  <Form> (2,322)
Free Base

>  <CAS> (2,322)
482333-74-4

>  <URL> (2,322)
http://www.selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
PRIMA-1.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,323)
3253

>  <Formula> (2,323)
C9H15NO3

>  <MolWeight> (2,323)
185.2203

>  <Cat> (2,323)
S7723

>  <Name> (2,323)
PRIMA-1

>  <Synonyms> (2,323)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (2,323)
p53

>  <Form> (2,323)
Free Base

>  <CAS> (2,323)
5608-24-2

>  <URL> (2,323)
http://www.selleckchem.com/products/prima-1.html

$$$$
SQ22536.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,324)
3254

>  <Formula> (2,324)
C9H11N5O

>  <MolWeight> (2,324)
205.21654

>  <Cat> (2,324)
S8283

>  <Name> (2,324)
SQ22536

>  <Synonyms> (2,324)
9-(tetrahydrofuran-2-yl)-9h-purin-6-amine

>  <Target> (2,324)
cAMP

>  <Form> (2,324)
Free Base

>  <CAS> (2,324)
17318-31-9

>  <URL> (2,324)
http://www.selleckchem.com/products/sq22536.html

$$$$
LY333531.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,325)
3255

>  <Formula> (2,325)
C28H29ClN4O3

>  <MolWeight> (2,325)
505.00786

>  <Cat> (2,325)
S7663

>  <Name> (2,325)
LY333531 HCl

>  <Synonyms> (2,325)
Ruboxistaurin

>  <Target> (2,325)
PKC

>  <Form> (2,325)
hydrochloride

>  <CAS> (2,325)
169939-93-9

>  <URL> (2,325)
http://www.selleckchem.com/products/ly333531.html

$$$$
FRAX486.cdx
csChFnd80/07292114262D

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1232030-35-1

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http://www.selleckchem.com/products/frax486.html

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sodium salt

>  <CAS> (2,327)
56932-43-5

>  <URL> (2,327)
http://www.selleckchem.com/products/nsc87877.html

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>  <Name> (2,328)
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>  <Target> (2,328)
TGF-beta/Smad

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hydrochloride

>  <CAS> (2,328)
521984-48-5

>  <URL> (2,328)
http://www.selleckchem.com/products/sis3.html

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M  END
>  <Mol_ID> (2,330)
3261

>  <Formula> (2,330)
C12H15N2O11V

>  <MolWeight> (2,330)
414.1958

>  <Cat> (2,330)
S8174

>  <Name> (2,330)
VO-Ohpic trihydrate

>  <Synonyms> (2,330)
N/A

>  <Target> (2,330)
Others

>  <Form> (2,330)
trihydrate

>  <CAS> (2,330)
476310-60-8

>  <URL> (2,330)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,331)
3264

>  <Formula> (2,331)
C8H12O4

>  <MolWeight> (2,331)
172.17848

>  <Cat> (2,331)
S4712

>  <Name> (2,331)
Diethylmaleate

>  <Target> (2,331)
Others

>  <Form> (2,331)
Free Base

>  <CAS> (2,331)
141-05-9

>  <URL> (2,331)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
BI-9564.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,332)
3265

>  <Formula> (2,332)
C20H23N3O3

>  <MolWeight> (2,332)
353.41492

>  <Cat> (2,332)
S8113

>  <Name> (2,332)
BI-9564

>  <Synonyms> (2,332)
N/A

>  <Target> (2,332)
Epigenetic Reader Domain

>  <Form> (2,332)
Free Base

>  <CAS> (2,332)
1883429-22-8

>  <URL> (2,332)
http://www.selleckchem.com/products/bi-9564.html

$$$$
EAI045.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,333)
3266

>  <Formula> (2,333)
C19H14FN3O3S

>  <MolWeight> (2,333)
383.3961632

>  <Cat> (2,333)
S8242

>  <Name> (2,333)
EAI045

>  <Synonyms> (2,333)
N/A

>  <Target> (2,333)
EGFR

>  <Form> (2,333)
Free Base

>  <CAS> (2,333)
1942114-09-1

>  <URL> (2,333)
http://www.selleckchem.com/products/eai045.html

$$$$
ATI-2341.cdx
csChFnd80/07292114262D

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N/A

>  <Target> (2,336)
Others

>  <Form> (2,336)
Free Base

>  <CAS> (2,336)
1228585-88-3

>  <URL> (2,336)
http://www.selleckchem.com/products/gs-9620.html

$$$$
KYA1797K.cdx
csChFnd80/07292114262D

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KYA1797K

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N/A

>  <Target> (2,337)
Wnt/beta-catenin

>  <Form> (2,337)
potassium salt

>  <CAS> (2,337)
1956356-56-1

>  <URL> (2,337)
http://www.selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/07292114262D

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>  <Formula> (2,338)
C22H31N9O3

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>  <Cat> (2,338)
S7966

>  <Name> (2,338)
AZD8835

>  <Synonyms> (2,338)
N/A

>  <Target> (2,338)
PI3K

>  <Form> (2,338)
Free Base

>  <CAS> (2,338)
1620576-64-8

>  <URL> (2,338)
http://www.selleckchem.com/products/azd8835.html

$$$$
Necrosulfonamide.cdx
csChFnd80/07292114262D

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3272

>  <Formula> (2,339)
C18H15N5O6S2

>  <MolWeight> (2,339)
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>  <Cat> (2,339)
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>  <Name> (2,339)
Necrosulfonamide

>  <Synonyms> (2,339)
N/A

>  <Target> (2,339)
Others

>  <Form> (2,339)
Free Base

>  <CAS> (2,339)
1360614-48-7

>  <URL> (2,339)
http://www.selleckchem.com/products/necrosulfonamide.html

$$$$
BAY-61-3606.cdx
csChFnd80/07292114262D

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Syk

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dihydrochloride

>  <CAS> (2,340)
648903-57-5

>  <URL> (2,340)
http://www.selleckchem.com/products/bay-61-3606.html

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RK-33

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N/A

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DNA/RNA Synthesis

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Free Base

>  <CAS> (2,341)
1070773-09-9

>  <URL> (2,341)
http://www.selleckchem.com/products/rk-33.html

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WNK463.cdx
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Others

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Free Base

>  <CAS> (2,342)
2012607-27-9

>  <URL> (2,342)
http://www.selleckchem.com/products/wnk463.html

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N/A

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sulfate

>  <CAS> (2,343)
1223405-08-0

>  <URL> (2,343)
http://www.selleckchem.com/products/loxo-101.html

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CeMMEC13.cdx
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CeMMEC13

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1790895-25-8

>  <URL> (2,344)
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Telomerase

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methyl sulfate

>  <CAS> (2,345)
390362-78-4

>  <URL> (2,345)
http://www.selleckchem.com/products/rhps4-nsc714187.html

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APS-2-79 HCl

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N/A

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MEK

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hydrochloride

>  <CAS> (2,346)
2002381-31-7

>  <URL> (2,346)
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EGFR

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113104-25-9

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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,348)
3282

>  <Formula> (2,348)
C21H30Cl2N2O3

>  <MolWeight> (2,348)
429.3805

>  <Cat> (2,348)
S8324

>  <Name> (2,348)
ZK756326 2HCl

>  <Synonyms> (2,348)
N/A

>  <Target> (2,348)
CXCR

>  <Form> (2,348)
Dihydrochloride

>  <CAS> (2,348)
874911-96-3

>  <URL> (2,348)
http://www.selleckchem.com/products/zk756326.html

$$$$
BMS-911543.cdx
csChFnd80/07292114262D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.8547    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2795    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4878    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9750    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9117    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2117    3.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8423    3.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2992    2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7792    5.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 20 15  1  0  0  0  0
  5 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23  6  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,349)
3283

>  <Formula> (2,349)
C23H28N8O

>  <MolWeight> (2,349)
432.52142

>  <Cat> (2,349)
S7144

>  <Name> (2,349)
BMS-911543

>  <Synonyms> (2,349)
N/A

>  <Target> (2,349)
JAK

>  <Form> (2,349)
Free Base

>  <CAS> (2,349)
1271022-90-2

>  <URL> (2,349)
http://www.selleckchem.com/products/bms-911543.html

$$$$
Deguelin.cdx
csChFnd80/07292114262D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,350)
3285

>  <Formula> (2,350)
C23H22O6

>  <MolWeight> (2,350)
394.41718

>  <Cat> (2,350)
S8132

>  <Name> (2,350)
Deguelin

>  <Synonyms> (2,350)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (2,350)
Akt

>  <Form> (2,350)
Free Base

>  <CAS> (2,350)
522-17-8

>  <URL> (2,350)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/07292114262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,351)
3286

>  <Formula> (2,351)
C4H9NO2

>  <MolWeight> (2,351)
103.11976

>  <Cat> (2,351)
S4700

>  <Name> (2,351)
4-Aminobutyric acid

>  <Synonyms> (2,351)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (2,351)
GABA Receptor

>  <Form> (2,351)
Free Base

>  <CAS> (2,351)
20791

>  <URL> (2,351)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/07292114262D

  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> (2,352)
3287

>  <Formula> (2,352)
C3H7NO2

>  <MolWeight> (2,352)
89.09318

>  <Cat> (2,352)
S4702

>  <Name> (2,352)
Sarcosine

>  <Synonyms> (2,352)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (2,352)
NMDAR

>  <Form> (2,352)
Free Base

>  <CAS> (2,352)
107-97-1

>  <URL> (2,352)
http://www.selleckchem.com/products/sarcosine.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/07292114262D

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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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  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
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 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> (2,353)
3289

>  <Formula> (2,353)
C18H34O2

>  <MolWeight> (2,353)
282.46136

>  <Cat> (2,353)
S4707

>  <Name> (2,353)
Oleic Acid

>  <Synonyms> (2,353)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (2,353)
Others

>  <Form> (2,353)
Free Base

>  <CAS> (2,353)
112-80-1

>  <URL> (2,353)
http://www.selleckchem.com/products/oleic-acid.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/07292114262D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    9.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    4.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
    8.9916    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,354)
3290

>  <Formula> (2,354)
C26H40O5

>  <MolWeight> (2,354)
432.5928

>  <Cat> (2,354)
S4709

>  <Name> (2,354)
Latanoprost

>  <Synonyms> (2,354)
Xalatan, PhXA41, PHXA-41

>  <Target> (2,354)
GPR

>  <Form> (2,354)
Free Base

>  <CAS> (2,354)
130209-82-4

>  <URL> (2,354)
http://www.selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/07292114262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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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    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  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> (2,355)
3291

>  <Formula> (2,355)
C15H14O6

>  <MolWeight> (2,355)
290.26806

>  <Cat> (2,355)
S3974

>  <Name> (2,355)
(+)-Catechin hydrate

>  <Synonyms> (2,355)
N/A

>  <Target> (2,355)
Others

>  <Form> (2,355)
hydrate 

>  <CAS> (2,355)
225937-10-0

>  <URL> (2,355)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/07292114262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0028    5.8834    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,356)
3292

>  <Formula> (2,356)
C18H20ClN5O4S

>  <MolWeight> (2,356)
437.9005

>  <Cat> (2,356)
S7518

>  <Name> (2,356)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (2,356)
N/A

>  <Target> (2,356)
Topoisomerase

>  <Form> (2,356)
hydrochloride

>  <CAS> (2,356)
175519-16-1

>  <URL> (2,356)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/07292114262D

 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
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    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
   12.1244    4.2000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  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
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 14  9  1  0  0  0  0
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 15 16  2  0  0  0  0
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 18 13  1  0  0  0  0
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 19 20  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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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,357)
3293

>  <Formula> (2,357)
C22H15F3N4O2

>  <MolWeight> (2,357)
424.3753096

>  <Cat> (2,357)
S8189

>  <Name> (2,357)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (2,357)
N/A

>  <Target> (2,357)
VEGFR

>  <Form> (2,357)
Free Base

>  <CAS> (2,357)
861875-60-7

>  <URL> (2,357)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
Leukadherin-1.cdx
csChFnd80/07292114262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.4249   16.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  1  0  0  0  0
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C22H15NO4S2

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Leukadherin-1

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N/A

>  <Target> (2,358)
Integrin

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Free Base

>  <CAS> (2,358)
344897-95-6

>  <URL> (2,358)
http://www.selleckchem.com/products/leukadherin-1.html

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CPI-637.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,359)
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>  <Formula> (2,359)
C22H22N6O

>  <MolWeight> (2,359)
386.44968

>  <Cat> (2,359)
S8190

>  <Name> (2,359)
CPI-637

>  <Synonyms> (2,359)
N/A

>  <Target> (2,359)
Epigenetic Reader Domain

>  <Form> (2,359)
Free Base

>  <CAS> (2,359)
1884712-47-3

>  <URL> (2,359)
http://www.selleckchem.com/products/cpi-637.html

$$$$
GGTI 298.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,360)
3296

>  <Formula> (2,360)
C29H34F3N3O5S

>  <MolWeight> (2,360)
593.6575696

>  <Cat> (2,360)
S7466

>  <Name> (2,360)
GGTI 298 TFA salt

>  <Synonyms> (2,360)
N/A

>  <Target> (2,360)
Transferase

>  <Form> (2,360)
trifluoroacetat

>  <CAS> (2,360)
1217457-86-7

>  <URL> (2,360)
http://www.selleckchem.com/products/ggti-298.html

$$$$
Pamapimod.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,361)
3297

>  <Formula> (2,361)
C19H20F2N4O4

>  <MolWeight> (2,361)
406.3833064

>  <Cat> (2,361)
S8125

>  <Name> (2,361)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (2,361)
N/A

>  <Target> (2,361)
p38 MAPK

>  <Form> (2,361)
Free Base

>  <CAS> (2,361)
449811-01-2

>  <URL> (2,361)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,362)
3298

>  <Formula> (2,362)
C15H20O2

>  <MolWeight> (2,362)
232.3181

>  <Cat> (2,362)
S8318

>  <Name> (2,362)
Alantolactone

>  <Synonyms> (2,362)
helenin, helenine, Eupatal

>  <Target> (2,362)
Others

>  <Form> (2,362)
Free Base

>  <CAS> (2,362)
546-43-0

>  <URL> (2,362)
http://www.selleckchem.com/products/alantolactone.html

$$$$
ML390.cdx
csChFnd80/07292114262D

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C21H21F3N2O3

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S8382

>  <Name> (2,363)
ML390

>  <Synonyms> (2,363)
N/A

>  <Target> (2,363)
Dehydrogenase

>  <Form> (2,363)
Free Base

>  <URL> (2,363)
http://www.selleckchem.com/products/ml390.html

$$$$
SKL2001.cdx
csChFnd80/07292114262D

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>  <Formula> (2,364)
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>  <Cat> (2,364)
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>  <Name> (2,364)
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>  <Synonyms> (2,364)
N/A

>  <Target> (2,364)
Wnt/beta-catenin

>  <Form> (2,364)
Free Base

>  <CAS> (2,364)
909089-13-0

>  <URL> (2,364)
http://www.selleckchem.com/products/skl2001.html

$$$$
AS101.cdx
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>  <Mol_ID> (2,365)
3301

>  <Formula> (2,365)
C2H8Cl3NO2Te

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AS101

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>  <Target> (2,365)
Others

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Coordination Co

>  <CAS> (2,365)
106566-58-9

>  <URL> (2,365)
http://www.selleckchem.com/products/as101.html

$$$$
OICR-9429.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,366)
3302

>  <Formula> (2,366)
C29H32F3N5O3

>  <MolWeight> (2,366)
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>  <Cat> (2,366)
S7833

>  <Name> (2,366)
OICR-9429

>  <Synonyms> (2,366)
N/A

>  <Target> (2,366)
Histone Methyltransferase

>  <Form> (2,366)
Free Base

>  <CAS> (2,366)
1801787-56-3

>  <URL> (2,366)
http://www.selleckchem.com/products/oicr-9429.html

$$$$
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CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (2,368)
E3 Ligase

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Free Base

>  <CAS> (2,368)
1313363-54-0

>  <URL> (2,368)
http://www.selleckchem.com/products/nvp-cgm097.html

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BFH772

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VEGFR

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Free Base

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890128-81-1

>  <URL> (2,369)
http://www.selleckchem.com/products/bfh772.html

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CPI 1205, CPI1205

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Histone Methyltransferase

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Free Base

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1621862-70-1

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IGF-1R

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1384426-12-3

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HDAC

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537034-17-6

>  <URL> (2,373)
http://www.selleck.cn/products/bml210-cay10433.html

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BGP-15.cdx
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66611-37-8

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HER2

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937263-43-9

>  <URL> (2,375)
http://www.selleckchem.com/products/arry-380-ont-380.html

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c-Met

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Free Base

>  <CAS> (2,376)
1206799-15-6

>  <URL> (2,376)
http://www.selleckchem.com/products/ly2801653-merestinib.html

$$$$
GDC-0084.cdx
csChFnd80/07292114262D

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PI3K

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1382979-44-3

>  <URL> (2,377)
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$$$$
MX69.cdx
csChFnd80/07292114262D

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>  <Target> (2,378)
Mdm2

>  <Form> (2,378)
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>  <CAS> (2,378)
1005264-47-0

>  <URL> (2,378)
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$$$$
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csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,379)
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C19H31N3O6

>  <MolWeight> (2,379)
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>  <Cat> (2,379)
S7420

>  <Name> (2,379)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (2,379)
Cathepsin B Inhibitor IV

>  <Target> (2,379)
Cysteine Protease

>  <Form> (2,379)
Free Base

>  <CAS> (2,379)
147859-80-1

>  <URL> (2,379)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
NS-398 (NS398).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,380)
3325

>  <Formula> (2,380)
C13H18N2O5S

>  <MolWeight> (2,380)
314.35742

>  <Cat> (2,380)
S8433

>  <Name> (2,380)
NS-398 (NS398)

>  <Synonyms> (2,380)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (2,380)
COX

>  <Form> (2,380)
Free Base

>  <CAS> (2,380)
123653-11-2

>  <URL> (2,380)
http://www.selleckchem.com/products/ns-398-ns398.html

$$$$
ML-7.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,381)
3326

>  <Formula> (2,381)
C15H18ClIN2O2S

>  <MolWeight> (2,381)
452.73809

>  <Cat> (2,381)
S8388

>  <Name> (2,381)
ML-7 HCl

>  <Synonyms> (2,381)
N/A

>  <Target> (2,381)
Others

>  <Form> (2,381)
hydrochloride

>  <CAS> (2,381)
110448-33-4

>  <URL> (2,381)
http://www.selleckchem.com/products/ml-7.html

$$$$
UNC3866.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,382)
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>  <Formula> (2,382)
C43H66N6O8

>  <MolWeight> (2,382)
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>  <Cat> (2,382)
S8359

>  <Name> (2,382)
UNC3866

>  <Synonyms> (2,382)
Free Base

>  <Target> (2,382)
Histone Methyltransferase

>  <Form> (2,382)
Free Base

>  <CAS> (2,382)
1872382-47-2

>  <URL> (2,382)
http://www.selleckchem.com/products/unc3866.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/07292114262D

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828934-41-4

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1228013-15-7

>  <URL> (2,384)
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mTOR

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1429639-50-8

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1345098-78-3

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M  END
>  <Mol_ID> (2,391)
3336

>  <Formula> (2,391)
C17H16N6O3S2

>  <MolWeight> (2,391)
416.47734

>  <Cat> (2,391)
S8334

>  <Name> (2,391)
XMU-MP-1

>  <Synonyms> (2,391)
N/A

>  <Target> (2,391)
Hippo pathway

>  <Form> (2,391)
Free Base

>  <URL> (2,391)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,392)
3337

>  <Formula> (2,392)
C16H18Cl2N4O

>  <MolWeight> (2,392)
353.24632

>  <Cat> (2,392)
S7935

>  <Name> (2,392)
Y-39983 HCl

>  <Synonyms> (2,392)
Y-33075 HCl

>  <Target> (2,392)
ROCK

>  <Form> (2,392)
dihydrochloride

>  <CAS> (2,392)
173897-44-4

>  <URL> (2,392)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/07292114262D

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M  END
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3338

>  <Formula> (2,393)
C10H17NO3

>  <MolWeight> (2,393)
199.24688

>  <Cat> (2,393)
S7724

>  <Name> (2,393)
APR-246 (PRIMA-1MET)

>  <Synonyms> (2,393)
N/A

>  <Target> (2,393)
p53

>  <Form> (2,393)
Free Base

>  <CAS> (2,393)
5291-32-7

>  <URL> (2,393)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,394)
3341

>  <Formula> (2,394)
C21H20N2O3S

>  <MolWeight> (2,394)
380.4601

>  <Cat> (2,394)
S8448

>  <Name> (2,394)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (2,394)
N/A

>  <Target> (2,394)
ROCK

>  <Form> (2,394)
Free Base

>  <CAS> (2,394)
557782-81-7

>  <URL> (2,394)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
NSC12.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,395)
3344

>  <Formula> (2,395)
C24H34F6O3

>  <MolWeight> (2,395)
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>  <Cat> (2,395)
S7940

>  <Name> (2,395)
NSC12

>  <Synonyms> (2,395)
NSC 172285

>  <Target> (2,395)
FGFR

>  <Form> (2,395)
Free Base

>  <CAS> (2,395)
102586-30-1

>  <URL> (2,395)
http://www.selleckchem.com/products/nsc12.html

$$$$
SRT2183.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,396)
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>  <Formula> (2,396)
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>  <Cat> (2,396)
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>  <Name> (2,396)
SRT2183

>  <Synonyms> (2,396)
N/A

>  <Target> (2,396)
Sirtuin

>  <Form> (2,396)
Free Base

>  <CAS> (2,396)
1001908-89-9

>  <URL> (2,396)
http://www.selleckchem.com/products/srt2183.html

$$$$
THZ1.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,397)
3346

>  <Formula> (2,397)
C31H30Cl3N7O2

>  <MolWeight> (2,397)
638.9746

>  <Cat> (2,397)
S7549

>  <Name> (2,397)
THZ1 2HCl

>  <Synonyms> (2,397)
N/A

>  <Target> (2,397)
CDK

>  <Form> (2,397)
dihydrochloride

>  <CAS> (2,397)
1604810-83-4(free base)

>  <URL> (2,397)
http://www.selleckchem.com/products/thz1.html

$$$$
UNC0638.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,398)
3347

>  <Formula> (2,398)
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>  <MolWeight> (2,398)
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>  <Cat> (2,398)
S8071

>  <Name> (2,398)
UNC0638

>  <Synonyms> (2,398)
N/A

>  <Target> (2,398)
Histone Methyltransferase

>  <Form> (2,398)
Free Base

>  <CAS> (2,398)
1255580-76-7

>  <URL> (2,398)
http://www.selleckchem.com/products/unc0638.html

$$$$
GSK2269557.cdx
csChFnd80/07292114262D

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GSK2269557

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Nemiralisib

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PI3K

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Free Base

>  <CAS> (2,399)
1254036-71-9

>  <URL> (2,399)
http://www.selleckchem.com/products/gsk2269557.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,400)
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C10H9NaO4

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S4740

>  <Name> (2,400)
Sodium ferulate

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Ferulic acid sodium salt

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Thrombin

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Sodium salt

>  <CAS> (2,400)
24276-84-4

>  <URL> (2,400)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

$$$$
Monastrol.cdx
csChFnd80/07292114262D

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C14H16N2O3S

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292.35344

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S8439

>  <Name> (2,401)
Monastrol

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N/A

>  <Target> (2,401)
Kinesin

>  <Form> (2,401)
Free Base

>  <CAS> (2,401)
329689-23-8

>  <URL> (2,401)
http://www.selleckchem.com/products/monastrol.html

$$$$
LY3039478.cdx
csChFnd80/07292114262D

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3351

>  <Formula> (2,402)
C22H23F3N4O4

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>  <Cat> (2,402)
S7169

>  <Name> (2,402)
LY3039478

>  <Synonyms> (2,402)
N/A

>  <Target> (2,402)
Gamma-secretase

>  <Form> (2,402)
Free Base

>  <CAS> (2,402)
1421438-81-4

>  <URL> (2,402)
http://www.selleckchem.com/products/ly3039478.html

$$$$
S4741 Danshensu.cdx
csChFnd80/07292114262D

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3352

>  <Formula> (2,403)
C9H10O5

>  <MolWeight> (2,403)
198.1727

>  <Cat> (2,403)
S4741

>  <Name> (2,403)
Danshensu

>  <Synonyms> (2,403)
Salvianic acid A

>  <Target> (2,403)
P450

>  <Form> (2,403)
Free Base

>  <CAS> (2,403)
76822-21-4

>  <URL> (2,403)
http://www.selleckchem.com/products/danshensu.html

$$$$
EPZ020411.cdx
csChFnd80/07292114262D

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3353

>  <Formula> (2,404)
C25H40Cl2N4O3

>  <MolWeight> (2,404)
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>  <Cat> (2,404)
S7820

>  <Name> (2,404)
EPZ020411 2HCl

>  <Synonyms> (2,404)
N/A

>  <Target> (2,404)
Histone Methyltransferase

>  <Form> (2,404)
dihydrochloride

>  <CAS> (2,404)
1700663-41-7(free base)

>  <URL> (2,404)
http://www.selleckchem.com/products/epz020411.html

$$$$
Capsazepine.cdx
csChFnd80/07292114262D

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1265965-22-7

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1346547-00-9

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M  END
>  <Mol_ID> (2,409)
3359

>  <Formula> (2,409)
C10H17Cl2N3

>  <MolWeight> (2,409)
250.16808

>  <Cat> (2,409)
S8337

>  <Name> (2,409)
1400W 2HCl

>  <Synonyms> (2,409)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (2,409)
Others

>  <Form> (2,409)
dihydrochloride

>  <CAS> (2,409)
214358-33-5

>  <URL> (2,409)
http://www.selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,410)
3360

>  <Formula> (2,410)
C27H25ClN6

>  <MolWeight> (2,410)
468.9806

>  <Cat> (2,410)
S8339

>  <Name> (2,410)
Miransertib (ARQ 092)HCl

>  <Synonyms> (2,410)
Miransertib

>  <Target> (2,410)
Akt

>  <Form> (2,410)
hydrochloride

>  <CAS> (2,410)
1313883-00-9

>  <URL> (2,410)
http://www.selleckchem.com/products/arq-092.html

$$$$

csChFnd80/07292114262D

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A    1
No structure
M  END
>  <Mol_ID> (2,411)
3361

>  <Formula> (2,411)
R

>  <Cat> (2,411)
S2305

>  <Name> (2,411)
Grape Seed Extract

>  <Synonyms> (2,411)
N/A

>  <Target> (2,411)
Others

>  <CAS> (2,411)
84929-27-1

>  <URL> (2,411)
http://www.selleckchem.com/products/Grape-Seed-Extract.html

$$$$
KRIBB11.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,412)
3363

>  <Formula> (2,412)
C13H12N6O2

>  <MolWeight> (2,412)
284.27338

>  <Cat> (2,412)
S8402

>  <Name> (2,412)
KRIBB11

>  <Synonyms> (2,412)
N/A

>  <Target> (2,412)
HSP (e.g. HSP90)

>  <Form> (2,412)
Free Base

>  <CAS> (2,412)
342639-96-7

>  <URL> (2,412)
http://www.selleckchem.com/products/kribb11.html

$$$$
BP-1-102.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,413)
3364

>  <Formula> (2,413)
C29H27F5N2O6S

>  <MolWeight> (2,413)
626.591496

>  <Cat> (2,413)
S7769

>  <Name> (2,413)
BP-1-102

>  <Synonyms> (2,413)
N/A

>  <Target> (2,413)
STAT

>  <Form> (2,413)
Free Base

>  <CAS> (2,413)
1334493-07-0

>  <URL> (2,413)
http://www.selleckchem.com/products/bp-1-102.html

$$$$
OTS514.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,414)
3365

>  <Formula> (2,414)
C21H21ClN2O2S

>  <MolWeight> (2,414)
400.92164

>  <Cat> (2,414)
S7652

>  <Name> (2,414)
OTS514 hydrochloride

>  <Synonyms> (2,414)
N/A

>  <Target> (2,414)
TOPK

>  <Form> (2,414)
hydrochloride

>  <CAS> (2,414)
1338540-63-8(free base)

>  <URL> (2,414)
http://www.selleckchem.com/products/ots514.html

$$$$
Importazole.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,415)
3367

>  <Formula> (2,415)
C20H22N4

>  <MolWeight> (2,415)
318.41548

>  <Cat> (2,415)
S8446

>  <Name> (2,415)
Importazole

>  <Synonyms> (2,415)
N/A

>  <Target> (2,415)
Others

>  <Form> (2,415)
Free Base

>  <CAS> (2,415)
662163-81-7

>  <URL> (2,415)
http://www.selleckchem.com/products/importazole.html

$$$$
RRx-001.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,416)
3369

>  <Formula> (2,416)
C5H6BrN3O5

>  <MolWeight> (2,416)
268.02224

>  <Cat> (2,416)
S8405

>  <Name> (2,416)
RRx-001

>  <Synonyms> (2,416)
N/A

>  <Target> (2,416)
Dehydrogenase

>  <Form> (2,416)
Free Base

>  <CAS> (2,416)
925206-65-1

>  <URL> (2,416)
http://www.selleckchem.com/products/rrx-001.html

$$$$
PNU-74654.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,417)
3370

>  <Formula> (2,417)
C19H16N2O3

>  <MolWeight> (2,417)
320.34194

>  <Cat> (2,417)
S8429

>  <Name> (2,417)
PNU-74654

>  <Synonyms> (2,417)
N/A

>  <Target> (2,417)
Wnt/beta-catenin

>  <Form> (2,417)
Free Base

>  <CAS> (2,417)
113906-27-7

>  <URL> (2,417)
http://www.selleckchem.com/products/pnu-74654.html

$$$$
S8275-eFT-508.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,418)
3371

>  <Formula> (2,418)
C17H20N6O2

>  <MolWeight> (2,418)
340.3797

>  <Cat> (2,418)
S8275

>  <Name> (2,418)
eFT-508 (eFT508)

>  <Synonyms> (2,418)
N/A

>  <Target> (2,418)
MNK

>  <Form> (2,418)
Free Base

>  <CAS> (2,418)
1849590-01-7

>  <URL> (2,418)
http://www.selleckchem.com/products/eft-508.html

$$$$
SH5-07 (SH-5-07).cdx
csChFnd80/07292114262D

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STAT

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1456632-41-9

>  <URL> (2,419)
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Raf

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Free Base

>  <CAS> (2,420)
1163719-56-9

>  <URL> (2,420)
http://www.selleckchem.com/products/cct196969.html

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CXCR

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>  <CAS> (2,421)
185991-07-5, 185991-24-6 (free base)

>  <URL> (2,421)
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LY2857785

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N/A

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CDK

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300817-68-9

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383150-41-2

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1370256-78-2

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Kinesin

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TM

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Sirtuin

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1429749-41-6

>  <URL> (2,428)
http://www.selleckchem.com/products/thiomyristoyl.html

$$$$
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1448232-80-1

>  <URL> (2,429)
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M  END
>  <Mol_ID> (2,430)
3384

>  <Formula> (2,430)
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>  <MolWeight> (2,430)
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>  <Name> (2,430)
LXR-623 (WAY-252623)

>  <Synonyms> (2,430)
N/A

>  <Target> (2,430)
Liver X Receptor

>  <Form> (2,430)
Free Base

>  <CAS> (2,430)
875787-07-8

>  <URL> (2,430)
http://www.selleckchem.com/products/lxr-623-way-252623.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,431)
3386

>  <Formula> (2,431)
C25H23ClN6O3

>  <MolWeight> (2,431)
490.94152

>  <Cat> (2,431)
S8166

>  <Name> (2,431)
ONO-4059 (GS-4059) hydrochloride

>  <Synonyms> (2,431)
N/A

>  <Target> (2,431)
BTK

>  <Form> (2,431)
hydrochloride

>  <CAS> (2,431)
1439901-97-9

>  <URL> (2,431)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

$$$$
Salermide.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,432)
3387

>  <Formula> (2,432)
C26H22N2O2

>  <MolWeight> (2,432)
394.46508

>  <Cat> (2,432)
S8460

>  <Name> (2,432)
Salermide

>  <Synonyms> (2,432)
N/A

>  <Target> (2,432)
Sirtuin

>  <Form> (2,432)
Free Base

>  <CAS> (2,432)
1105698-15-4

>  <URL> (2,432)
http://www.selleckchem.com/products/salermide.html

$$$$
CP21R7 (CP21).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,433)
3388

>  <Formula> (2,433)
C19H15N3O2

>  <MolWeight> (2,433)
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>  <Cat> (2,433)
S7954

>  <Name> (2,433)
CP21R7 (CP21)

>  <Synonyms> (2,433)
N/A

>  <Target> (2,433)
Wnt/beta-catenin

>  <Form> (2,433)
Free Base

>  <CAS> (2,433)
125314-13-8

>  <URL> (2,433)
http://www.selleckchem.com/products/cp21r7-cp21.html

$$$$
YC-1.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,434)
3389

>  <Formula> (2,434)
C19H16N2O2

>  <MolWeight> (2,434)
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>  <Cat> (2,434)
S7958

>  <Name> (2,434)
Lificiguat(YC-1)

>  <Synonyms> (2,434)
N/A

>  <Target> (2,434)
HIF

>  <Form> (2,434)
Free Base

>  <CAS> (2,434)
170632-47-0

>  <URL> (2,434)
http://www.selleckchem.com/products/lificiguat-yc-1.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/07292114262D

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Immunology & Inflammation related

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73069-13-3
73069-13-3

>  <URL> (2,435)
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ABBV-075 (Mivebresib)

>  <Synonyms> (2,436)
N/A

>  <Target> (2,436)
Epigenetic Reader Domain

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Free Base

>  <CAS> (2,436)
1445993-26-9

>  <URL> (2,436)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

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Citarinostat (ACY-241)

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HDAC-IN-2

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HDAC

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Free Base

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1316215-12-9

>  <URL> (2,437)
http://www.selleckchem.com/products/citarinostat-acy-241.html

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PARP

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1140964-99-3

>  <URL> (2,438)
http://www.selleckchem.com/products/e7449.html

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1187990-87-9
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C26H31ClN6O2

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S7824

>  <Name> (2,443)
Nazartinib (EGF816, NVS-816)

>  <Synonyms> (2,443)
N/A

>  <Target> (2,443)
EGFR

>  <Form> (2,443)
Free Base

>  <CAS> (2,443)
1508250-71-2

>  <URL> (2,443)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

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B02.cdx
csChFnd80/07292114262D

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>  <Formula> (2,444)
C22H17N3O

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S8434

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B02

>  <Synonyms> (2,444)
N/A

>  <Target> (2,444)
DNA/RNA Synthesis

>  <Form> (2,444)
Free Base

>  <CAS> (2,444)
1290541-46-6

>  <URL> (2,444)
http://www.selleckchem.com/products/b02.html

$$$$
OTS964.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,445)
3402

>  <Formula> (2,445)
C23H26Cl2N2O2S

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465.43574

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S7648

>  <Name> (2,445)
OTS964

>  <Synonyms> (2,445)
N/A

>  <Target> (2,445)
Others

>  <Form> (2,445)
dihydrochloride

>  <CAS> (2,445)
1338545-07-5(HCl salt)

>  <URL> (2,445)
http://www.selleckchem.com/products/ots964.html

$$$$
PD-166866.cdx
csChFnd80/07292114262D

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C20H24N6O3

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>  <Cat> (2,446)
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>  <Name> (2,446)
PD-166866

>  <Synonyms> (2,446)
N/A

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FGFR

>  <Form> (2,446)
Free Base

>  <CAS> (2,446)
192705-79-6

>  <URL> (2,446)
http://www.selleckchem.com/products/pd-166866.html

$$$$
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c-Myc

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>  <CAS> (2,447)
413611-93-5

>  <URL> (2,447)
http://www.selleckchem.com/products/10074-g5.html

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FGFR

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>  <CAS> (2,448)
1707289-21-1

>  <URL> (2,448)
http://www.selleckchem.com/products/blu-554.html

$$$$
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Wnt/beta-catenin

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Free Base

>  <CAS> (2,449)
664969-54-4

>  <URL> (2,449)
http://www.selleckchem.com/products/lf3.html

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1262417-51-5

>  <URL> (2,450)
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1910124-24-1

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SRT3025 HCl

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N/A

>  <Target> (2,455)
Sirtuin activator

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hydrochloride

>  <CAS> (2,455)
2070015-26-6

>  <URL> (2,455)
http://www.selleckchem.com/products/srt3025.html

$$$$
EED226.cdx
csChFnd80/07292114262D

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C17H15N5O3S

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369.3977

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S8496

>  <Name> (2,456)
EED226

>  <Synonyms> (2,456)
N/A

>  <Target> (2,456)
Epigenetic Reader Domain

>  <Form> (2,456)
Free Base

>  <CAS> (2,456)
2083627-02-3

>  <URL> (2,456)
http://www.selleckchem.com/products/eed226.html

$$$$
PRT-060318 (PRT318).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,457)
3415

>  <Formula> (2,457)
C18H26Cl2N6O

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S7738

>  <Name> (2,457)
PRT-060318 (PRT318)

>  <Synonyms> (2,457)
PRT318

>  <Target> (2,457)
Syk

>  <Form> (2,457)
hydrochloride salt

>  <CAS> (2,457)
1194961-19-7 (free base)

>  <URL> (2,457)
http://www.selleckchem.com/products/prt-060318-prt318-3hcl.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,458)
3416

>  <Formula> (2,458)
C28H41Cl3N6O2

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>  <Cat> (2,458)
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>  <Name> (2,458)
BIX 01294

>  <Synonyms> (2,458)
N/A

>  <Target> (2,458)
Histone Methyltransferase

>  <Form> (2,458)
trihydrochloride

>  <CAS> (2,458)
1392399-03-9

>  <URL> (2,458)
http://www.selleckchem.com/products/bix-01294.html

$$$$
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csChFnd80/07292114262D

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1943733-16-1

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106362-34-9

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cIAP, XIAP,  cIAP2

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free base

>  <CAS> (2,466)
1258392-53-8

>  <URL> (2,466)
http://www.selleckchem.com/products/azd5582.html

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DNA-PK

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free base

>  <CAS> (2,468)
1879887-96-3

>  <URL> (2,468)
http://www.selleckchem.com/products/lturm34.html

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>  <Formula> (2,469)
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>  <Form> (2,469)
free base

>  <CAS> (2,469)
1286770-55-5

>  <URL> (2,469)
http://www.selleckchem.com/products/verubecestat.html

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>  <Formula> (2,470)
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>  <Name> (2,470)
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S7983
A-196

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N/A

>  <Target> (2,470)
SUV420H1,SUV420H2

>  <Form> (2,470)
free base

>  <CAS> (2,470)
1982372-88-2

>  <URL> (2,470)
http://www.selleckchem.com/products/a-196.html

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AD80.cdx
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>  <Target> (2,471)
Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

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free base

>  <CAS> (2,471)
1384071-99-1

>  <URL> (2,471)
http://www.selleckchem.com/products/ad80.html

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SGC2085.cdx
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>  <Cat> (2,472)
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CARM1

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free base

>  <CAS> (2,472)
1821908-48-8

>  <URL> (2,472)
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>  <Mol_ID> (2,473)
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>  <Formula> (2,473)
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>  <MolWeight> (2,473)
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>  <Cat> (2,473)
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>  <Name> (2,473)
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>  <Synonyms> (2,473)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (2,473)
PD-1

>  <CAS> (2,473)
1353563-85-5

>  <URL> (2,473)
http://www.selleckchem.com/products/aunp-12.html

$$$$
RXDX-106 (CEP-40783).cdx
csChFnd80/07292114262D

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>  <Formula> (2,474)
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>  <MolWeight> (2,474)
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>  <Cat> (2,474)
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>  <Name> (2,474)
RXDX-106 (CEP-40783)

>  <Synonyms> (2,474)
N/A

>  <Target> (2,474)
Axl,c-Met,Tyro3,MER,Tyro3,VEGFR2

>  <Form> (2,474)
free base

>  <CAS> (2,474)
1437321-24-8

>  <URL> (2,474)
http://www.selleckchem.com/products/rxdx-106-cep-40783.html

$$$$
GDC-0326.cdx
csChFnd80/07292114262D

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free base

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1282514-88-8

>  <URL> (2,475)
http://www.selleckchem.com/products/gdc-0326.html#s_ref

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TMP195.cdx
csChFnd80/07292114262D

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>  <Target> (2,476)
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>  <Form> (2,476)
free base

>  <CAS> (2,476)
1314891-22-9

>  <URL> (2,476)
http://www.selleckchem.com/products/tmp195.html

$$$$
MSC2530818.cdx
csChFnd80/07292114262D

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>  <Name> (2,477)
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>  <Synonyms> (2,477)
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>  <Target> (2,477)
CDK8

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free base

>  <CAS> (2,477)
1883423-59-3

>  <URL> (2,477)
http://www.selleckchem.com/products/msc2530818.html

$$$$
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csChFnd80/07292114262D

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>  <Target> (2,478)
DDR2,EPHA3,Axl,Mer,FLT4,KDR,NTRK1,FLT1,etc

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free base

>  <CAS> (2,478)
1123837-84-2

>  <URL> (2,478)
http://www.selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
Tirofiban Hydrochloride.cdx
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>  <Mol_ID> (2,479)
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>  <Formula> (2,479)
C22H39ClN2O6S

>  <MolWeight> (2,479)
495.07286

>  <Cat> (2,479)
S8594

>  <Name> (2,479)
Tirofiban Hydrochloride

>  <Synonyms> (2,479)
MK-383 Hydrochloride

>  <Target> (2,479)
GPIIb/IIIa

>  <Form> (2,479)
hydrochloride hydrate

>  <CAS> (2,479)
150915-40-5

>  <URL> (2,479)
http://www.selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
3BDO.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,480)
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>  <Formula> (2,480)
C18H17NO5

>  <MolWeight> (2,480)
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>  <Cat> (2,480)
S8317

>  <Name> (2,480)
3BDO

>  <Synonyms> (2,480)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (2,480)
FKBP1A

>  <Form> (2,480)
free base

>  <CAS> (2,480)
890405-51-3

>  <URL> (2,480)
http://www.selleckchem.com/products/3bdo.html

$$$$
TPX-0005.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,481)
3447

>  <Formula> (2,481)
C18H18FN5O2

>  <MolWeight> (2,481)
355.3662232

>  <Cat> (2,481)
S8583

>  <Name> (2,481)
TPX-0005

>  <Synonyms> (2,481)
N/A

>  <Target> (2,481)
 ALK,ALK(L1196M),ALK(G1202R),Src 

>  <Form> (2,481)
free base

>  <CAS> (2,481)
no

>  <URL> (2,481)
http://www.selleckchem.com/products/tpx-0005.html

$$$$
Amcasertib (BBI503).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,482)
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>  <Formula> (2,482)
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>  <MolWeight> (2,482)
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>  <Cat> (2,482)
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>  <Name> (2,482)
Amcasertib (BBI503)

>  <Synonyms> (2,482)
N/A

>  <Target> (2,482)
Nanog

>  <Form> (2,482)
free base

>  <CAS> (2,482)
1129403-56-0

>  <URL> (2,482)
http://www.selleckchem.com/products/amcasertib-bbi503.html

$$$$
SF2523.cdx
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PI3K¦Ã

>  <CAS> (2,484)
1693758-51-8

>  <URL> (2,484)
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Syk,FLT3,ZAP-70,JAK3,VEGFR2

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hydrochloride 

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1952251-28-3

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1227962-62-0

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N/A

>  <Target> (2,488)
integrin ¦Á5¦Â1,¦Áv¦Â3

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free base

>  <CAS> (2,488)
262438-43-7

>  <URL> (2,488)
http://www.selleckchem.com/products/atn-161.html

$$$$
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Autophagy

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1391426-24-6

>  <URL> (2,489)
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>  <Formula> (2,490)
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free base

>  <CAS> (2,490)
1426138-42-2

>  <URL> (2,490)
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hSGLT2

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1201913-82-7

>  <URL> (2,491)
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GSK'872 (GSK2399872A)

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N/A

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RIP3K

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Free base

>  <CAS> (2,492)
1346546-69-7

>  <URL> (2,492)
http://www.selleckchem.com/products/GSK872-GSK2399872A.html

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TAK-117 (INK-1117,MLN-1117 ).cdx
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C19H17N5O3

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Serabelisib (INK-1117,MLN-1117,TAK-117)

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N/A

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PI3K¦Á 

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Free base

>  <CAS> (2,493)
1268454-23-4

>  <URL> (2,493)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

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Sodium dichloroacetate(DCA).cdx
csChFnd80/07292114262D

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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> (2,494)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
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csChFnd80/07292114262D

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>  <Formula> (2,495)
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>  <Cat> (2,495)
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>  <Name> (2,495)
Belizatinib (TSR-011)

>  <Synonyms> (2,495)
N/A

>  <Target> (2,495)
ALK,TRK

>  <Form> (2,495)
free base

>  <CAS> (2,495)
1357920-84-3

>  <URL> (2,495)
http://www.selleckchem.com/products/tsr-011-belizatinib.html

$$$$
HJC0152.cdx
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>  <Formula> (2,496)
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>  <Cat> (2,496)
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>  <Name> (2,496)
HJC0152

>  <Synonyms> (2,496)
N/A

>  <Target> (2,496)
STAT3

>  <Form> (2,496)
hydrochloride

>  <CAS> (2,496)
1420290-99-8

>  <URL> (2,496)
http://www.selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,497)
3468

>  <Formula> (2,497)
C14H11ClN6O3

>  <MolWeight> (2,497)
346.72854

>  <Cat> (2,497)
S8596

>  <Name> (2,497)
Autophinib

>  <Synonyms> (2,497)
N/A

>  <Target> (2,497)
autophagy

>  <Form> (2,497)
free base

>  <CAS> (2,497)
1644443-47-9

>  <URL> (2,497)
http://www.selleckchem.com/products/autophinib.html

$$$$
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>  <Mol_ID> (2,498)
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>  <Formula> (2,498)
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>  <MolWeight> (2,498)
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>  <Cat> (2,498)
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>  <Name> (2,498)
LW 6

>  <Synonyms> (2,498)
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>  <Target> (2,498)
HIF-1¦Á

>  <Form> (2,498)
free base

>  <CAS> (2,498)
934593-90-5

>  <URL> (2,498)
http://www.selleckchem.com/products/lw-6.html

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>  <Target> (2,499)
FGFR1,FGFR2,FGFR3,CSF1R,FGFR4

>  <Form> (2,499)
free base

>  <CAS> (2,499)
1802929-43-6

>  <URL> (2,499)
http://www.selleckchem.com/products/prn1371.html

$$$$
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>  <Name> (2,500)
Vorasidenib (AG-881)

>  <Synonyms> (2,500)
N/A

>  <Target> (2,500)
IDH1,IDH2 

>  <Form> (2,500)
free base

>  <CAS> (2,500)
1644545-52-7

>  <URL> (2,500)
http://www.selleckchem.com/products/ag-881.html

$$$$

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>  <Formula> (2,501)
C22H25FN6O4S

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>  <Cat> (2,501)
S2002

>  <Name> (2,501)
CZC-25146

>  <Synonyms> (2,501)
N/A

>  <Target> (2,501)
LRRK2

>  <Form> (2,501)
Free Base

>  <CAS> (2,501)
1191911-26-8

>  <URL> (2,501)
http://www.selleck.cn/products/czc-25146.html

$$$$
S 38093.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,502)
3474

>  <Formula> (2,502)
C17H24N2O2

>  <MolWeight> (2,502)
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>  <Cat> (2,502)
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>  <Name> (2,502)
S 38093

>  <Synonyms> (2,502)
N/A

>  <Target> (2,502)
human H3 receptor,mouse H3 receptor,rat H3 r

>  <Form> (2,502)
free base

>  <CAS> (2,502)
862896-30-8

>  <URL> (2,502)
http://www.selleckchem.com/products/S-38093.html

$$$$
Gilteritinib (ASP2215).cdx
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>  <Formula> (2,503)
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>  <MolWeight> (2,503)
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>  <Cat> (2,503)
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>  <Name> (2,503)
Gilteritinib (ASP2215)

>  <Synonyms> (2,503)
N/A

>  <Target> (2,503)
FLT3,Axl 

>  <Form> (2,503)
free base

>  <CAS> (2,503)
1254053-43-4

>  <URL> (2,503)
http://www.selleckchem.com/products/gilteritinib-asp2215.html

$$$$
NCT-503.cdx
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>  <Mol_ID> (2,508)
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>  <Formula> (2,508)
C24H27N3O2

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>  <Name> (2,508)
R-IMPP

>  <Synonyms> (2,508)
N/A

>  <Target> (2,508)
PCSK9 

>  <Form> (2,508)
free base

>  <CAS> (2,508)
no cas

>  <URL> (2,508)
http://www.selleckchem.com/products/r-impp.html

$$$$
ROC-325.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,509)
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>  <Formula> (2,509)
C28H27ClN4OS

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503.05818

>  <Cat> (2,509)
S8527

>  <Name> (2,509)
ROC-325

>  <Synonyms> (2,509)
N/A

>  <Target> (2,509)
Autophagy

>  <Form> (2,509)
free base

>  <CAS> (2,509)
1859141-26-6

>  <URL> (2,509)
http://www.selleckchem.com/products/roc-325.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,510)
3484

>  <Formula> (2,510)
C20H14ClN3O2

>  <MolWeight> (2,510)
363.79706

>  <Cat> (2,510)
S8632

>  <Name> (2,510)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (2,510)
N/A

>  <Target> (2,510)
Chk2

>  <Form> (2,510)
free base

>  <CAS> (2,510)
516480-79-8

>  <URL> (2,510)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
LY3214996.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,511)
3485

>  <Formula> (2,511)
C22H27N7O2S

>  <MolWeight> (2,511)
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>  <Cat> (2,511)
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>  <Name> (2,511)
LY3214996

>  <Synonyms> (2,511)
N/A

>  <Target> (2,511)
ERK1,ERK2

>  <Form> (2,511)
free base

>  <CAS> (2,511)
1951483-29-6

>  <URL> (2,511)
http://www.selleckchem.com/products/ly3214996.html

$$$$
CPI-444.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,512)
3488

>  <Formula> (2,512)
C16H12FN5O

>  <MolWeight> (2,512)
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>  <Cat> (2,512)
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>  <Name> (2,512)
A2AR antagonist 1

>  <Synonyms> (2,512)
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>  <Target> (2,512)
A2AR,A1R

>  <Form> (2,512)
free base

>  <CAS> (2,512)
443103-97-7

>  <URL> (2,512)
http://www.selleckchem.com/products/a2ar-antagonist-1.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/07292114262D

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 10  2  1  0  0  0  0
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  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 11  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,513)
3490

>  <Formula> (2,513)
C20H18N4O2S2

>  <MolWeight> (2,513)
410.51252

>  <Cat> (2,513)
S8588

>  <Name> (2,513)
ACSS2 inhibitor

>  <Synonyms> (2,513)
N/A

>  <Target> (2,513)
ACSS2

>  <Form> (2,513)
free base

>  <CAS> (2,513)
508186-14-9

>  <URL> (2,513)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
PF-06409577.cdx
csChFnd80/07292114262D

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 24  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,514)
3492

>  <Formula> (2,514)
C19H16ClNO3

>  <MolWeight> (2,514)
341.78824

>  <Cat> (2,514)
S8335

>  <Name> (2,514)
PF-06409577

>  <Synonyms> (2,514)
N/A

>  <Target> (2,514)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (2,514)
free base

>  <CAS> (2,514)
1467057-23-3

>  <URL> (2,514)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
CCG-203971.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,515)
3493

>  <Formula> (2,515)
C23H21ClN2O3

>  <MolWeight> (2,515)
408.87744

>  <Cat> (2,515)
S8469

>  <Name> (2,515)
CCG-203971

>  <Synonyms> (2,515)
N/A

>  <Target> (2,515)
SRE.L

>  <Form> (2,515)
free base

>  <CAS> (2,515)
1443437-74-8

>  <URL> (2,515)
http://www.selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,516)
3494

>  <Formula> (2,516)
C14H21NO3S

>  <MolWeight> (2,516)
283.38644

>  <Cat> (2,516)
S8640

>  <Name> (2,516)
Reparixin (Repertaxin)

>  <Synonyms> (2,516)
N/A

>  <Target> (2,516)
CXCR1,CXCR2,CXCL8

>  <Form> (2,516)
free base

>  <CAS> (2,516)
266359-83-5

>  <URL> (2,516)
http://www.selleckchem.com/products/reparixin-repertaxin.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,517)
3495

>  <Formula> (2,517)
C18H19NO2S2

>  <MolWeight> (2,517)
345.47896

>  <Cat> (2,517)
S8616

>  <Name> (2,517)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (2,517)
N/A

>  <Target> (2,517)
PKM2

>  <Form> (2,517)
free base

>  <CAS> (2,517)
94164-88-2

>  <URL> (2,517)
http://www.selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
S3667 Imipenem.cdx
csChFnd80/07292114262D

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  6 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (2,518)
3498

>  <Formula> (2,518)
C12H19N3O5S

>  <MolWeight> (2,518)
317.36136

>  <Cat> (2,518)
S3667

>  <Name> (2,518)
Imipenem

>  <Synonyms> (2,518)
N/A

>  <Target> (2,518)
AmpC ¦Â-lactamase

>  <Form> (2,518)
hydrate

>  <CAS> (2,518)
74431-23-5

>  <URL> (2,518)
http://www.selleckchem.com/products/imipenem.html

$$$$
MKC-3946.cdx
csChFnd80/07292114262D

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  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,519)
3499

>  <Formula> (2,519)
C21H20N2O3S

>  <MolWeight> (2,519)
380.4601

>  <Cat> (2,519)
S8286

>  <Name> (2,519)
MKC-3946

>  <Synonyms> (2,519)
N/A

>  <Target> (2,519)
IRE1¦Á endoribonuclease

>  <Form> (2,519)
free base

>  <CAS> (2,519)
1093119-54-0

>  <URL> (2,519)
http://www.selleckchem.com/products/mkc-3946.html

$$$$
S3649 Ceftazidime.cdx
csChFnd80/07292114262D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 31 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,520)
3500

>  <Formula> (2,520)
C22H22N6O7S2

>  <MolWeight> (2,520)
546.57608

>  <Cat> (2,520)
S3649

>  <Name> (2,520)
Ceftazidime

>  <Synonyms> (2,520)
N/A

>  <Target> (2,520)
Antifection

>  <Form> (2,520)
inner salt

>  <CAS> (2,520)
72558-82-8

>  <URL> (2,520)
http://www.selleckchem.com/products/ceftazidime.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,521)
3501

>  <Formula> (2,521)
C19H23Cl2N5O2

>  <MolWeight> (2,521)
424.32422

>  <Cat> (2,521)
S3662

>  <Name> (2,521)
Pirenzepine dihydrochloride

>  <Synonyms> (2,521)
N/A

>  <Target> (2,521)
AChR

>  <Form> (2,521)
dihydrochloride

>  <CAS> (2,521)
29868-97-1

>  <URL> (2,521)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

$$$$
S3669 Carmustine.cdx
csChFnd80/07292114262D

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  1  2  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,522)
3502

>  <Formula> (2,522)
C5H9Cl2N3O2

>  <MolWeight> (2,522)
214.04986

>  <Cat> (2,522)
S3669

>  <Name> (2,522)
Carmustine

>  <Synonyms> (2,522)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (2,522)
Others

>  <Form> (2,522)
free base

>  <CAS> (2,522)
154-93-8

>  <URL> (2,522)
http://www.selleckchem.com/products/carmustine.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/07292114262D

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    2.2983    2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8773    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0921    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,523)
3505

>  <Formula> (2,523)
C12H8ClI

>  <MolWeight> (2,523)
314.54939

>  <Cat> (2,523)
S8639

>  <Name> (2,523)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (2,523)
N/A

>  <Target> (2,523)
NADPH oxidase

>  <Form> (2,523)
chloride

>  <CAS> (2,523)
4673-26-1

>  <URL> (2,523)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
LYN-1604.cdx
csChFnd80/07292114262D

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 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,524)
3506

>  <Formula> (2,524)
C33H45Cl4N3O2

>  <MolWeight> (2,524)
657.5413

>  <Cat> (2,524)
S8597

>  <Name> (2,524)
LYN-1604

>  <Synonyms> (2,524)
N/A

>  <Target> (2,524)
ULK1

>  <Form> (2,524)
dihydrochloride

>  <CAS> (2,524)
2088939-99-3(free base)

>  <URL> (2,524)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,525)
3507

>  <Formula> (2,525)
C24H25FN6O2

>  <MolWeight> (2,525)
448.4927032

>  <Cat> (2,525)
S8644

>  <Name> (2,525)
GNF-6231

>  <Synonyms> (2,525)
N/A

>  <Target> (2,525)
Porcupine

>  <Form> (2,525)
free base

>  <CAS> (2,525)
1243245-18-2

>  <URL> (2,525)
http://www.selleckchem.com/products/gnf-6231.html

$$$$
ACY-738.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,526)
3508

>  <Formula> (2,526)
C14H14N4O2

>  <MolWeight> (2,526)
270.28656

>  <Cat> (2,526)
S8648

>  <Name> (2,526)
ACY-738

>  <Synonyms> (2,526)
N/A

>  <Target> (2,526)
HDAC6

>  <Form> (2,526)
free base

>  <CAS> (2,526)
1375465-91-0

>  <URL> (2,526)
http://www.selleckchem.com/products/acy-738.html

$$$$
S3715 Boldenone Undecylenate.cdx
csChFnd80/07292114262D

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androgen receptor

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13103-34-9

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COTI-2

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p53 mutants

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1039455-84-9

>  <URL> (2,528)
http://www.selleckchem.com/products/coti-2.html

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77337-73-6

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>  <URL> (2,530)
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>  <Mol_ID> (2,532)
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>  <Formula> (2,532)
C24H32N6O3

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>  <Cat> (2,532)
S8664

>  <Name> (2,532)
GSK3326595 (EPZ015938)

>  <Synonyms> (2,532)
N/A

>  <Target> (2,532)
PRMT5

>  <Form> (2,532)
free base

>  <CAS> (2,532)
1616392-22-3

>  <URL> (2,532)
http://www.selleckchem.com/products/gsk3326595-epz015938.html

$$$$
S3614 Lupeol.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,533)
3521

>  <Formula> (2,533)
C30H50O

>  <MolWeight> (2,533)
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>  <Cat> (2,533)
S3614

>  <Name> (2,533)
Lupeol

>  <Synonyms> (2,533)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (2,533)
Others

>  <Form> (2,533)
free base

>  <CAS> (2,533)
545-47-1

>  <URL> (2,533)
http://www.selleckchem.com/products/lupeol.html

$$$$
Adenosine Dialdehyde (ADOX).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,534)
3522

>  <Formula> (2,534)
C10H11N5O4

>  <MolWeight> (2,534)
265.22544

>  <Cat> (2,534)
S8608

>  <Name> (2,534)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (2,534)
N/A

>  <Target> (2,534)
AdoHcy hydrolase

>  <Form> (2,534)
free base

>  <CAS> (2,534)
34240-05-6

>  <URL> (2,534)
http://www.selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
iCRT3.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,535)
3523

>  <Formula> (2,535)
C23H26N2O2S

>  <MolWeight> (2,535)
394.52974

>  <Cat> (2,535)
S8647

>  <Name> (2,535)
iCRT3

>  <Synonyms> (2,535)
N/A

>  <Target> (2,535)
Wnt/¦Â-catenin

>  <Form> (2,535)
free base

>  <CAS> (2,535)
901751-47-1

>  <URL> (2,535)
http://www.selleckchem.com/products/icrt3.html

$$$$
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csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,540)
3533

>  <Formula> (2,540)
C31H52O3

>  <MolWeight> (2,540)
472.74278

>  <Cat> (2,540)
S3681

>  <Name> (2,540)
Vitamin E Acetate

>  <Synonyms> (2,540)
Tocopherol acetate

>  <Target> (2,540)
Others

>  <Form> (2,540)
free base

>  <CAS> (2,540)
58-95-7

>  <URL> (2,540)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S5144 Neferine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,541)
3541

>  <Formula> (2,541)
C38H44N2O6

>  <MolWeight> (2,541)
624.76576

>  <Cat> (2,541)
S5144

>  <Name> (2,541)
Neferine

>  <Synonyms> (2,541)
(R)-1,2-Dimethoxyaporphine

>  <Target> (2,541)
Others

>  <Form> (2,541)
free base

>  <CAS> (2,541)
2292-16-2

>  <URL> (2,541)
http://www.selleckchem.com/products/neferine.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,542)
3543

>  <Formula> (2,542)
C34H34N4O4

>  <MolWeight> (2,542)
562.65816

>  <Cat> (2,542)
S5145

>  <Name> (2,542)
Protoporphyrin IX

>  <Synonyms> (2,542)
PPIX

>  <Target> (2,542)
Others

>  <Form> (2,542)
free base

>  <CAS> (2,542)
553-12-8

>  <URL> (2,542)
http://www.selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,543)
3544

>  <Formula> (2,543)
C16H20N2O4S2

>  <MolWeight> (2,543)
368.471

>  <Cat> (2,543)
S5141

>  <Name> (2,543)
Pyrithioxin

>  <Synonyms> (2,543)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (2,543)
Others

>  <Form> (2,543)
free base

>  <CAS> (2,543)
1098-97-1

>  <URL> (2,543)
http://www.selleckchem.com/products/pyrithioxin.html

$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,544)
3546

>  <Formula> (2,544)
C14H8O4

>  <MolWeight> (2,544)
240.21092

>  <Cat> (2,544)
S5169

>  <Name> (2,544)
2,6-Dihydroxyanthraquinone

>  <Synonyms> (2,544)
Anthraflavic acid, Anthraflavin

>  <Target> (2,544)
Others

>  <Form> (2,544)
free base

>  <CAS> (2,544)
84-60-6

>  <URL> (2,544)
http://www.selleckchem.com/products/2-6-dihydroxyanthraquinone.html

$$$$
Takinib.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,545)
3547

>  <Formula> (2,545)
C18H18N4O2

>  <MolWeight> (2,545)
322.36112

>  <Cat> (2,545)
S8663

>  <Name> (2,545)
Takinib

>  <Synonyms> (2,545)
EDHS-206

>  <Target> (2,545)
TAK1,IRAK4,IRAK1

>  <Form> (2,545)
free base

>  <CAS> (2,545)
1111556-37-6

>  <URL> (2,545)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,546)
3548

>  <Formula> (2,546)
C23H27N3O5S2

>  <MolWeight> (2,546)
489.60758

>  <Cat> (2,546)
S8661

>  <Name> (2,546)
CA3

>  <Synonyms> (2,546)
N/A

>  <Target> (2,546)
YAP/TEAD interaction

>  <Form> (2,546)
free base

>  <CAS> (2,546)
300802-28-2

>  <URL> (2,546)
http://www.selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,547)
3549

>  <Formula> (2,547)
C19H12F5N5

>  <MolWeight> (2,547)
405.324096

>  <Cat> (2,547)
S8662

>  <Name> (2,547)
PTC-028

>  <Synonyms> (2,547)
N/A

>  <Target> (2,547)
BMI-1

>  <Form> (2,547)
free base

>  <CAS> (2,547)
1782970-28-8

>  <URL> (2,547)
http://www.selleckchem.com/products/ptc-028.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,548)
3551

>  <Formula> (2,548)
C3H9NO3S

>  <MolWeight> (2,548)
139.17346

>  <Cat> (2,548)
S5131

>  <Name> (2,548)
Homotaurine

>  <Synonyms> (2,548)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (2,548)
GABA receptor

>  <Form> (2,548)
free base

>  <CAS> (2,548)
3687-18-1

>  <URL> (2,548)
http://www.selleckchem.com/products/homotaurine.html

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/07292114262D

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    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> (2,549)
3552

>  <Formula> (2,549)
C26H44NNaO7RS

>  <MolWeight> (2,549)
537.68483

>  <Cat> (2,549)
S5130

>  <Name> (2,549)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (2,549)
Sodium taurocholate hydrate

>  <Target> (2,549)
Others

>  <Form> (2,549)
sodium salt, hydrate

>  <CAS> (2,549)
345909-26-4

>  <URL> (2,549)
http://www.selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/07292114262D

 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> (2,550)
3554

>  <Formula> (2,550)
C29H35N7O

>  <MolWeight> (2,550)
497.6345

>  <Cat> (2,550)
S8557

>  <Name> (2,550)
IDO inhibitor 1

>  <Synonyms> (2,550)
N/A

>  <Target> (2,550)
IDO

>  <Form> (2,550)
free base

>  <CAS> (2,550)
1668565-74-9

>  <URL> (2,550)
http://www.selleckchem.com/products/mucic-acid.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/07292114262D

 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> (2,551)
3555

>  <Formula> (2,551)
C6H11NO2S

>  <MolWeight> (2,551)
161.22204

>  <Cat> (2,551)
S4791

>  <Name> (2,551)
S-allyl-L-cysteine

>  <Synonyms> (2,551)
S-Allylcysteine

>  <Target> (2,551)
Others

>  <Form> (2,551)
free base

>  <CAS> (2,551)
21593-77-1

>  <URL> (2,551)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/07292114262D

 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> (2,552)
3558

>  <Formula> (2,552)
C6H7NaO6

>  <MolWeight> (2,552)
198.10595

>  <Cat> (2,552)
S5133

>  <Name> (2,552)
Sodium erythorbate

>  <Synonyms> (2,552)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N

>  <Target> (2,552)
Others

>  <Form> (2,552)
sodium salt

>  <CAS> (2,552)
6381-77-7

>  <URL> (2,552)
http://www.selleckchem.com/products/sodium-erythorbate.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/07292114262D

 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
    3.6618    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
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 18 19  1  0  0  0  0
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 27 25  1  6  0  0  0
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 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,553)
3559

>  <Formula> (2,553)
C20H21CaN7O7

>  <MolWeight> (2,553)
511.50144

>  <Cat> (2,553)
S5136

>  <Name> (2,553)
Calcium folinate

>  <Synonyms> (2,553)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (2,553)
Others

>  <Form> (2,553)
calcium salt

>  <CAS> (2,553)
1492-18-8

>  <URL> (2,553)
http://www.selleckchem.com/products/calcium-folinate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/07292114262D

  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> (2,554)
3560

>  <Formula> (2,554)
C4H9NO2S

>  <MolWeight> (2,554)
135.18476

>  <Cat> (2,554)
S4786

>  <Name> (2,554)
S-Methyl-L-cysteine

>  <Synonyms> (2,554)
 S-Methylcysteine

>  <Target> (2,554)
Others

>  <Form> (2,554)
free base

>  <CAS> (2,554)
1187-84-4

>  <URL> (2,554)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
LLY-283.cdx
csChFnd80/07292114262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5072    9.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9320    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    9.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4116    6.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7431    4.5673    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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 10  9  1  1  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> (2,555)
3563

>  <Formula> (2,555)
C17H18N4O4

>  <MolWeight> (2,555)
342.34922

>  <Cat> (2,555)
S8479

>  <Name> (2,555)
LLY-283

>  <Synonyms> (2,555)
N/A

>  <Target> (2,555)
PRMT5

>  <Form> (2,555)
free base

>  <CAS> (2,555)
2040291-27-6

>  <URL> (2,555)
http://www.selleckchem.com/products/lly-283.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/07292114262D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1327    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
    3.0799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 19 24  1  6  0  0  0
 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (2,556)
3573

>  <Formula> (2,556)
C22H20N2O4

>  <MolWeight> (2,556)
376.4052

>  <Cat> (2,556)
S5111

>  <Name> (2,556)
7-Ethylcamptothecin

>  <Synonyms> (2,556)
N/A

>  <Target> (2,556)
Others

>  <Form> (2,556)
free base

>  <CAS> (2,556)
78287-27-1

>  <URL> (2,556)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/07292114262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,557)
3580

>  <Formula> (2,557)
C10H12O5

>  <MolWeight> (2,557)
212.19928

>  <Cat> (2,557)
S5113

>  <Name> (2,557)
Propyl gallate

>  <Synonyms> (2,557)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (2,557)
Others

>  <Form> (2,557)
free base

>  <CAS> (2,557)
121-79-9

>  <URL> (2,557)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5163 7-Methoxycoumarin.cdx
csChFnd80/07292114262D

 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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  6 10  2  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> (2,558)
3583

>  <Formula> (2,558)
C10H8O3

>  <MolWeight> (2,558)
176.16872

>  <Cat> (2,558)
S5163

>  <Name> (2,558)
7-Methoxycoumarin

>  <Synonyms> (2,558)
Herniarin, Herniarine

>  <Target> (2,558)
Others

>  <Form> (2,558)
free base

>  <CAS> (2,558)
531-59-9

>  <URL> (2,558)
http://www.selleckchem.com/products/7-methoxycoumarin.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/07292114262D

 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
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    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (2,559)
3586

>  <Formula> (2,559)
C20H30O2

>  <MolWeight> (2,559)
302.451

>  <Cat> (2,559)
S5122

>  <Name> (2,559)
Abietic Acid

>  <Synonyms> (2,559)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (2,559)
PPAR¦Ã,5-lipoxygenase

>  <Form> (2,559)
free base

>  <CAS> (2,559)
514-10-3

>  <URL> (2,559)
http://www.selleckchem.com/products/abietic-acid.html

$$$$
GO-203.cdx
csChFnd80/07292114262D

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S8607

>  <Name> (2,563)
JQ-EZ-05 (JQEZ5)

>  <Synonyms> (2,563)
N/A

>  <Target> (2,563)
EZH1,EZH2

>  <Form> (2,563)
free base

>  <CAS> (2,563)
1913252-04-6

>  <URL> (2,563)
http://www.selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
Stenabolic (SR9009).cdx
csChFnd80/07292114262D

 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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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,564)
3602

>  <Formula> (2,564)
C20H24ClN3O4S

>  <MolWeight> (2,564)
437.94026

>  <Cat> (2,564)
S8692

>  <Name> (2,564)
Stenabolic (SR9009)

>  <Synonyms> (2,564)
N/A

>  <Target> (2,564)
REV-ERB-¦Á,REV-ERB-¦Â

>  <Form> (2,564)
free base

>  <CAS> (2,564)
1379686-30-2

>  <URL> (2,564)
http://www.selleckchem.com/products/stenabolic-sr9009.html

$$$$
S5033 Terconazole.cdx
csChFnd80/07292114262D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.3228    6.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2596    5.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8270    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22  7  1  0  0  0  0
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 18  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,565)
3603

>  <Formula> (2,565)
C26H31Cl2N5O3

>  <MolWeight> (2,565)
532.46204

>  <Cat> (2,565)
S5033

>  <Name> (2,565)
Terconazole

>  <Synonyms> (2,565)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol 

>  <Target> (2,565)
Anti-infection

>  <Form> (2,565)
free base

>  <CAS> (2,565)
67915-31-5

>  <URL> (2,565)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/07292114262D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,566)
3604

>  <Formula> (2,566)
C27H33NO10S

>  <MolWeight> (2,566)
563.61662

>  <Cat> (2,566)
S5049

>  <Name> (2,566)
Thiocolchicoside

>  <Synonyms> (2,566)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (2,566)
GABA Receptor

>  <CAS> (2,566)
602-41-5

>  <URL> (2,566)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
2-D08.cdx
csChFnd80/07292114262D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,567)
3605

>  <Formula> (2,567)
C15H10O5

>  <MolWeight> (2,567)
270.2369

>  <Cat> (2,567)
S8696

>  <Name> (2,567)
2-D08
2-D08

>  <Synonyms> (2,567)
2',3',4'-trihydroxy flavone

>  <Target> (2,567)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (2,567)
free base

>  <CAS> (2,567)
144707-18-6

>  <URL> (2,567)
http://selleckchem.com/products/2-d08.html

$$$$
SHP099.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,568)
3606

>  <Formula> (2,568)
C16H20Cl3N5

>  <MolWeight> (2,568)
388.7225

>  <Cat> (2,568)
S8278

>  <Name> (2,568)
SHP099 hydrochloride

>  <Synonyms> (2,568)
N/A

>  <Target> (2,568)
phosphatase

>  <Form> (2,568)
hydrochloride 

>  <CAS> (2,568)
1801747-42-1(free base)

>  <URL> (2,568)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,569)
3613

>  <Formula> (2,569)
C25H27N5O10

>  <MolWeight> (2,569)
557.50938

>  <Cat> (2,569)
S5059

>  <Name> (2,569)
Pixantrone Maleate

>  <Synonyms> (2,569)
BBR-2778

>  <Target> (2,569)
Topoisomerase

>  <Form> (2,569)
dimaleate

>  <CAS> (2,569)
144675-97-8

>  <URL> (2,569)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5083 Lentinan.cdx
csChFnd80/07292114262D

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 35 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 38 47  1  6  0  0  0
 39 48  1  0  0  0  0
 39 49  1  1  0  0  0
 40 50  1  1  0  0  0
 44 51  1  1  0  0  0
 44 52  1  0  0  0  0
 46 53  1  1  0  0  0
 48 54  1  6  0  0  0
 49 55  1  0  0  0  0
 56 51  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
 58 62  1  6  0  0  0
 59 63  1  0  0  0  0
 61 64  1  1  0  0  0
 66 65  1  1  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  6  0  0  0
 69 72  1  0  0  0  0
 69 73  1  1  0  0  0
 70 74  1  1  0  0  0
 72 75  1  6  0  0  0
 73 76  1  0  0  0  0
  8  9  1  0  0  0  0
 18 24  1  0  0  0  0
 28 34  1  0  0  0  0
 40 48  1  0  0  0  0
 46 52  1  0  0  0  0
 61 63  1  0  0  0  0
 70 72  1  0  0  0  0
 59 77  1  1  0  0  0
 77 78  1  0  0  0  0
 53 65  1  0  0  0  0
 50 79  1  0  0  0  0
A   80
n
A   81
n
M  END
>  <Mol_ID> (2,570)
3617

>  <Formula> (2,570)
C42H70O35R2

>  <MolWeight> (2,570)
1134.9842

>  <Cat> (2,570)
S5083

>  <Name> (2,570)
Lentinan

>  <Synonyms> (2,570)
A823605, Bromoduline

>  <Target> (2,570)
Immunology & Inflammation related

>  <CAS> (2,570)
37339-90-5

>  <URL> (2,570)
http://selleckchem.com/products/lentinan.html

$$$$
S5089 4-Isopropylbenzaldehyde.cdx
csChFnd80/07292114262D

 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> (2,571)
3620

>  <Formula> (2,571)
C10H12O

>  <MolWeight> (2,571)
148.20168

>  <Cat> (2,571)
S5089

>  <Name> (2,571)
4-Isopropylbenzaldehyde

>  <Synonyms> (2,571)
Cuminaldehyde, Cuminic aldehyde, Cuminal

>  <Target> (2,571)
Others

>  <Form> (2,571)
free base

>  <CAS> (2,571)
122-03-2

>  <URL> (2,571)
http://selleckchem.com/products/4-isopropylbenzaldehyde.html

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/07292114262D

 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> (2,572)
3622

>  <Formula> (2,572)
C12H20O2

>  <MolWeight> (2,572)
196.286

>  <Cat> (2,572)
S5091

>  <Name> (2,572)
Geranyl acetate

>  <Synonyms> (2,572)
Geraniol acetate, Geranyl ethanoate

>  <Target> (2,572)
Others

>  <Form> (2,572)
free base

>  <CAS> (2,572)
105-87-3

>  <URL> (2,572)
http://selleckchem.com/products/geranyl-acetate.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/07292114262D

 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> (2,573)
3626

>  <Formula> (2,573)
C13H16N4O2

>  <MolWeight> (2,573)
260.29174

>  <Cat> (2,573)
S5200

>  <Name> (2,573)
Diaveridine

>  <Synonyms> (2,573)
AI3-23935, CCRIS-3784

>  <Target> (2,573)
DHFR

>  <Form> (2,573)
free base

>  <CAS> (2,573)
5355-16-8

>  <URL> (2,573)
http://selleckchem.com/products/diaveridine.html

$$$$
S5202 Quinocetone.cdx
csChFnd80/07292114262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6327    4.2006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6327    1.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8434    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    5.5909    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6327    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2652    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  4  2  0  0  0  0
  9  2  1  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 20 15  2  0  0  0  0
 19 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,574)
3628

>  <Formula> (2,574)
C18H14N2O3

>  <MolWeight> (2,574)
306.31536

>  <Cat> (2,574)
S5202

>  <Name> (2,574)
Quinocetone

>  <Synonyms> (2,574)
N/A

>  <Target> (2,574)
Anti-infection

>  <Form> (2,574)
free base

>  <CAS> (2,574)
81810-66-4

>  <URL> (2,574)
http://selleckchem.com/products/quinocetone.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/07292114262D

 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> (2,575)
3631

>  <Formula> (2,575)
C15H17FN4O3R

>  <MolWeight> (2,575)
320.3188832

>  <Cat> (2,575)
S5209

>  <Name> (2,575)
Enoxacin Sesquihydrate

>  <Synonyms> (2,575)
Enoxacin hydrate

>  <Target> (2,575)
Anti-infection

>  <Form> (2,575)
sesquihydrate

>  <CAS> (2,575)
84294-96-2

>  <URL> (2,575)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
S5210 Sulfamethazine Sodium Salt.cdx
csChFnd80/07292114262D

 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
    9.6995    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
    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
    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
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M  END
>  <Mol_ID> (2,576)
3632

>  <Formula> (2,576)
C12H13N4NaO2S

>  <MolWeight> (2,576)
300.31199

>  <Cat> (2,576)
S5210

>  <Name> (2,576)
Sulfamethazine Sodium Salt

>  <Synonyms> (2,576)
Sulfadimethyldiazine Sodium Salt

>  <Target> (2,576)
Anti-infection

>  <Form> (2,576)
sodium salt 

>  <CAS> (2,576)
1981-58-4

>  <URL> (2,576)
http://selleckchem.com/products/sulfamethazine-sodium-salt.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/07292114262D

 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
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    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
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 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,577)
3633

>  <Formula> (2,577)
C7H7NO3

>  <MolWeight> (2,577)
153.13538

>  <Cat> (2,577)
S5211

>  <Name> (2,577)
4-Aminosalicylic acid

>  <Synonyms> (2,577)
para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (2,577)
Anti-infection

>  <Form> (2,577)
free base

>  <CAS> (2,577)
65-49-6

>  <URL> (2,577)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
GDC-0810.cdx
csChFnd80/07292114262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 13  1  0  0  0  0
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M  END
>  <Mol_ID> (2,578)
3636

>  <Formula> (2,578)
C26H20ClFN2O2

>  <MolWeight> (2,578)
446.9006032

>  <Cat> (2,578)
S7855

>  <Name> (2,578)
Brilanestrant (GDC-0810, ARN-810)

>  <Synonyms> (2,578)
N/A

>  <Target> (2,578)
Estrogen/progestogen Receptor

>  <Form> (2,578)
free base

>  <CAS> (2,578)
1365888-06-7

>  <URL> (2,578)
http://selleckchem.com/products/brilanestrant-gdc-0810-arn-810.html

$$$$
IWP-O1.cdx
csChFnd80/07292114262D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,579)
3638

>  <Formula> (2,579)
C26H20N6O

>  <MolWeight> (2,579)
432.4766

>  <Cat> (2,579)
S8645

>  <Name> (2,579)
IWP-O1

>  <Synonyms> (2,579)
N/A

>  <Target> (2,579)
Wnt/beta-catenin

>  <Form> (2,579)
free base

>  <CAS> (2,579)
2074607-48-8

>  <URL> (2,579)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5045 Nomilin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,580)
3641

>  <Formula> (2,580)
C28H34O9

>  <MolWeight> (2,580)
514.56416

>  <Cat> (2,580)
S5045

>  <Name> (2,580)
Nomilin

>  <Synonyms> (2,580)
N/A

>  <Target> (2,580)
Others

>  <Form> (2,580)
free base

>  <CAS> (2,580)
1063-77-0

>  <URL> (2,580)
http://selleckchem.com/products/nomilin.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/07292114262D

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    6.0619    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,581)
3643

>  <Formula> (2,581)
C22H24ClFN4

>  <MolWeight> (2,581)
398.9041632

>  <Cat> (2,581)
S5058

>  <Name> (2,581)
Revaprazan Hydrochloride

>  <Synonyms> (2,581)
YH1885

>  <Target> (2,581)
Proton Pump

>  <CAS> (2,581)
178307-42-1

>  <URL> (2,581)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,582)
3644

>  <Formula> (2,582)
C40H52Cl2N8O6

>  <MolWeight> (2,582)
811.79688

>  <Cat> (2,582)
S5062

>  <Name> (2,582)
Daclatasvir Digydrochloride

>  <Synonyms> (2,582)
N/A

>  <Target> (2,582)
HCV Protease

>  <Form> (2,582)
dihydrochloride 

>  <CAS> (2,582)
1009119-65-6

>  <URL> (2,582)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,583)
3646

>  <Formula> (2,583)
C23H38N6O6S

>  <MolWeight> (2,583)
526.64942

>  <Cat> (2,583)
S5074

>  <Name> (2,583)
Argatroban Monohydrate

>  <Synonyms> (2,583)
Argatroban hydrate, Argipidine

>  <Target> (2,583)
Thrombin

>  <CAS> (2,583)
141396-28-3

>  <URL> (2,583)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/07292114262D

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   10.9119    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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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  3  4  1  0  0  0  0
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 26 27  1  0  0  0  0
 22 27  2  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
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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> (2,584)
3648

>  <Formula> (2,584)
C21H17ClF4N4O4

>  <MolWeight> (2,584)
500.8306928

>  <Cat> (2,584)
S5077

>  <Name> (2,584)
Regorafenib Monohydrate

>  <Synonyms> (2,584)
N/A

>  <Target> (2,584)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (2,584)
monohydrate

>  <CAS> (2,584)
1019206-88-2

>  <URL> (2,584)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/07292114262D

 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
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    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
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    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
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    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
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
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  5 10  1  0  0  0  0
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  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
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 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 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
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 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> (2,585)
3657

>  <Formula> (2,585)
C19H14ClNO4

>  <MolWeight> (2,585)
355.77176

>  <Cat> (2,585)
S5249

>  <Name> (2,585)
Coptisine chloride

>  <Synonyms> (2,585)
Q-100696, NSC-119754

>  <Target> (2,585)
Others

>  <Form> (2,585)
chloride 

>  <CAS> (2,585)
6020-18-4

>  <URL> (2,585)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
Skp2 inhibitor C1 (SKPin C1).cdx
csChFnd80/07292114262D

 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
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    2.8846    4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9709    7.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    8.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   10.0520    4.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  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
 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> (2,586)
3665

>  <Formula> (2,586)
C18H13BrN2O4S2

>  <MolWeight> (2,586)
465.34082

>  <Cat> (2,586)
S8652

>  <Name> (2,586)
Skp2 inhibitor C1 (SKPin C1)

>  <Synonyms> (2,586)
N/A

>  <Target> (2,586)
CDK

>  <CAS> (2,586)
432001-69-9

>  <URL> (2,586)
http://selleckchem.com/products/skp2-inhibitor-c1-skpin-c1.html

$$$$
SNS-314.cdx
csChFnd80/07292114262D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.1148    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1226    3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,587)
3666

>  <Formula> (2,587)
C18H15ClN6OS2

>  <MolWeight> (2,587)
430.9343

>  <Cat> (2,587)
S8699

>  <Name> (2,587)
SNS-314 Mesylate

>  <Synonyms> (2,587)
N/A

>  <Target> (2,587)
Aurora Kinase

>  <CAS> (2,587)
1057249-41-8

>  <URL> (2,587)
http://selleckchem.com/products/sns-314.html

$$$$
S4941 Farnesol.cdx
csChFnd80/07292114262D

 16 15  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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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   14.5492    2.1000    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
  3  5  1  0  0  0  0
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 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,588)
3668

>  <Formula> (2,588)
C15H26O

>  <MolWeight> (2,588)
222.36634

>  <Cat> (2,588)
S4941

>  <Name> (2,588)
Farnesol

>  <Synonyms> (2,588)
N/A

>  <Target> (2,588)
Others

>  <Form> (2,588)
free base

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4602-84-0

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$$$$
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1643913-93-2

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NOS

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2482-00-0

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1492952-76-7

>  <URL> (2,592)
http://selleckchem.com/products/asciminib-abl001.html

$$$$
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M  END
>  <Mol_ID> (2,593)
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C23H18FN5O2

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>  <Cat> (2,593)
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>  <Name> (2,593)
Tenalisib (RP6530)

>  <Synonyms> (2,593)
N/A

>  <Target> (2,593)
PI3K

>  <Form> (2,593)
free base

>  <CAS> (2,593)
1639417-53-0

>  <URL> (2,593)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
AS1517499.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,594)
3683

>  <Formula> (2,594)
C20H20ClN5O2

>  <MolWeight> (2,594)
397.8581

>  <Cat> (2,594)
S8685

>  <Name> (2,594)
AS1517499

>  <Synonyms> (2,594)
N/A

>  <Target> (2,594)
STAT

>  <Form> (2,594)
free base

>  <CAS> (2,594)
919486-40-1

>  <URL> (2,594)
http://selleckchem.com/products/as1517499.html

$$$$
S5018 Mebhydrolin napadisylate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,595)
3685

>  <Formula> (2,595)
C48H48N4O6S2

>  <MolWeight> (2,595)
841.04792

>  <Cat> (2,595)
S5018

>  <Name> (2,595)
Mebhydrolin napadisylate

>  <Synonyms> (2,595)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (2,595)
Histamine Receptor

>  <Form> (2,595)
salt

>  <CAS> (2,595)
6153-33-9

>  <URL> (2,595)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5027 Mebeverine Hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,596)
3686

>  <Formula> (2,596)
C25H36ClNO5

>  <MolWeight> (2,596)
466.01004

>  <Cat> (2,596)
S5027

>  <Name> (2,596)
Mebeverine Hydrochloride

>  <Synonyms> (2,596)
Duspatalin Hydrochloride, Duspatal Hydrochloride, Colofac Hydrochloride

>  <Target> (2,596)
Others

>  <Form> (2,596)
hydrochloride 

>  <CAS> (2,596)
 2753-45-9

>  <URL> (2,596)
http://selleckchem.com/products/mebeverine-hydrochlo.html

$$$$
S5029 Etofylline.cdx
csChFnd80/07292114262D

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C9H12N4O3

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S5029

>  <Name> (2,597)
Etofylline

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Aethophyllinum, Cordalin, Oxyphylline

>  <Target> (2,597)
Others

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 519-37-9

>  <URL> (2,597)
http://selleckchem.com/products/etofylline.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/07292114262D

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C10H14O3

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S5032

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Mephenesin

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Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (2,598)
NMDAR

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free base

>  <CAS> (2,598)
59-47-2

>  <URL> (2,598)
http://selleckchem.com/products/mephenesin.html

$$$$
S5040 Tiamulin.cdx
csChFnd80/07292114262D

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3692

>  <Formula> (2,599)
C28H47NO4S

>  <MolWeight> (2,599)
493.74208

>  <Cat> (2,599)
S5040

>  <Name> (2,599)
Tiamulin

>  <Synonyms> (2,599)
N/A

>  <Target> (2,599)
Others

>  <Form> (2,599)
free base

>  <CAS> (2,599)
55297-95-5

>  <URL> (2,599)
http://selleckchem.com/products/tiamulin.html

$$$$
PHTPP.cdx
csChFnd80/07292114262D

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3696

>  <Formula> (2,600)
C20H11F6N3O

>  <MolWeight> (2,600)
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>  <Cat> (2,600)
S8686

>  <Name> (2,600)
PHTPP

>  <Synonyms> (2,600)
N/A

>  <Target> (2,600)
Estrogen/progestogen Receptor

>  <Form> (2,600)
free base

>  <CAS> (2,600)
805239-56-9

>  <URL> (2,600)
http://selleckchem.com/products/phtpp.html

$$$$
RAF709.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,601)
3697

>  <Formula> (2,601)
C28H29F3N4O4

>  <MolWeight> (2,601)
542.5494696

>  <Cat> (2,601)
S8690

>  <Name> (2,601)
RAF709

>  <Synonyms> (2,601)
N/A

>  <Target> (2,601)
Raf

>  <Form> (2,601)
free base

>  <CAS> (2,601)
1628838-42-5

>  <URL> (2,601)
http://selleckchem.com/products/raf709.html

$$$$
S5082VitaminK2.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,602)
3701

>  <Formula> (2,602)
C31H40O2

>  <MolWeight> (2,602)
444.6481

>  <Cat> (2,602)
S5082

>  <Name> (2,602)
 Vitamin K2

>  <Synonyms> (2,602)
menaquinone

>  <Target> (2,602)
Vitamin

>  <Form> (2,602)
free base

>  <CAS> (2,602)
863-61-6

>  <URL> (2,602)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,603)
3703

>  <Formula> (2,603)
C20H20N8Na2O5

>  <MolWeight> (2,603)
498.40294

>  <Cat> (2,603)
S5097

>  <Name> (2,603)
Methotrexate disodium

>  <Synonyms> (2,603)
N/A

>  <Target> (2,603)
DHFR,Dehydrogenase

>  <Form> (2,603)
disodium salt

>  <CAS> (2,603)
7413-34-5

>  <URL> (2,603)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5306 Forchlorfenuron.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,604)
3708

>  <Formula> (2,604)
C12H10ClN3O

>  <MolWeight> (2,604)
247.6803

>  <Cat> (2,604)
S5306

>  <Name> (2,604)
 Forchlorfenuron

>  <Synonyms> (2,604)
N/A

>  <Target> (2,604)
Others

>  <Form> (2,604)
free base

>  <CAS> (2,604)
68157-60-8

>  <URL> (2,604)
http://selleckchem.com/products/forchlorfenuron.html

$$$$
Cu-CPT22.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,605)
3712

>  <Formula> (2,605)
C19H22O7

>  <MolWeight> (2,605)
362.37378

>  <Cat> (2,605)
S8677

>  <Name> (2,605)
Cu-CPT22

>  <Synonyms> (2,605)
N/A

>  <Target> (2,605)
TLR

>  <Form> (2,605)
free base

>  <CAS> (2,605)
1416324-85-0

>  <URL> (2,605)
http://selleckchem.com/products/cu-cpt22.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/07292114262D

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    6.0637    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2503    2.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6150    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9761    4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6015    1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18 14  2  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 19 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,606)
3725

>  <Formula> (2,606)
C13H18N2O6

>  <MolWeight> (2,606)
298.29182

>  <Cat> (2,606)
S5060

>  <Name> (2,606)
 Metadoxine

>  <Synonyms> (2,606)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (2,606)
Others

>  <Form> (2,606)
salt

>  <CAS> (2,606)
74536-44-0

>  <URL> (2,606)
http://selleckchem.com/products/metadoxine.html

$$$$
S5269 J147.cdx
csChFnd80/07292114262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   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
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    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    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
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  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
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  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
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
  4 15  1  0  0  0  0
  1  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,607)
3733

>  <Formula> (2,607)
C18H17F3N2O2

>  <MolWeight> (2,607)
350.3349896

>  <Cat> (2,607)
S5269

>  <Name> (2,607)
J147

>  <Synonyms> (2,607)
N/A

>  <Target> (2,607)
Others

>  <Form> (2,607)
free base

>  <CAS> (2,607)
1146963-51-0

>  <URL> (2,607)
http://selleckchem.com/products/j147.html

$$$$
S5273 Canrenone.cdx
csChFnd80/07292114262D

 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
    9.5682    6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    7.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (2,608)
3734

>  <Formula> (2,608)
C22H28O3

>  <MolWeight> (2,608)
340.45592

>  <Cat> (2,608)
S5273

>  <Name> (2,608)
Canrenone

>  <Synonyms> (2,608)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (2,608)
Others

>  <Form> (2,608)
free base

>  <CAS> (2,608)
976-71-6

>  <URL> (2,608)
http://selleckchem.com/products/canrenone.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/07292114262D

 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
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    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
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,609)
3739

>  <Formula> (2,609)
C10H16N5O8P

>  <MolWeight> (2,609)
365.236501

>  <Cat> (2,609)
S5284

>  <Name> (2,609)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (2,609)
5'-Adenylic acid, 5'-AMP

>  <Target> (2,609)
AMPK

>  <Form> (2,609)
hydrate 

>  <CAS> (2,609)
18422-05-4

>  <URL> (2,609)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5308 7-(Diethylamino)coumarin-3-carboxylic acid.cdx
csChFnd80/07292114262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0068    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.7867    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6477    4.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    2.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8019    4.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 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> (2,610)
3740

>  <Formula> (2,610)
C14H15NO4

>  <MolWeight> (2,610)
261.2732

>  <Cat> (2,610)
S5308

>  <Name> (2,610)
7-(Diethylamino)coumarin-3-carboxylic acid

>  <Synonyms> (2,610)
7-DCCA

>  <Target> (2,610)
Others

>  <Form> (2,610)
free base

>  <CAS> (2,610)
50995-74-9 

>  <URL> (2,610)
http://selleckchem.com/products/7-diethylamino-coumarin-3-carboxylic-acid.html

$$$$
S5310 4,4'-DIMETHOXYBENZIL.cdx
csChFnd80/07292114262D

 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
    3.6538    2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    0.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    2.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    4.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    4.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1573    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3641    0.7288    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
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 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> (2,611)
3741

>  <Formula> (2,611)
C16H14O4

>  <MolWeight> (2,611)
270.27996

>  <Cat> (2,611)
S5310

>  <Name> (2,611)
4,4'-DIMETHOXYBENZIL

>  <Synonyms> (2,611)
p-Anisil

>  <Target> (2,611)
Others

>  <Form> (2,611)
free base

>  <CAS> (2,611)
1226-42-2

>  <URL> (2,611)
http://selleckchem.com/products/dimethoxybenzil.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/07292114262D

 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
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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  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> (2,612)
3743

>  <Formula> (2,612)
C13H8O4

>  <MolWeight> (2,612)
228.20022

>  <Cat> (2,612)
S5312

>  <Synonyms> (2,612)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (2,612)
Autophagy

>  <Form> (2,612)
free base

>  <CAS> (2,612)
1143-70-0

>  <URL> (2,612)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/07292114262D

 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
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    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,613)
3744

>  <Formula> (2,613)
C15H9NO2

>  <MolWeight> (2,613)
235.23746

>  <Cat> (2,613)
S5315

>  <Name> (2,613)
PRT4165

>  <Synonyms> (2,613)
N/A

>  <Target> (2,613)
E3 Ligase ,BMI-1

>  <Form> (2,613)
free base

>  <CAS> (2,613)
31083-55-3

>  <URL> (2,613)
http://selleckchem.com/products/prt4165.html

$$$$
S5321 Y15.cdx
csChFnd80/07292114262D

 14 10  0  0  0  0  0  0  0  0999 V2000
    7.1296    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,614)
3747

>  <Formula> (2,614)
C6H14Cl4N4

>  <MolWeight> (2,614)
284.01416

>  <Cat> (2,614)
S5321

>  <Name> (2,614)
Y15

>  <Synonyms> (2,614)
1,2,4,5-Benzenetetraamine tetrahydrochloride

>  <Target> (2,614)
FAK

>  <Form> (2,614)
tetrahydrochloride 

>  <CAS> (2,614)
4506-66-5

>  <URL> (2,614)
http://selleckchem.com/products/y15.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/07292114262D

 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
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  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> (2,615)
3748

>  <Formula> (2,615)
C8H12BrNO3

>  <MolWeight> (2,615)
250.08978

>  <Cat> (2,615)
S5324

>  <Name> (2,615)
Oxidopamine (hydrobromide)

>  <Synonyms> (2,615)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (2,615)
Dopamine Receptor

>  <Form> (2,615)
hydrobromide 

>  <CAS> (2,615)
636-00-0

>  <URL> (2,615)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5253 Cisapride.cdx
csChFnd80/07292114262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    6.0622    2.1000    0.0000 N   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
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    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 15 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,616)
3756

>  <Formula> (2,616)
C23H29ClFN3O4

>  <MolWeight> (2,616)
465.9454632

>  <Cat> (2,616)
S5253

>  <Name> (2,616)
Cisapride

>  <Synonyms> (2,616)
Kaudalit, Kinestase, Prepulsid, Presid, Pridesia, Propulsid

>  <Target> (2,616)
5-HT Receptor

>  <CAS> (2,616)
81098-60-4

>  <URL> (2,616)
http://selleckchem.com/products/cisapride.html

$$$$
S5262 UNC-926.cdx
csChFnd80/07292114262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2125    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1067    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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UNC-926

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N/A

>  <Target> (2,617)
Others

>  <Form> (2,617)
free base

>  <CAS> (2,617)
1184136-10-4

>  <URL> (2,617)
http://selleckchem.com/products/unc-926.html

$$$$
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csChFnd80/07292114262D

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>  <Formula> (2,618)
C18H16N2O

>  <MolWeight> (2,618)
276.33244

>  <Cat> (2,618)
S5313

>  <Name> (2,618)
SC66

>  <Synonyms> (2,618)
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>  <Target> (2,618)
Akt

>  <Form> (2,618)
free base

>  <CAS> (2,618)
871361-88-5

>  <URL> (2,618)
http://selleckchem.com/products/sc66.html

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csChFnd80/07292114262D

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3761

>  <Formula> (2,619)
C15H24O2

>  <MolWeight> (2,619)
236.34986

>  <Cat> (2,619)
S5314

>  <Name> (2,619)
HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (2,619)
N/A

>  <Target> (2,619)
Others

>  <CAS> (2,619)
148081-72-5

>  <URL> (2,619)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5316 NU2058.cdx
csChFnd80/07292114262D

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3762

>  <Formula> (2,620)
C12H17N5O

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247.29628

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S5316

>  <Name> (2,620)
NU2058

>  <Synonyms> (2,620)
O(6)-Cyclohexylmethylguanine

>  <Target> (2,620)
CDK

>  <Form> (2,620)
free base

>  <CAS> (2,620)
161058-83-9

>  <URL> (2,620)
http://selleckchem.com/products/nu2058.html

$$$$
S5318 Acacetin.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,621)
3764

>  <Formula> (2,621)
C16H12O5

>  <MolWeight> (2,621)
284.26348

>  <Cat> (2,621)
S5318

>  <Name> (2,621)
Acacetin

>  <Synonyms> (2,621)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (2,621)
Immunology & Inflammation related

>  <Form> (2,621)
free base

>  <CAS> (2,621)
480-44-4

>  <URL> (2,621)
http://selleckchem.com/products/acacetin.html

$$$$
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csChFnd80/07292114262D

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3765

>  <Formula> (2,622)
C21H29N3O

>  <MolWeight> (2,622)
339.47446

>  <Cat> (2,622)
S5490

>  <Name> (2,622)
Disopyramide

>  <Synonyms> (2,622)
N/A

>  <Target> (2,622)
Sodium Channel

>  <CAS> (2,622)
671200

>  <URL> (2,622)
http://selleckchem.com/products/disopyramide.html

$$$$
AZD1390.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,623)
3766

>  <Formula> (2,623)
C27H32FN5O2

>  <MolWeight> (2,623)
477.5736832

>  <Cat> (2,623)
S8680

>  <Name> (2,623)
AZD1390

>  <Synonyms> (2,623)
N/A

>  <Target> (2,623)
ATM/ATR

>  <Form> (2,623)
free base

>  <CAS> (2,623)
2089288-03-7

>  <URL> (2,623)
http://selleckchem.com/products/azd1390.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,624)
3768

>  <Formula> (2,624)
C22H25Cl2FN4O3

>  <MolWeight> (2,624)
483.3633032

>  <Cat> (2,624)
S5098

>  <Name> (2,624)
Gefitinib hydrochloride

>  <Synonyms> (2,624)
ZD1839 hydrochloride

>  <Target> (2,624)
EGFR

>  <Form> (2,624)
hydrochloride 

>  <CAS> (2,624)
184475-55-6

>  <URL> (2,624)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,625)
3769

>  <Formula> (2,625)
C26H33NO2

>  <MolWeight> (2,625)
391.54572

>  <Cat> (2,625)
S5233

>  <Name> (2,625)
Fenretinide

>  <Synonyms> (2,625)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (2,625)
Others

>  <Form> (2,625)
free base

>  <CAS> (2,625)
65646-68-6

>  <URL> (2,625)
http://selleckchem.com/products/fenretinide.html

$$$$
S5271 Suloctidil.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,626)
3773

>  <Formula> (2,626)
C20H35NOS

>  <MolWeight> (2,626)
337.563

>  <Cat> (2,626)
S5271

>  <Name> (2,626)
Suloctidil

>  <Synonyms> (2,626)
N/A

>  <Target> (2,626)
Others

>  <Form> (2,626)
free base

>  <CAS> (2,626)
54767-75-8

>  <URL> (2,626)
http://selleckchem.com/products/suloctidil.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/07292114262D

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    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    6.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    2.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6259    7.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    3.4789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6753    2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6753    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1008    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1009    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6 11  1  0  0  0  0
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  8 13  2  0  0  0  0
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 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,627)
3774

>  <Formula> (2,627)
C23H26ClN

>  <MolWeight> (2,627)
351.91224

>  <Cat> (2,627)
S5279

>  <Name> (2,627)
Fendiline hydrochloride

>  <Synonyms> (2,627)
N/A

>  <Target> (2,627)
Calcium Channel,Ras

>  <Form> (2,627)
hydrochloride 

>  <CAS> (2,627)
13636-18-5

>  <URL> (2,627)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/07292114262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1611    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3648    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4591    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9694    5.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8473    6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    9.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5476    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   10.6207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 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> (2,628)
3776

>  <Formula> (2,628)
C21H21FN2O4S

>  <MolWeight> (2,628)
416.4658432

>  <Cat> (2,628)
S5286

>  <Name> (2,628)
Ramatroban

>  <Synonyms> (2,628)
BAY u 3405

>  <Target> (2,628)
Thrombin

>  <Form> (2,628)
free base

>  <CAS> (2,628)
116649-85-5

>  <URL> (2,628)
http://selleckchem.com/products/ramatroban.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/07292114262D

 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> (2,629)
3780

>  <Formula> (2,629)
C9H14Cl2N6O2

>  <MolWeight> (2,629)
309.15246

>  <Cat> (2,629)
S5293

>  <Name> (2,629)
Nimustine Hydrochloride

>  <Synonyms> (2,629)
Nidran hydrochloride

>  <Target> (2,629)
DNA/RNA Synthesis

>  <Form> (2,629)
hydrochloride

>  <CAS> (2,629)
55661-38-6

>  <URL> (2,629)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/07292114262D

 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
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  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
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  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> (2,630)
3784

>  <Formula> (2,630)
C10H15N5O5

>  <MolWeight> (2,630)
285.2566

>  <Cat> (2,630)
S5297

>  <Name> (2,630)
Vidarabine monohydrate

>  <Synonyms> (2,630)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (2,630)
DNA/RNA Synthesis

>  <Form> (2,630)
hydrate 

>  <CAS> (2,630)
24356-66-9

>  <URL> (2,630)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/07292114262D

 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
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    9.3336    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (2,631)
3785

>  <Formula> (2,631)
C16H25N3O8S

>  <MolWeight> (2,631)
419.45

>  <Cat> (2,631)
S5298

>  <Name> (2,631)
Amoxicillin trihydrate

>  <Synonyms> (2,631)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate 

>  <Target> (2,631)
Anti-infection

>  <Form> (2,631)
trihydrate

>  <CAS> (2,631)
61336-70-7

>  <URL> (2,631)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/07292114262D

 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
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    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> (2,632)
3797

>  <Formula> (2,632)
C15H26O

>  <MolWeight> (2,632)
222.36634

>  <Cat> (2,632)
S5345

>  <Name> (2,632)
Nerolidol

>  <Synonyms> (2,632)
Peruviol

>  <Target> (2,632)
Others

>  <Form> (2,632)
free base

>  <CAS> (2,632)
7212-44-4

>  <URL> (2,632)
http://selleckchem.com/products/nerolidol.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/07292114262D

 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> (2,633)
3806

>  <Formula> (2,633)
C19H25ClN2O

>  <MolWeight> (2,633)
332.8676

>  <Cat> (2,633)
S5447

>  <Name> (2,633)
Triprolidine Hydrochloride

>  <Synonyms> (2,633)
N/A

>  <Target> (2,633)
Histamine Receptor

>  <Form> (2,633)
hydrochloride, hydrate

>  <CAS> (2,633)
6138-79-0

>  <URL> (2,633)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/07292114262D

 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> (2,634)
3808

>  <Formula> (2,634)
C20H25Cl2NO

>  <MolWeight> (2,634)
366.3246

>  <Cat> (2,634)
S5479

>  <Name> (2,634)
Cloperastine hydrochloride

>  <Synonyms> (2,634)
HT-11 hydrochloride

>  <Target> (2,634)
Histamine Receptor

>  <Form> (2,634)
hydrochloride 

>  <CAS> (2,634)
14984-68-0

>  <URL> (2,634)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/07292114262D

 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> (2,635)
3809

>  <Formula> (2,635)
C16H25ClN2O2

>  <MolWeight> (2,635)
312.8349

>  <Cat> (2,635)
S5481

>  <Name> (2,635)
Molindone hydrochloride

>  <Synonyms> (2,635)
N/A

>  <Target> (2,635)
Dopamine Receptor

>  <Form> (2,635)
hydrochloride 

>  <CAS> (2,635)
 15622-65-8

>  <URL> (2,635)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5492 Econazole.cdx
csChFnd80/07292114262D

 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> (2,636)
3810

>  <Formula> (2,636)
C18H15Cl3N2O

>  <MolWeight> (2,636)
381.6835

>  <Cat> (2,636)
S5492

>  <Name> (2,636)
Econazole

>  <Synonyms> (2,636)
N/A

>  <Target> (2,636)
Anti-infection

>  <Form> (2,636)
free base

>  <CAS> (2,636)
27220-47-9

>  <URL> (2,636)
http://selleckchem.com/products/econazole.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/07292114262D

 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
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 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
M  END
>  <Mol_ID> (2,637)
3812

>  <Formula> (2,637)
C10H20N2O6S2

>  <MolWeight> (2,637)
328.4056

>  <Cat> (2,637)
S5498

>  <Name> (2,637)
Betahistine mesylate

>  <Synonyms> (2,637)
N/A

>  <Target> (2,637)
Histamine Receptor

>  <Form> (2,637)
dimethanesulfonate 

>  <CAS> (2,637)
54856-23-4

>  <URL> (2,637)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
S5508 Dehydroepiandrosterone acetate.cdx
csChFnd80/07292114262D

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  2  3  1  1  0  0  0
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M  END
>  <Mol_ID> (2,638)
3814

>  <Formula> (2,638)
C21H30O3

>  <MolWeight> (2,638)
330.4611

>  <Cat> (2,638)
S5508

>  <Name> (2,638)
Dehydroepiandrosterone acetate

>  <Synonyms> (2,638)
DHEA acetate, androstenolone acetate

>  <Target> (2,638)
Others

>  <Form> (2,638)
free base

>  <CAS> (2,638)
853-23-6

>  <URL> (2,638)
http://selleckchem.com/products/dehydroepiandrosterone-acetate.html

$$$$
bpV (HOpic).cdx
csChFnd80/07292114262D

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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  7 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,639)
3819

>  <Formula> (2,639)
C6H4K2NO8V

>  <MolWeight> (2,639)
347.23596

>  <Cat> (2,639)
S8651

>  <Name> (2,639)
bpV (HOpic)

>  <Synonyms> (2,639)
Bisperoxovanadium(HOpic)

>  <Target> (2,639)
PTEN

>  <Form> (2,639)
potassium 

>  <CAS> (2,639)
722494-26-0

>  <URL> (2,639)
http://selleckchem.com/products/bpv-hopic.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/07292114262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,640)
3820

>  <Formula> (2,640)
C15H9BrN2O6S2

>  <MolWeight> (2,640)
457.27576

>  <Cat> (2,640)
S8250

>  <Name> (2,640)
79-6 (CID5721353, BCL6 inhibitor)

>  <Synonyms> (2,640)
N/A

>  <Target> (2,640)
Bcl-6

>  <CAS> (2,640)
301356-95-6

>  <URL> (2,640)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,641)
3821

>  <Formula> (2,641)
C23H24Cl2FN3O3

>  <MolWeight> (2,641)
480.3593632

>  <Cat> (2,641)
S8726

>  <Name> (2,641)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (2,641)
N/A

>  <Target> (2,641)
VEGFR

>  <Form> (2,641)
dihydrochloride 

>  <CAS> (2,641)
1360460-82-7

>  <URL> (2,641)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
DCC-2618.cdx
csChFnd80/07292114262D

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 1225278-16-9

>  <URL> (2,642)
http://selleckchem.com/products/dcc-2618.html

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csChFnd80/07292114262D

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p53

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free base

>  <CAS> (2,643)
38275-34-2

>  <URL> (2,643)
http://selleckchem.com/products/pk11007.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/07292114262D

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3827

>  <Formula> (2,644)
C21H28O2

>  <MolWeight> (2,644)
312.44582

>  <Cat> (2,644)
S3792

>  <Name> (2,644)
Guggulsterone E&Z

>  <Synonyms> (2,644)
N/A

>  <Target> (2,644)
FXR

>  <Form> (2,644)
free base

>  <CAS> (2,644)
95975-55-6

>  <URL> (2,644)
http://selleckchem.com/products/guggulsterone.html

$$$$
S3805 Stevioside.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,645)
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>  <Formula> (2,645)
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>  <MolWeight> (2,645)
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>  <Cat> (2,645)
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>  <Name> (2,645)
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>  <Synonyms> (2,645)
N/A

>  <Target> (2,645)
Others

>  <Form> (2,645)
free base

>  <CAS> (2,645)
57817-89-7

>  <URL> (2,645)
http://selleckchem.com/products/stevioside.html

$$$$
S3972 Lobeline  hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,646)
3829

>  <Formula> (2,646)
C22H28ClNO2

>  <MolWeight> (2,646)
373.91622

>  <Cat> (2,646)
S3972

>  <Name> (2,646)
Lobeline hydrochloride

>  <Synonyms> (2,646)
N/A

>  <Target> (2,646)
AChR,Opioid Receptor

>  <Form> (2,646)
hydrochloride 

>  <CAS> (2,646)
134-63-4

>  <URL> (2,646)
http://selleckchem.com/products/lobeline-hydrochloride.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,647)
3831

>  <Formula> (2,647)
C16H16N3NaO7S2

>  <MolWeight> (2,647)
449.43391

>  <Cat> (2,647)
S4833

>  <Name> (2,647)
Cefoxitin sodium

>  <Synonyms> (2,647)
N/A

>  <Target> (2,647)
Anti-infection

>  <Form> (2,647)
sodium salt

>  <CAS> (2,647)
33564-30-6

>  <URL> (2,647)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,648)
3841

>  <Formula> (2,648)
C24H24F3N5O5S3

>  <MolWeight> (2,648)
615.6680696

>  <Cat> (2,648)
S5069

>  <Name> (2,648)
Dabrafenib Mesylate

>  <Synonyms> (2,648)
GSK2118436 Mesylate

>  <Target> (2,648)
Raf

>  <Form> (2,648)
mesylate

>  <CAS> (2,648)
1195768-06-9

>  <URL> (2,648)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,649)
3844

>  <Formula> (2,649)
C3H8NO6P

>  <MolWeight> (2,649)
185.072481

>  <Cat> (2,649)
S5137

>  <Name> (2,649)
O-Phospho-L-serine

>  <Synonyms> (2,649)
Dexfosfoserine

>  <Target> (2,649)
GluR

>  <Form> (2,649)
free base

>  <CAS> (2,649)
407-41-0

>  <URL> (2,649)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5153 Tetrahydroberberine.cdx
csChFnd80/07292114262D

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  7 21  2  0  0  0  0
  8 18  2  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,650)
3845

>  <Formula> (2,650)
C20H21NO4

>  <MolWeight> (2,650)
339.38504

>  <Cat> (2,650)
S5153

>  <Name> (2,650)
Tetrahydroberberine

>  <Synonyms> (2,650)
Canadine

>  <Target> (2,650)
Dopamine Receptor,5-HT Receptor

>  <Form> (2,650)
free base

>  <CAS> (2,650)
522-97-4

>  <URL> (2,650)
http://selleckchem.com/products/tetrahydroberberine.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/07292114262D

 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> (2,651)
3848

>  <Formula> (2,651)
C14H10F3NO5

>  <MolWeight> (2,651)
329.2281096

>  <Cat> (2,651)
S5325

>  <Name> (2,651)
Nitisinone

>  <Synonyms> (2,651)
N/A

>  <Target> (2,651)
Others

>  <Form> (2,651)
free base

>  <CAS> (2,651)
104206-65-7

>  <URL> (2,651)
http://selleckchem.com/products/nitisinone.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/07292114262D

 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> (2,652)
3849

>  <Formula> (2,652)
C17H12N2O2

>  <MolWeight> (2,652)
276.28938

>  <Cat> (2,652)
S5327

>  <Name> (2,652)
Meisoindigo

>  <Synonyms> (2,652)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (2,652)
Others

>  <Form> (2,652)
free base

>  <CAS> (2,652)
97207-47-1

>  <URL> (2,652)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/07292114262D

 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> (2,653)
3851

>  <Formula> (2,653)
C34H56N2O10

>  <MolWeight> (2,653)
652.81584

>  <Cat> (2,653)
S5341

>  <Name> (2,653)
Metroprolol succinate

>  <Synonyms> (2,653)
Metoprolol succinate

>  <Target> (2,653)
Adrenergic Receptor

>  <Form> (2,653)
succinate

>  <CAS> (2,653)
98418-47-4

>  <URL> (2,653)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5158 alpha-Naphthoflavone.cdx
csChFnd80/07292114262D

 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> (2,654)
3856

>  <Formula> (2,654)
C19H12O2

>  <MolWeight> (2,654)
272.29738

>  <Cat> (2,654)
S5158

>  <Name> (2,654)
alpha-Naphthoflavone

>  <Synonyms> (2,654)
7,8-benzoflavone

>  <Target> (2,654)
Aromatase

>  <Form> (2,654)
free base

>  <CAS> (2,654)
604-59-1

>  <URL> (2,654)
http://selleckchem.com/products/alpha-naphthoflavone.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/07292114262D

 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
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    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> (2,655)
3858

>  <Formula> (2,655)
C33H39N5O7S

>  <MolWeight> (2,655)
649.75706

>  <Cat> (2,655)
S5234

>  <Name> (2,655)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (2,655)
Intedanib, BIBF 1120

>  <Target> (2,655)
VEGFR,FGFR,PDGFR

>  <Form> (2,655)
ethanesulfonate 

>  <CAS> (2,655)
656247-18-6

>  <URL> (2,655)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/07292114262D

 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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    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
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   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
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  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  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
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 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> (2,656)
3860

>  <Formula> (2,656)
C29H31FN4O7

>  <MolWeight> (2,656)
566.5774432

>  <Cat> (2,656)
S5242

>  <Name> (2,656)
Cediranib Maleate

>  <Synonyms> (2,656)
AZD-2171 maleate

>  <Target> (2,656)
VEGFR

>  <Form> (2,656)
maleate

>  <CAS> (2,656)
 857036-77-2

>  <URL> (2,656)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5281 Dapiprazole Hydrochloride.cdx
csChFnd80/07292114262D

 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
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    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> (2,657)
3864

>  <Formula> (2,657)
C19H28ClN5

>  <MolWeight> (2,657)
361.91212

>  <Cat> (2,657)
S5281

>  <Name> (2,657)
Dapiprazole Hydrochloride

>  <Synonyms> (2,657)
Glamidolo Hydrochloride, Reversil Hydrochloride

>  <Target> (2,657)
Adrenergic Receptor

>  <Form> (2,657)
hydrochloride

>  <CAS> (2,657)
72822-13-0

>  <URL> (2,657)
http://selleckchem.com/products/dapiprazole-hydrochloride.html

$$$$
S5319 AWD 131-138.cdx
csChFnd80/07292114262D

 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
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    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
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    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> (2,658)
3865

>  <Formula> (2,658)
C13H14ClN3O2

>  <MolWeight> (2,658)
279.72216

>  <Cat> (2,658)
S5319

>  <Name> (2,658)
AWD 131-138

>  <Synonyms> (2,658)
Imepitoin, ELB-138

>  <Target> (2,658)
Others

>  <Form> (2,658)
free base

>  <CAS> (2,658)
188116-07-6

>  <URL> (2,658)
http://selleckchem.com/products/awd-131-138.html

$$$$
S5364 DY131.cdx
csChFnd80/07292114262D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,659)
3871

>  <Formula> (2,659)
C18H21N3O2

>  <MolWeight> (2,659)
311.37824

>  <Cat> (2,659)
S5364

>  <Name> (2,659)
DY131

>  <Synonyms> (2,659)
N/A

>  <Target> (2,659)
Estrogen/progestogen Receptor

>  <Form> (2,659)
free base

>  <CAS> (2,659)
95167-41-2

>  <URL> (2,659)
http://selleckchem.com/products/dy131.html

$$$$
S5377 Dibutyl phthalate.cdx
csChFnd80/07292114262D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 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 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    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
    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    9.6995    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
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 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
M  END
>  <Mol_ID> (2,660)
3878

>  <Formula> (2,660)
C16H22O4

>  <MolWeight> (2,660)
278.34348

>  <Cat> (2,660)
S5377

>  <Name> (2,660)
Dibutyl phthalate

>  <Synonyms> (2,660)
N/A

>  <Target> (2,660)
Others

>  <Form> (2,660)
free base

>  <CAS> (2,660)
84-74-2

>  <URL> (2,660)
http://selleckchem.com/products/dibutyl-phthalate.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/07292114262D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,661)
3885

>  <Formula> (2,661)
C9H12N2Na3O15P3

>  <MolWeight> (2,661)
550.086573

>  <Cat> (2,661)
S5384

>  <Name> (2,661)
UTP, Trisodium Salt

>  <Synonyms> (2,661)
N/A

>  <Target> (2,661)
DNA/RNA Synthesis

>  <Form> (2,661)
Trisodium salt

>  <CAS> (2,661)
19817-92-6 

>  <URL> (2,661)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
Tegaserod maleate.cdx
csChFnd80/07292114262D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8938    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    1.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1726    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8099    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    5.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1523    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8547    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2547    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1547    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450    5.4797    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  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 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  1  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 14  1  0  0  0  0
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 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> (2,662)
3887

>  <Formula> (2,662)
C20H27N5O5

>  <MolWeight> (2,662)
417.45888

>  <Cat> (2,662)
S5401

>  <Name> (2,662)
Tegaserod Maleate

>  <Synonyms> (2,662)
N/A

>  <Target> (2,662)
5-HT Receptor

>  <Form> (2,662)
maleate

>  <CAS> (2,662)
189188-57-6

>  <URL> (2,662)
http://selleckchem.com/products/tegaserod-maleate.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/07292114262D

 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> (2,663)
3892

>  <Formula> (2,663)
C10H18O

>  <MolWeight> (2,663)
154.24932

>  <Cat> (2,663)
S5419

>  <Name> (2,663)
1,4-Cineole

>  <Synonyms> (2,663)
Isocineole

>  <Target> (2,663)
Others

>  <Form> (2,663)
free base

>  <CAS> (2,663)
470-67-7

>  <URL> (2,663)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/07292114262D

  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> (2,664)
3897

>  <Formula> (2,664)
C3H3BrO3

>  <MolWeight> (2,664)
166.95812

>  <Cat> (2,664)
S5426

>  <Name> (2,664)
Bromopyruvic acid

>  <Synonyms> (2,664)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (2,664)
Others

>  <Form> (2,664)
free base

>  <CAS> (2,664)
1113-59-3

>  <URL> (2,664)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/07292114262D

 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> (2,665)
3899

>  <Formula> (2,665)
C17H21ClN2S

>  <MolWeight> (2,665)
320.88004

>  <Cat> (2,665)
S5428

>  <Name> (2,665)
Promazine hydrochloride

>  <Synonyms> (2,665)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (2,665)
Dopamine Receptor,5-HT Receptor

>  <Form> (2,665)
hydrochloride 

>  <CAS> (2,665)
53-60-1

>  <URL> (2,665)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/07292114262D

 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> (2,666)
3906

>  <Formula> (2,666)
C23H36Cl3N3O3

>  <MolWeight> (2,666)
508.90924

>  <Cat> (2,666)
S5435

>  <Name> (2,666)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (2,666)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (2,666)
Others

>  <Form> (2,666)
dihydrochloride, dihydrate

>  <CAS> (2,666)
6151-30-0

>  <URL> (2,666)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/07292114262D

 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> (2,667)
3914

>  <Formula> (2,667)
C11H12O4

>  <MolWeight> (2,667)
208.21058

>  <Cat> (2,667)
S5451

>  <Name> (2,667)
Ferulic acid methyl ester

>  <Synonyms> (2,667)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (2,667)
Immunology & Inflammation related

>  <Form> (2,667)
free base

>  <CAS> (2,667)
149567

>  <URL> (2,667)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/07292114262D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,668)
3915

>  <Formula> (2,668)
C20H14ClNO4

>  <MolWeight> (2,668)
367.78246

>  <Cat> (2,668)
S5452

>  <Name> (2,668)
Sanguinarine chloride

>  <Synonyms> (2,668)
N/A

>  <Target> (2,668)
phosphatase

>  <Form> (2,668)
chloride 

>  <CAS> (2,668)
5578-73-4

>  <URL> (2,668)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/07292114262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    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
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
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 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (2,669)
3916

>  <Formula> (2,669)
C21H20O12

>  <MolWeight> (2,669)
464.3763

>  <Cat> (2,669)
S5453

>  <Name> (2,669)
Hyperoside

>  <Synonyms> (2,669)
Hyperin, Quercetin 3-galactoside

>  <Target> (2,669)
Others

>  <Form> (2,669)
free base

>  <CAS> (2,669)
482-36-0

>  <URL> (2,669)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/07292114262D

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  1  6  1  0  0  0  0
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 30 48  1  6  0  0  0
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 16 50  1  1  0  0  0
  5  6  1  0  0  0  0
 19 51  1  1  0  0  0
  8 13  1  0  0  0  0
 24 52  1  1  0  0  0
  9 10  1  0  0  0  0
 27 53  1  1  0  0  0
 10 11  1  0  0  0  0
 32 54  1  1  0  0  0
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 31 55  1  1  0  0  0
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 35 56  1  0  0  0  0
 27 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (2,670)
3917

>  <Formula> (2,670)
C42H68O13

>  <MolWeight> (2,670)
780.98152

>  <Cat> (2,670)
S5454

>  <Name> (2,670)
Saikosaponin D

>  <Synonyms> (2,670)
N/A

>  <Target> (2,670)
ATPase

>  <Form> (2,670)
free base

>  <CAS> (2,670)
20874-52-6

>  <URL> (2,670)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/07292114262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,671)
3919

>  <Formula> (2,671)
C20H20O4

>  <MolWeight> (2,671)
324.3704

>  <Cat> (2,671)
S5456

>  <Name> (2,671)
Isobavachalcone

>  <Synonyms> (2,671)
Corylifolinin

>  <Target> (2,671)
Anti-infection

>  <Form> (2,671)
free base

>  <CAS> (2,671)
20784-50-3

>  <URL> (2,671)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/07292114262D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,672)
3920

>  <Formula> (2,672)
C22H26O11

>  <MolWeight> (2,672)
466.43524

>  <Cat> (2,672)
S5457

>  <Name> (2,672)
Curculigoside

>  <Synonyms> (2,672)
Curculigoside A

>  <Target> (2,672)
Immunology & Inflammation related

>  <Form> (2,672)
free base

>  <CAS> (2,672)
85643-19-2

>  <URL> (2,672)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/07292114262D

 44 47  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,673)
C29H36O15

>  <MolWeight> (2,673)
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>  <Cat> (2,673)
S5458

>  <Name> (2,673)
Verbascoside

>  <Synonyms> (2,673)
Acteoside, Kusaginin

>  <Target> (2,673)
Immunology & Inflammation related

>  <Form> (2,673)
free base

>  <CAS> (2,673)
61276-17-3

>  <URL> (2,673)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,674)
3922

>  <Formula> (2,674)
C15H22O9

>  <MolWeight> (2,674)
346.32978

>  <Cat> (2,674)
S5459

>  <Name> (2,674)
Aucubin

>  <Synonyms> (2,674)
Rhinanthin

>  <Target> (2,674)
Immunology & Inflammation related

>  <Form> (2,674)
free base

>  <CAS> (2,674)
479-98-1

>  <URL> (2,674)
http://selleckchem.com/products/aucubin.html

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,675)
3926

>  <Formula> (2,675)
C32H50O8

>  <MolWeight> (2,675)
562.7346

>  <Cat> (2,675)
S5463

>  <Name> (2,675)
Curcurbitacin IIA

>  <Synonyms> (2,675)
Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (2,675)
Immunology & Inflammation related

>  <Form> (2,675)
free base

>  <CAS> (2,675)
58546-34-2

>  <URL> (2,675)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/07292114262D

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  2  3  2  0  0  0  0
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  3  6  1  0  0  0  0
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  5  6  2  0  0  0  0
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 11  9  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,676)
3927

>  <Formula> (2,676)
C20H16O5

>  <MolWeight> (2,676)
336.33804

>  <Cat> (2,676)
S5464

>  <Name> (2,676)
Psoralidin

>  <Synonyms> (2,676)
N/A

>  <Target> (2,676)
Estrogen/progestogen Receptor

>  <Form> (2,676)
free base

>  <CAS> (2,676)
18642-23-4

>  <URL> (2,676)
http://selleckchem.com/products/psoralidin.html

$$$$
S5469 Bavachin.cdx
csChFnd80/07292114262D

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  8 24  1  0  0  0  0
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 15 16  2  0  0  0  0
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,677)
3931

>  <Formula> (2,677)
C20H20O4

>  <MolWeight> (2,677)
324.3704

>  <Cat> (2,677)
S5469

>  <Name> (2,677)
Bavachin

>  <Synonyms> (2,677)
Corylifolin

>  <Target> (2,677)
Estrogen/progestogen Receptor

>  <Form> (2,677)
free base

>  <CAS> (2,677)
19879-32-4

>  <URL> (2,677)
http://selleckchem.com/products/bavachin.html

$$$$
S5471 Monotropein.cdx
csChFnd80/07292114262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0831    4.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0831    2.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8781    4.8749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4438    4.6213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9076    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2590    3.4877    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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  2  6  1  0  0  0  0
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  3  7  1  1  0  0  0
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 14  7  1  1  0  0  0
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 10 15  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 25  1  1  0  0  0
 21 23  1  0  0  0  0
 23 26  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,678)
3932

>  <Formula> (2,678)
C16H22O11

>  <MolWeight> (2,678)
390.33928

>  <Cat> (2,678)
S5471

>  <Name> (2,678)
Monotropein

>  <Synonyms> (2,678)
N/A

>  <Target> (2,678)
Immunology & Inflammation related

>  <Form> (2,678)
free base

>  <CAS> (2,678)
5945-50-6

>  <URL> (2,678)
http://selleckchem.com/products/monotropein.html

$$$$
S5480 Clidinium Bromide.cdx
csChFnd80/07292114262D

 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
    4.9060    2.4165    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
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 13 17  2  0  0  0  0
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 16 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,679)
3935

>  <Formula> (2,679)
C22H26BrNO3

>  <MolWeight> (2,679)
432.35074

>  <Cat> (2,679)
S5480

>  <Name> (2,679)
Clidinium Bromide

>  <Synonyms> (2,679)
N/A

>  <Target> (2,679)
AChR

>  <Form> (2,679)
bromide 

>  <CAS> (2,679)
3485-62-9

>  <URL> (2,679)
http://selleckchem.com/products/clidinium-bromide.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/07292114262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9214    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.5553    5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  2  0  0  0  0
  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
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 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
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 14 18  2  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,680)
3936

>  <Formula> (2,680)
C18H23ClN2

>  <MolWeight> (2,680)
302.84162

>  <Cat> (2,680)
S5485

>  <Name> (2,680)
Desipramine Hydrochloride

>  <Synonyms> (2,680)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (2,680)
5-HT Receptor

>  <Form> (2,680)
hydrochloride 

>  <CAS> (2,680)
 58-28-6

>  <URL> (2,680)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/07292114262D

 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
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
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  6  3  1  0  0  0  0
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  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 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> (2,681)
3937

>  <Formula> (2,681)
C22H29FO4

>  <MolWeight> (2,681)
376.4616632

>  <Cat> (2,681)
S5486

>  <Name> (2,681)
Fluorometholone

>  <Synonyms> (2,681)
Oxylone

>  <Target> (2,681)
Glucocorticoid Receptor

>  <Form> (2,681)
free base

>  <CAS> (2,681)
426-13-1

>  <URL> (2,681)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5506 Vortioxetine.cdx
csChFnd80/07292114262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,682)
3939

>  <Formula> (2,682)
C18H22N2S

>  <MolWeight> (2,682)
298.44568

>  <Cat> (2,682)
S5506

>  <Name> (2,682)
Vortioxetine

>  <Synonyms> (2,682)
N/A

>  <Target> (2,682)
5-HT Receptor

>  <Form> (2,682)
free base

>  <CAS> (2,682)
508233-74-7

>  <URL> (2,682)
http://selleckchem.com/products/vortioxetine.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/07292114262D

 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
    3.6460    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543    0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   12.4728    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
  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
M  END
>  <Mol_ID> (2,683)
3950

>  <Formula> (2,683)
C10H30Cl4N4

>  <MolWeight> (2,683)
348.184

>  <Cat> (2,683)
S5524

>  <Name> (2,683)
Spermine Tetrahydrochloride

>  <Synonyms> (2,683)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (2,683)
Others

>  <Form> (2,683)
tetrahydrochloride 

>  <CAS> (2,683)
306-67-2

>  <URL> (2,683)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5529 Galangin.cdx
csChFnd80/07292114262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6858    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,684)
3954

>  <Formula> (2,684)
C15H10O5

>  <MolWeight> (2,684)
270.2369

>  <Cat> (2,684)
S5529

>  <Name> (2,684)
Galangin

>  <Synonyms> (2,684)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (2,684)
P450 (e.g. CYP17)

>  <Form> (2,684)
free base

>  <CAS> (2,684)
548-83-4

>  <URL> (2,684)
http://selleckchem.com/products/galangin.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/07292114262D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5989    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    2.8280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270    4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    4.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4914    3.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    1.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1638    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527    4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    4.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1161    2.6768    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  2  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  2  0  0  0  0
 14  1  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
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 17  1  1  0  0  0  0
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 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,685)
3957

>  <Formula> (2,685)
C17H20N2O2

>  <MolWeight> (2,685)
284.3529

>  <Cat> (2,685)
S5538

>  <Name> (2,685)
Tropisetron

>  <Synonyms> (2,685)
ICS 205-930

>  <Target> (2,685)
5-HT Receptor,AChR

>  <Form> (2,685)
free base

>  <CAS> (2,685)
89565-68-4

>  <URL> (2,685)
http://selleckchem.com/products/tropisetron.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/07292114262D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  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
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,686)
3960

>  <Formula> (2,686)
C5H10O5

>  <MolWeight> (2,686)
150.1299

>  <Cat> (2,686)
S5544

>  <Name> (2,686)
D-Ribose

>  <Synonyms> (2,686)
N/A

>  <Target> (2,686)
Others

>  <Form> (2,686)
free base

>  <CAS> (2,686)
 50-69-1

>  <URL> (2,686)
http://selleckchem.com/products/d-ribose.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/07292114262D

  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
    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 N   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  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
M  END
>  <Mol_ID> (2,687)
3961

>  <Formula> (2,687)
C3H7NO3

>  <MolWeight> (2,687)
105.09258

>  <Cat> (2,687)
S5545

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302-84-1

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free base

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27113-22-0

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http://selleckchem.com/products/6-paradol.html

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841301-32-4

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M  END
>  <Mol_ID> (2,691)
3969

>  <Formula> (2,691)
C15H38N2O9S

>  <MolWeight> (2,691)
422.53522

>  <Cat> (2,691)
S5556

>  <Name> (2,691)
(-)-Sparteine Sulfate

>  <Synonyms> (2,691)
N/A

>  <Target> (2,691)
Sodium Channel

>  <Form> (2,691)
sulfate pentahydrate

>  <CAS> (2,691)
1556278

>  <URL> (2,691)
http://selleckchem.com/products/sparteini-sulfas.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,692)
3973

>  <Formula> (2,692)
C24H35ClO9

>  <MolWeight> (2,692)
502.9823

>  <Cat> (2,692)
S5566

>  <Name> (2,692)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (2,692)
N/A

>  <Target> (2,692)
SGLT

>  <Form> (2,692)
monohydrate

>  <CAS> (2,692)
960404-48-2

>  <URL> (2,692)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5572 Azetidine-2-carboxylic acid.cdx
csChFnd80/07292114262D

  7  7  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,693)
3978

>  <Formula> (2,693)
C4H7NO2

>  <MolWeight> (2,693)
101.10388

>  <Cat> (2,693)
S5572

>  <Name> (2,693)
Azetidine-2-carboxylic acid

>  <Synonyms> (2,693)
N/A

>  <Target> (2,693)
Others

>  <Form> (2,693)
free base

>  <CAS> (2,693)
225452

>  <URL> (2,693)
http://selleckchem.com/products/azetidine-2-carboxylic-acid.html

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/07292114262D

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 56 62  1  0  0  0  0
 26 31  1  0  0  0  0
 21  1  1  1  0  0  0
  8  9  1  0  0  0  0
 25 32  2  0  0  0  0
  8 16  1  6  0  0  0
 29 33  1  6  0  0  0
  3 34  1  6  0  0  0
 10 17  1  6  0  0  0
 34 35  1  0  0  0  0
  2  3  1  0  0  0  0
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 36 37  1  0  0  0  0
 11 18  1  6  0  0  0
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 11 19  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (2,694)
3979

>  <Formula> (2,694)
C46H83N2O17P

>  <MolWeight> (2,694)
967.128181

>  <Cat> (2,694)
S5573

>  <Name> (2,694)
Tilmicosin phosphate

>  <Synonyms> (2,694)
N/A

>  <Target> (2,694)
Anti-infection

>  <Form> (2,694)
phosphate 

>  <CAS> (2,694)
137330-13-3

>  <URL> (2,694)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/07292114262D

 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
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  2  0  0  0  0
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  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,695)
3984

>  <Formula> (2,695)
C7H4O6

>  <MolWeight> (2,695)
184.10306

>  <Cat> (2,695)
S5579

>  <Name> (2,695)
Chelidonic acid

>  <Synonyms> (2,695)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (2,695)
Immunology & Inflammation related

>  <Form> (2,695)
free base

>  <CAS> (2,695)
99-32-1

>  <URL> (2,695)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/07292114262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
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 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (2,696)
3986

>  <Formula> (2,696)
C9H14ClN3O5

>  <MolWeight> (2,696)
279.67756

>  <Cat> (2,696)
S5582

>  <Name> (2,696)
Cytarabine hydrochloride

>  <Synonyms> (2,696)
N/A

>  <Target> (2,696)
DNA/RNA Synthesis

>  <Form> (2,696)
hydrochloride 

>  <CAS> (2,696)
69-74-9

>  <URL> (2,696)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5584 Citronellol.cdx
csChFnd80/07292114262D

 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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,697)
3988

>  <Formula> (2,697)
C10H20O

>  <MolWeight> (2,697)
156.2652

>  <Cat> (2,697)
S5584

>  <Name> (2,697)
Citronellol

>  <Synonyms> (2,697)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (2,697)
Others

>  <Form> (2,697)
free base

>  <CAS> (2,697)
106-22-9

>  <URL> (2,697)
http://selleckchem.com/products/citronellol.html

$$$$
S5586 3-Hydroxycinnamic acid.cdx
csChFnd80/07292114262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4074    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    3.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    5.6181    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
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  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,698)
3990

>  <Formula> (2,698)
C9H8O3

>  <MolWeight> (2,698)
164.15802

>  <Cat> (2,698)
S5586

>  <Name> (2,698)
3-Hydroxycinnamic acid

>  <Synonyms> (2,698)
meta-Coumaric acid, m-Coumaric acid, m-Coumarate

>  <Target> (2,698)
Others

>  <Form> (2,698)
free base

>  <CAS> (2,698)
14755-02-3

>  <URL> (2,698)
http://selleckchem.com/products/3-hydroxycinnamic-acid.html

$$$$
UM-164.cdx
csChFnd80/07292114262D

 45 49  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9784    7.0724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2152    9.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1305    9.0991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5470    1.4253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 34 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,699)
4011

>  <Formula> (2,699)
C30H31F3N8O3S

>  <MolWeight> (2,699)
640.6791496

>  <Cat> (2,699)
S8706

>  <Name> (2,699)
UM-164

>  <Synonyms> (2,699)
N/A

>  <Target> (2,699)
Src,p38 MAPK

>  <Form> (2,699)
free base

>  <CAS> (2,699)
903564-48-7

>  <URL> (2,699)
http://selleckchem.com/products/um-164.html

$$$$

csChFnd80/07292114262D

 27 28  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
   16.9741    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
   16.9741    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
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 14  6  2  0  0  0  0
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 10  8  2  0  0  0  0
 19  8  1  0  0  0  0
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 11  9  2  0  0  0  0
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 26 18  1  0  0  0  0
 25 19  1  0  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,700)
4012

>  <Formula> (2,700)
C21H24O6

>  <MolWeight> (2,700)
372.41166

>  <Cat> (2,700)
S3917

>  <Name> (2,700)
Tetrahydrocurcumin

>  <Synonyms> (2,700)
Tetrahydrodiferuloylmethane

>  <Target> (2,700)
others

>  <CAS> (2,700)
36062-04-1

>  <URL> (2,700)
http://selleckchem.com/products/.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/07292114262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    2.1001    0.0000 O   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  2  0  0  0  0
  3  6  1  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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 10 13  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,701)
4013

>  <Formula> (2,701)
C20H18O6

>  <MolWeight> (2,701)
354.35332

>  <Cat> (2,701)
S3934

>  <Name> (2,701)
Acetyl Resveratrol

>  <Synonyms> (2,701)
N/A

>  <Target> (2,701)
Sirt12

>  <Form> (2,701)
free base

>  <CAS> (2,701)
42206-94-0

>  <URL> (2,701)
http://selleckchem.com/products/.html

$$$$
S3935 Nonivamide.cdx
csChFnd80/07292114262D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3363    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5432    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   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
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    4.8499    1.4005    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
  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,702)
4014

>  <Formula> (2,702)
C17H27NO3

>  <MolWeight> (2,702)
293.40118

>  <Cat> (2,702)
S3935

>  <Name> (2,702)
Nonivamide

>  <Synonyms> (2,702)
?Pseudocapsaicin; Pelargonic acid vanillylamide; Nonanoic acid vanillylamide

>  <Target> (2,702)
TRP Channel

>  <Form> (2,702)
free base

>  <CAS> (2,702)
2444-46-4

>  <URL> (2,702)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/07292114262D

 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
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    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
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 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> (2,703)
4016

>  <Formula> (2,703)
C16H16O3

>  <MolWeight> (2,703)
256.29644

>  <Cat> (2,703)
S3937

>  <Name> (2,703)
Pterostilbene

>  <Synonyms> (2,703)
N/A

>  <Target> (2,703)
autophagy

>  <Form> (2,703)
free base

>  <CAS> (2,703)
537-42-8

>  <URL> (2,703)
http://selleckchem.com/products/.html

$$$$
S3966 Nifuratel.cdx
csChFnd80/07292114262D

 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
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   10.4731    0.7000    0.0000 C   0  0  3  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
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,704)
4017

>  <Formula> (2,704)
C10H11N3O5S

>  <MolWeight> (2,704)
285.27644

>  <Cat> (2,704)
S3966

>  <Name> (2,704)
Nifuratel

>  <Synonyms> (2,704)
N/A

>  <Target> (2,704)
Antibacterial

>  <Form> (2,704)
free base

>  <CAS> (2,704)
4936-47-4

>  <URL> (2,704)
http://selleckchem.com/products/.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/07292114262D

 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
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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> (2,705)
4019

>  <Formula> (2,705)
C9H10N2O5

>  <MolWeight> (2,705)
226.1861

>  <Cat> (2,705)
S4984

>  <Name> (2,705)
2,2'-Cyclouridine

>  <Target> (2,705)
Others

>  <Form> (2,705)
free base

>  <CAS> (2,705)
3736-77-4

>  <URL> (2,705)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/07292114262D

 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
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    0.0000    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,706)
4020

>  <Formula> (2,706)
C6H8N2O2S

>  <MolWeight> (2,706)
172.20492

>  <Cat> (2,706)
S4998

>  <Name> (2,706)
2-Aminobenzenesulfonamide

>  <Synonyms> (2,706)
Orthanilamide

>  <Target> (2,706)
DHPS

>  <CAS> (2,706)
3306-62-5

>  <URL> (2,706)
http://selleckchem.com/products/.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,707)
4022

>  <Formula> (2,707)
C28H23ClF3N7O

>  <MolWeight> (2,707)
565.9767296

>  <Cat> (2,707)
S5205

>  <Name> (2,707)
Nilotinib hydrochloride

>  <Synonyms> (2,707)
AMN-107 HCl

>  <Target> (2,707)
Bcr-Abl

>  <Form> (2,707)
hydrochloride 

>  <CAS> (2,707)
923288-95-3

>  <URL> (2,707)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,708)
4024

>  <Formula> (2,708)
C22H23ClN4O7S

>  <MolWeight> (2,708)
522.95862

>  <Cat> (2,708)
S5240

>  <Name> (2,708)
lenvatinib Mesylate

>  <Synonyms> (2,708)
N/A

>  <Target> (2,708)
VEGFR

>  <Form> (2,708)
Mesylate

>  <CAS> (2,708)
 857890-39-2

>  <URL> (2,708)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5247 Selamectin.cdx
csChFnd80/07292114262D

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 13  5  1  0  0  0  0
 30  5  2  0  0  0  0
  8  6  2  0  0  0  0
  7 18  1  0  0  0  0
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  7 38  1  1  0  0  0
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 45  8  1  0  0  0  0
 28  9  1  0  0  0  0
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 46 24  1  0  0  0  0
 26 24  2  0  0  0  0
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 31 29  1  0  0  0  0
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M  END
>  <Mol_ID> (2,709)
4025

>  <Formula> (2,709)
C43H63NO11

>  <MolWeight> (2,709)
769.96042

>  <Cat> (2,709)
S5247

>  <Name> (2,709)
Selamectin

>  <Synonyms> (2,709)
N/A

>  <Target> (2,709)
others

>  <Form> (2,709)
free base

>  <CAS> (2,709)
 220119-17-5

>  <URL> (2,709)
http://selleckchem.com/products/.html

$$$$
S5265 TBB.cdx
csChFnd80/07292114262D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.2006    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
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  4  2  1  0  0  0  0
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 10  3  1  0  0  0  0
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 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,710)
4027

>  <Formula> (2,710)
C6HBr4N3

>  <MolWeight> (2,710)
434.70824

>  <Cat> (2,710)
S5265

>  <Name> (2,710)
TBB

>  <Synonyms> (2,710)
4,5,6,7-tetrabromobenzotriazole 

>  <Target> (2,710)
Casein Kinase

>  <CAS> (2,710)
17374-26-4

>  <URL> (2,710)
http://selleckchem.com/products/tbb.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/07292114262D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0480    0.0000 C   0  0  3  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
M  END
>  <Mol_ID> (2,711)
4028

>  <Formula> (2,711)
C19H26ClNO2

>  <MolWeight> (2,711)
335.86824

>  <Cat> (2,711)
S5267

>  <Name> (2,711)
Nylidrin Hydrochloride

>  <Synonyms> (2,711)
Buphenine hydrochloride

>  <Target> (2,711)
¦Â-adrenergic receptor

>  <Form> (2,711)
hydrochloride 

>  <CAS> (2,711)
849-55-8

>  <URL> (2,711)
http://selleckchem.com/products/.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/07292114262D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.6282    8.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    8.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    4.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926    6.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1299    6.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 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> (2,712)
4029

>  <Formula> (2,712)
C22H28FN4O6P

>  <MolWeight> (2,712)
494.4530842

>  <Cat> (2,712)
S5272

>  <Name> (2,712)
Toceranib phosphate

>  <Synonyms> (2,712)
SU11654

>  <Target> (2,712)
PDGFR¦Â

>  <Form> (2,712)
phosphate 

>  <CAS> (2,712)
874819-74-6

>  <URL> (2,712)
http://selleckchem.com/products/.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/07292114262D

 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
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    4.0537    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  6  0  0  0
 11  1  1  0  0  0  0
  4  2  1  0  0  0  0
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 10  3  1  0  0  0  0
 12  3  1  0  0  0  0
  5  4  2  0  0  0  0
  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
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 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
 18 26  1  6  0  0  0
 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> (2,713)
4035

>  <Formula> (2,713)
C15H18N8O5

>  <MolWeight> (2,713)
390.35402

>  <Cat> (2,713)
S5358

>  <Name> (2,713)
Regadenoson

>  <Synonyms> (2,713)
CVT-3146, Lexiscan

>  <Target> (2,713)
Adenosine Receptor

>  <Form> (2,713)
free base

>  <CAS> (2,713)
313348-27-5  

>  <URL> (2,713)
http://selleckchem.com/products/regadenoson.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/07292114262D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,714)
4038

>  <Formula> (2,714)
C14H19NO

>  <MolWeight> (2,714)
217.30676

>  <Cat> (2,714)
S5369

>  <Name> (2,714)
Ethoxyquin

>  <Form> (2,714)
free base

>  <CAS> (2,714)
91-53-2

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,715)
4039

>  <Formula> (2,715)
C23H28O8

>  <MolWeight> (2,715)
432.46362

>  <Cat> (2,715)
S5373

>  <Name> (2,715)
Pseudolaric Acid B

>  <Synonyms> (2,715)
N/A

>  <Target> (2,715)
p38

>  <Form> (2,715)
S5369

>  <CAS> (2,715)
82508-31-4 

>  <URL> (2,715)
http://selleckchem.com/products/.html

$$$$
ARQ 531.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,716)
4047

>  <Formula> (2,716)
C25H23ClN4O4

>  <MolWeight> (2,716)
478.92752

>  <Cat> (2,716)
S8711

>  <Name> (2,716)
ARQ 531

>  <Synonyms> (2,716)
N/A

>  <Target> (2,716)
BTK

>  <Form> (2,716)
free base

>  <CAS> (2,716)
2095393-15-8

>  <URL> (2,716)
http://selleckchem.com/products/.html

$$$$
BMS-986205.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,717)
4048

>  <Formula> (2,717)
C24H24ClFN2O

>  <MolWeight> (2,717)
410.9115632

>  <Cat> (2,717)
S8629

>  <Synonyms> (2,717)
N/A

>  <Target> (2,717)
IDO1

>  <Form> (2,717)
free base

>  <CAS> (2,717)
1923833-60-6

>  <URL> (2,717)
http://selleckchem.com/products/.html

$$$$
CID16020046 (CID 16020046).cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,718)
4049

>  <Formula> (2,718)
C25H19N3O4

>  <MolWeight> (2,718)
425.43606

>  <Cat> (2,718)
S8694

>  <Name> (2,718)
CID16020046 (CID 16020046)

>  <Synonyms> (2,718)
N/A

>  <Target> (2,718)
GPR55

>  <Form> (2,718)
free base

>  <CAS> (2,718)
834903-43-4

>  <URL> (2,718)
http://selleckchem.com/products/.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,719)
4051

>  <Formula> (2,719)
C42H68O13

>  <MolWeight> (2,719)
780.98152

>  <Cat> (2,719)
S5466

>  <Name> (2,719)
Saikosaponin A

>  <Synonyms> (2,719)
N/A

>  <Target> (2,719)
NF-¦ÊB

>  <Form> (2,719)
free base

>  <CAS> (2,719)
20736-09-8

>  <URL> (2,719)
http://selleckchem.com/products/.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,720)
4053

>  <Formula> (2,720)
C34H48N2O10S

>  <MolWeight> (2,720)
676.81732

>  <Cat> (2,720)
S5493

>  <Name> (2,720)
Atropine sulfate

>  <Synonyms> (2,720)
Sulfatropinol

>  <Target> (2,720)
Muscarinic AChR

>  <Form> (2,720)
sulfate 

>  <CAS> (2,720)
 55-48-1

>  <URL> (2,720)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/07292114262D

 18 19  0  0  0  0  0  0  0  0999 V2000
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   10.2395    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    4.2571    0.0000 O   0  5  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
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 10 11  1  0  0  0  0
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 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,721)
4054

>  <Formula> (2,721)
C10H7N3O4S

>  <MolWeight> (2,721)
265.24528

>  <Cat> (2,721)
S5394

>  <Name> (2,721)
 Tizoxanide

>  <Target> (2,721)
HCV Protease

>  <Form> (2,721)
free base

>  <CAS> (2,721)
173903-47-4

>  <URL> (2,721)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5651 Dexrazoxane.cdx
csChFnd80/07292114262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4220    2.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2090    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6310    4.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
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 16 19  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,722)
4057

>  <Formula> (2,722)
C11H16N4O4

>  <MolWeight> (2,722)
268.26914

>  <Cat> (2,722)
S5651

>  <Name> (2,722)
Dexrazoxane

>  <Synonyms> (2,722)
ICRF-187

>  <Target> (2,722)
Others

>  <Form> (2,722)
free base

>  <CAS> (2,722)
24584-09-6

>  <URL> (2,722)
http://selleckchem.com/products/dexrazoxane.html

$$$$
S4653 L-Ornithine hydrochloride.cdx
csChFnd80/07292114262D

 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
    6.0622    3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    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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  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,723)
4060

>  <Formula> (2,723)
C5H13ClN2O2

>  <MolWeight> (2,723)
168.62192

>  <Cat> (2,723)
S4653

>  <Name> (2,723)
L-Ornithine hydrochloride

>  <Form> (2,723)
hydrochloride 

>  <CAS> (2,723)
3184-13-2

$$$$
S5494 Salbutamol.cdx
csChFnd80/07292114262D

 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
    6.0601    2.7970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8439    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    1.2111    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9107    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  1  3  1  0  0  0  0
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  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
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,724)
4061

>  <Formula> (2,724)
C13H21NO3

>  <MolWeight> (2,724)
239.31074

>  <Cat> (2,724)
S5494

>  <Name> (2,724)
Salbutamol

>  <Synonyms> (2,724)
Albuterol; AH-3365

>  <Target> (2,724)
¦Â-adrenergic receptor

>  <Form> (2,724)
free base

>  <CAS> (2,724)
18559-94-9

>  <URL> (2,724)
http://selleckchem.com/products/.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/07292114262D

 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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    3.3449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6922    1.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8356    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  1  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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 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
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M  END
>  <Mol_ID> (2,725)
4064

>  <Formula> (2,725)
C9H8ClN5S

>  <MolWeight> (2,725)
253.71132

>  <Cat> (2,725)
S5537

>  <Name> (2,725)
Tizanidine

>  <CAS> (2,725)
51322-75-9

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/07292114262D

 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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    4.5792    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,726)
4066

>  <Formula> (2,726)
C7H5N3O2

>  <MolWeight> (2,726)
163.1335

>  <Cat> (2,726)
S5542

>  <Name> (2,726)
7-Nitroindazole

>  <Synonyms> (2,726)
N/A

>  <Target> (2,726)
neuronal?nitric oxide synthase

>  <Form> (2,726)
free base

>  <CAS> (2,726)
2942-42-9

>  <URL> (2,726)
http://selleckchem.com/products/.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (2,727)
4075

>  <Formula> (2,727)
C30H34N8O3

>  <MolWeight> (2,727)
554.64276

>  <Cat> (2,727)
S8724

>  <Name> (2,727)
Lazertinib (YH25448,GNS-1480)

>  <Form> (2,727)
free base

>  <CAS> (2,727)
1903008-80-9

$$$$
S5353 Cefpiramide sodium.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,728)
4076

>  <Formula> (2,728)
C25H23N8NaO7S2

>  <MolWeight> (2,728)
634.61929

>  <Cat> (2,728)
S5353

>  <Name> (2,728)
Cefpiramide sodium

>  <CAS> (2,728)
74849-93-7 

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,729)
4082

>  <Formula> (2,729)
C9H10O5

>  <MolWeight> (2,729)
198.1727

>  <Cat> (2,729)
S5550

>  <Name> (2,729)
Ethyl gallate

>  <Synonyms> (2,729)
N/A

>  <Target> (2,729)
NF-¦ÊB

>  <CAS> (2,729)
831-61-8

>  <URL> (2,729)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,730)
4086

>  <Formula> (2,730)
C35H49N11O9S2

>  <MolWeight> (2,730)
831.96186

>  <Cat> (2,730)
P1011

>  <Name> (2,730)
Eptifibatide Acetate

>  <Form> (2,730)
Acetate

>  <CAS> (2,730)
148031-34-9

$$$$

csChFnd80/07292114262D

 68 70  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,731)
4088

>  <Formula> (2,731)
C43H67N11O12S2

>  <MolWeight> (2,731)
994.18858

>  <Cat> (2,731)
P1025

>  <Name> (2,731)
Atosiban Acetate

>  <Form> (2,731)
Acetate

>  <CAS> (2,731)
90779-69-4

>  <URL> (2,731)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,732)
4091

>  <Formula> (2,732)
C59H84N16O12

>  <MolWeight> (2,732)
1209.39826

>  <Cat> (2,732)
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>  <Name> (2,732)
Leuprorelin Acetate

>  <Target> (2,732)
5-alpha Reductase

>  <CAS> (2,732)
53714-56-0

>  <URL> (2,732)
http://selleckchem.com/products/leuprorelin-acetate.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,733)
4094

>  <Formula> (2,733)
C52H75N13O14

>  <MolWeight> (2,733)
1106.2306

>  <Cat> (2,733)
P1085

>  <Name> (2,733)
Angiotensin II human Acetate

>  <Target> (2,733)
Gq

>  <CAS> (2,733)
68521-88-0

>  <URL> (2,733)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,734)
4096

>  <Formula> (2,734)
C48H68N14O14S2

>  <MolWeight> (2,734)
1129.26892

>  <Cat> (2,734)
P1084

>  <Name> (2,734)
Desmopressin Acetate

>  <Synonyms> (2,734)
DDAVP

>  <Target> (2,734)
V2 receptors

>  <CAS> (2,734)
16679-58-6(free base)

$$$$
Azasetron hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,735)
4097

>  <Formula> (2,735)
C17H21Cl2N3O3

>  <MolWeight> (2,735)
386.27294

>  <Cat> (2,735)
S2106

>  <Name> (2,735)
Azasetron HCl

>  <Synonyms> (2,735)
N/A

>  <Target> (2,735)
5-HT Receptor

>  <Form> (2,735)
HCl

>  <CAS> (2,735)
123040-16-4

>  <URL> (2,735)
http://www.selleckchem.com/products/azasetron-hcl.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,736)
4098

>  <Formula> (2,736)
C22H24N2O7S

>  <MolWeight> (2,736)
460.50016

>  <Cat> (2,736)
S8034

>  <Name> (2,736)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (2,736)
N/A

>  <Target> (2,736)
PDE

>  <Form> (2,736)
Free Base

>  <CAS> (2,736)
608141-41-9

>  <URL> (2,736)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
Edoxaban.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,737)
4100

>  <Formula> (2,737)
C31H40ClN7O8S2

>  <MolWeight> (2,737)
738.2744

>  <Cat> (2,737)
S7280

>  <Name> (2,737)
Edoxaban

>  <Synonyms> (2,737)
DU-176b

>  <Target> (2,737)
Factor Xa

>  <Form> (2,737)
Tosylate hydrate

>  <CAS> (2,737)
1229194-11-9

>  <URL> (2,737)
http://www.selleckchem.com/products/edoxaban.html

$$$$
S9330 6-Hydroxy-4-methylcoumarin.cdx
csChFnd80/07292114262D

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    6.0709    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,738)
4102

>  <Formula> (2,738)
C10H8O3

>  <MolWeight> (2,738)
176.16872

>  <Cat> (2,738)
S9330

>  <Name> (2,738)
6-Hydroxy-4-methylcoumarin

>  <Target> (2,738)
Others

>  <Form> (2,738)
free base

>  <CAS> (2,738)
 2373-31-1

$$$$
S9347 Allitol.cdx
csChFnd80/07292114262D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (2,739)
4108

>  <Formula> (2,739)
C6H14O6

>  <MolWeight> (2,739)
182.17176

>  <Cat> (2,739)
S9347

>  <Name> (2,739)
Allitol

>  <Form> (2,739)
free base

>  <CAS> (2,739)
488-44-8

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (2,740)
4112

>  <Formula> (2,740)
C8H6N2O

>  <MolWeight> (2,740)
146.14604

>  <Cat> (2,740)
S9360

>  <Name> (2,740)
4-Hydroxyquinazoline

>  <Form> (2,740)
free base

>  <CAS> (2,740)
491-36-1

$$$$
S9361 Coumarin-3-carboxylic acid.cdx
csChFnd80/07292114262D

 14 15  0  0  0  0  0  0  0  0999 V2000
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 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,741)
4113

>  <Formula> (2,741)
C10H6O4

>  <MolWeight> (2,741)
190.15224

>  <Cat> (2,741)
S9361

>  <Name> (2,741)
Coumarin-3-carboxylic acid

>  <Form> (2,741)
free base

>  <CAS> (2,741)
531-81-7

$$$$
S9364 6-Hydroxycoumarin.cdx
csChFnd80/07292114262D

 12 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,742)
4115

>  <Formula> (2,742)
C9H6O3

>  <MolWeight> (2,742)
162.14214

>  <Cat> (2,742)
S9364

>  <Name> (2,742)
6-Hydroxycoumarin

>  <Form> (2,742)
free base

>  <CAS> (2,742)
6093-68-1

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/07292114262D

 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
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  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,743)
4117

>  <Formula> (2,743)
C10H14N5O7P

>  <MolWeight> (2,743)
347.221221

>  <Cat> (2,743)
S9366

>  <Name> (2,743)
5'-Adenylic acid

>  <Form> (2,743)
free base

>  <CAS> (2,743)
61-19-8

$$$$
S9368 ADP.cdx
csChFnd80/07292114262D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,744)
4119

>  <Formula> (2,744)
C10H15N5O10P2

>  <MolWeight> (2,744)
427.201122

>  <Cat> (2,744)
S9368

>  <Name> (2,744)
ADP

>  <Form> (2,744)
free base

>  <CAS> (2,744)
58-64-0

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/07292114262D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,745)
4123

>  <Formula> (2,745)
C15H24N2O2

>  <MolWeight> (2,745)
264.36326

>  <Cat> (2,745)
S9384

>  <Name> (2,745)
Sophocarpine Monohydrate

>  <Form> (2,745)
free base

>  <CAS> (2,745)
 145572-44-7

$$$$
S9387 Maackiain.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,746)
4125

>  <Formula> (2,746)
C16H12O5

>  <MolWeight> (2,746)
284.26348

>  <Cat> (2,746)
S9387

>  <Name> (2,746)
Maackiain

>  <CAS> (2,746)
19908-48-6

$$$$
S9392 Praeruptorin B.cdx
csChFnd80/07292114262D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,747)
4126

>  <Formula> (2,747)
C24H26O7

>  <MolWeight> (2,747)
426.45904

>  <Cat> (2,747)
S9392

>  <Name> (2,747)
Praeruptorin B

>  <CAS> (2,747)
81740-07-0

$$$$
S9395 N-Benzoyl-(2R,3S)-3-phenylisoserine.cdx
csChFnd80/07292114262D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,748)
4128

>  <Formula> (2,748)
C16H15NO4

>  <MolWeight> (2,748)
285.2946

>  <Cat> (2,748)
S9395

>  <Name> (2,748)
N-Benzoyl-(2R,3S)-3-phenylisoserine

>  <Form> (2,748)
free base

>  <CAS> (2,748)
132201-33-3

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/07292114262D

 53 56  0  0  0  0  0  0  0  0999 V2000
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 3,6'-Disinapoyl sucrose

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139891-98-8

$$$$
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>  <MolWeight> (2,750)
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>  <Cat> (2,750)
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free base

>  <CAS> (2,750)
1258-84-0

$$$$
S9406 Sauchinone.cdx
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>  <Cat> (2,751)
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>  <Name> (2,751)
Sauchinone

>  <CAS> (2,751)
177931-17-8

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,752)
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>  <Formula> (2,752)
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>  <MolWeight> (2,752)
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>  <Cat> (2,752)
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>  <Name> (2,752)
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>  <Form> (2,752)
free base

>  <CAS> (2,752)
28282-25-9

$$$$
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M  END
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>  <MolWeight> (2,761)
286.27936

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S9428

>  <Name> (2,761)
Brazilin

>  <Form> (2,761)
free base

>  <CAS> (2,761)
474-07-7

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,762)
4160

>  <Formula> (2,762)
C22H24NO4+

>  <MolWeight> (2,762)
366.43026

>  <Cat> (2,762)
S9431

>  <Name> (2,762)
Dehydrocorydalin

>  <Form> (2,762)
free base

>  <CAS> (2,762)
30045-16-0

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,763)
4161

>  <Formula> (2,763)
C22H34O3

>  <MolWeight> (2,763)
346.50356

>  <Cat> (2,763)
S9432

>  <Name> (2,763)
Ginkgolic Acid

>  <Form> (2,763)
free base

>  <CAS> (2,763)
22910-60-7

$$$$
S9434 8-Gingerol.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,764)
4162

>  <Formula> (2,764)
C19H30O4

>  <MolWeight> (2,764)
322.4391

>  <Cat> (2,764)
S9434

>  <Name> (2,764)
Gingerol

>  <Form> (2,764)
free base

>  <CAS> (2,764)
23513-08-8

$$$$
S9442 Bergaptol.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,765)
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>  <Formula> (2,765)
C11H6O4

>  <MolWeight> (2,765)
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>  <Cat> (2,765)
S9442

>  <Name> (2,765)
Bergaptol

>  <Form> (2,765)
free base

>  <CAS> (2,765)
486-60-2

$$$$

csChFnd80/07292114262D

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  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,766)
4180

>  <Formula> (2,766)
C10H14N4O2

>  <MolWeight> (2,766)
222.24376

>  <Cat> (2,766)
S5836

>  <Name> (2,766)
IBMX

>  <Synonyms> (2,766)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (2,766)
PDE

>  <Form> (2,766)
Free Base

>  <CAS> (2,766)
28822-58-4

>  <URL> (2,766)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/07292114262D

 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> (2,767)
4183

>  <Formula> (2,767)
C10H12N2O3

>  <MolWeight> (2,767)
208.21388

>  <Cat> (2,767)
S5839

>  <Name> (2,767)
L-Kynurenine

>  <Synonyms> (2,767)
(S)-Kynurenine

>  <Target> (2,767)
Others

>  <Form> (2,767)
Free Base

>  <CAS> (2,767)
2922-83-0

>  <URL> (2,767)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/07292114262D

 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> (2,768)
4184

>  <Formula> (2,768)
C4H11Cl2N2O2P

>  <MolWeight> (2,768)
221.022101

>  <Cat> (2,768)
S5840

>  <Name> (2,768)
Palifosfamide

>  <Synonyms> (2,768)
ZIO-201, Isophosphamide mustard

>  <Target> (2,768)
DNA alkylator

>  <Form> (2,768)
Free Base

>  <CAS> (2,768)
31645-39-3

>  <URL> (2,768)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/07292114262D

 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> (2,769)
4185

>  <Formula> (2,769)
C11H14ClNO3

>  <MolWeight> (2,769)
243.68676

>  <Cat> (2,769)
S5841

>  <Name> (2,769)
DKM 2-93

>  <Synonyms> (2,769)
N/A

>  <Target> (2,769)
E1 Activating

>  <Form> (2,769)
Free Base

>  <CAS> (2,769)
65836-72-8

>  <URL> (2,769)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/07292114262D

 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> (2,770)
4189

>  <Formula> (2,770)
C15H12O

>  <MolWeight> (2,770)
208.25518

>  <Cat> (2,770)
S5845

>  <Name> (2,770)
Chalcone

>  <Synonyms> (2,770)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (2,770)
Others

>  <Form> (2,770)
Free Base

>  <CAS> (2,770)
94-41-7

>  <URL> (2,770)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/07292114262D

 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> (2,771)
4191

>  <Formula> (2,771)
C16H14O2

>  <MolWeight> (2,771)
238.28116

>  <Cat> (2,771)
S5851

>  <Name> (2,771)
4'-Methoxychalcone

>  <Synonyms> (2,771)
N/A

>  <Target> (2,771)
Others

>  <Form> (2,771)
Free Base

>  <CAS> (2,771)
959-23-9

>  <URL> (2,771)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/07292114262D

 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> (2,772)
4196

>  <Formula> (2,772)
C13H13N3O4

>  <MolWeight> (2,772)
275.26002

>  <Cat> (2,772)
S5863

>  <Name> (2,772)
Metronidazole Benzoate

>  <Synonyms> (2,772)
Benzoyl metronidazole

>  <Target> (2,772)
Anti-infection

>  <Form> (2,772)
Benzoate

>  <CAS> (2,772)
13182-89-3

>  <URL> (2,772)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/07292114262D

 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
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 14  9  2  0  0  0  0
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M  END
>  <Mol_ID> (2,773)
4201

>  <Formula> (2,773)
C18H17NO5

>  <MolWeight> (2,773)
327.33128

>  <Cat> (2,773)
S5871

>  <Name> (2,773)
Trans-Tranilast

>  <Form> (2,773)
Free Base

>  <CAS> (2,773)
70806-55-2

$$$$

csChFnd80/07292114262D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,774)
4202

>  <Formula> (2,774)
C24H32O4

>  <MolWeight> (2,774)
384.50848

>  <Cat> (2,774)
S5872

>  <Name> (2,774)
17-Beta-Estradiol-3,17-Dipropionate

>  <Form> (2,774)
Free Base

>  <CAS> (2,774)
113-38-2

$$$$

csChFnd80/07292114262D

 30 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,775)
4203

>  <Formula> (2,775)
C17H28BrNO7

>  <MolWeight> (2,775)
438.31072

>  <Cat> (2,775)
S5873

>  <Name> (2,775)
Scopolamine HBr trihydrate

>  <Form> (2,775)
HBr trihydrate

>  <CAS> (2,775)
6533-68-2

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (2,776)
4206

>  <Formula> (2,776)
C48H52F2O11S2

>  <MolWeight> (2,776)
907.0466864

>  <Cat> (2,776)
S5901

>  <Name> (2,776)
Canagliflozin hemihydrate

>  <Synonyms> (2,776)
N/A

>  <Target> (2,776)
SGLT

>  <Form> (2,776)
hemihydrate

>  <CAS> (2,776)
928672-86-0

>  <URL> (2,776)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

$$$$

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>  <Mol_ID> (2,777)
4208

>  <Formula> (2,777)
C16H15N3O3

>  <MolWeight> (2,777)
297.3086

>  <Cat> (2,777)
S5903

>  <Name> (2,777)
JANEX-1

>  <Synonyms> (2,777)
WHI-P131

>  <Target> (2,777)
JAK

>  <Form> (2,777)
Free Base

>  <CAS> (2,777)
202475-60-3

>  <URL> (2,777)
http://www.selleckchem.com/products/janex-1.html

$$$$

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>  <Mol_ID> (2,778)
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>  <Formula> (2,778)
C8H16N2O4

>  <MolWeight> (2,778)
204.22364

>  <Cat> (2,778)
S5905

>  <Name> (2,778)
Suberohydroxamic acid

>  <Synonyms> (2,778)
suberic bishydroxamic acid

>  <Target> (2,778)
HDAC

>  <Form> (2,778)
Free Base

>  <CAS> (2,778)
38937-66-5

>  <URL> (2,778)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

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>  <Mol_ID> (2,779)
4216

>  <Formula> (2,779)
C21H16N2O2S

>  <MolWeight> (2,779)
360.42894

>  <Cat> (2,779)
S5913

>  <Name> (2,779)
Cambinol

>  <Synonyms> (2,779)
N/A

>  <Target> (2,779)
TNF-alpha

>  <Form> (2,779)
Free Base

>  <CAS> (2,779)
14513-15-6

>  <URL> (2,779)
http://www.selleckchem.com/products/cambinol.html

$$$$

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>  <Mol_ID> (2,780)
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>  <Formula> (2,780)
C15H12N2O

>  <MolWeight> (2,780)
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>  <Cat> (2,780)
S5915

>  <Name> (2,780)
OAC2

>  <Synonyms> (2,780)
N/A

>  <Target> (2,780)
Others

>  <Form> (2,780)
Free Base

>  <CAS> (2,780)
6019-39-2

>  <URL> (2,780)
http://www.selleckchem.com/products/oac2.html

$$$$

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>  <Formula> (2,781)
C22H26N4O3

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>  <Name> (2,781)
GSK 5959

>  <Synonyms> (2,781)
N/A

>  <Target> (2,781)
Epigenetic Reader Do

>  <Form> (2,781)
Free Base

>  <CAS> (2,781)
901245-65-6

>  <URL> (2,781)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

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M  END
>  <Mol_ID> (2,782)
4220

>  <Formula> (2,782)
C22H23N5O2

>  <MolWeight> (2,782)
389.45032

>  <Cat> (2,782)
S5917

>  <Name> (2,782)
Solcitinib

>  <Synonyms> (2,782)
GLPG0778, GSK2586184

>  <Target> (2,782)
JAK

>  <Form> (2,782)
Free Base

>  <CAS> (2,782)
1206163-45-2

>  <URL> (2,782)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,783)
4221

>  <Formula> (2,783)
C22H15FN4O2S

>  <MolWeight> (2,783)
418.4435032

>  <Cat> (2,783)
S5918

>  <Name> (2,783)
CAY10602

>  <Synonyms> (2,783)
N/A

>  <Target> (2,783)
Sirtuin

>  <Form> (2,783)
Free Base

>  <CAS> (2,783)
374922-43-7

>  <URL> (2,783)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/07292114262D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,784)
4222

>  <Formula> (2,784)
C18H22ClN5S

>  <MolWeight> (2,784)
375.91878

>  <Cat> (2,784)
S5919

>  <Name> (2,784)
KHS101 hydrochloride

>  <Synonyms> (2,784)
N/A

>  <Target> (2,784)
Microtubule Associat

>  <Form> (2,784)
hydrochloride

>  <CAS> (2,784)
1784282-12-7

>  <URL> (2,784)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/07292114262D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,785)
4223

>  <Formula> (2,785)
C24H24N2O3

>  <MolWeight> (2,785)
388.45896

>  <Cat> (2,785)
S5920

>  <Name> (2,785)
CA-5f

>  <Synonyms> (2,785)
N/A

>  <Target> (2,785)
Autophagy

>  <Form> (2,785)
Free Base

>  <CAS> (2,785)
1370032-19-1

>  <URL> (2,785)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/07292114262D

 17 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,786)
4228

>  <Formula> (2,786)
C11H16ClN5

>  <MolWeight> (2,786)
253.73124

>  <Cat> (2,786)
S5927

>  <Name> (2,786)
Proguanil

>  <Synonyms> (2,786)
chlorguanide, chloroguanide

>  <Target> (2,786)
Anti-infection

>  <Form> (2,786)
Free Base

>  <CAS> (2,786)
500-92-5

>  <URL> (2,786)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/07292114262D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  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
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,787)
4229

>  <Formula> (2,787)
C15H22O

>  <MolWeight> (2,787)
218.33458

>  <Cat> (2,787)
S5928

>  <Name> (2,787)
Zerumbone

>  <Synonyms> (2,787)
N/A

>  <Target> (2,787)
Others

>  <Form> (2,787)
Free Base

>  <CAS> (2,787)
471-05-6

>  <URL> (2,787)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/07292114262D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  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
  6 12  1  0  0  0  0
  3 13  2  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
M  END
>  <Mol_ID> (2,788)
4230

>  <Formula> (2,788)
C13H22O4

>  <MolWeight> (2,788)
242.31138

>  <Cat> (2,788)
S5929

>  <Name> (2,788)
4-Octyl Itaconate

>  <Synonyms> (2,788)
N/A

>  <Target> (2,788)
Nrf2

>  <Form> (2,788)
Free Base

>  <CAS> (2,788)
3133-16-2

>  <URL> (2,788)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/07292114262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8180    3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    2.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116    3.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6058    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2786    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7862    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  3  2  1  1  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
 14  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
  7 19  1  1  0  0  0
 17  9  2  0  0  0  0
 16 10  1  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  2  0  0  0  0
 18 15  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,789)
4231

>  <Formula> (2,789)
C14H18Cl2N2O

>  <MolWeight> (2,789)
301.21152

>  <Cat> (2,789)
S5930

>  <Name> (2,789)
PNU 282987

>  <Synonyms> (2,789)
N/A

>  <Target> (2,789)
AChR

>  <Form> (2,789)
Free Base

>  <CAS> (2,789)
123464-89-1

>  <URL> (2,789)
http://www.selleckchem.com/products/pnu-282987.html

$$$$

csChFnd80/07292114262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4385    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    4.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8857    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  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
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 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
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,790)
4232

>  <Formula> (2,790)
C18H15NO4

>  <MolWeight> (2,790)
309.316

>  <Cat> (2,790)
S5931

>  <Name> (2,790)
BQCA

>  <Synonyms> (2,790)
benzylquinolone carboxylic acid

>  <Target> (2,790)
AChR

>  <Form> (2,790)
Free Base

>  <CAS> (2,790)
338747-41-4

>  <URL> (2,790)
http://www.selleckchem.com/products/bqca.html

$$$$

csChFnd80/07292114262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.9089    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    2.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.6465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 17  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,791)
4233

>  <Formula> (2,791)
C13H15N3O2S

>  <MolWeight> (2,791)
277.3421

>  <Cat> (2,791)
S5933

>  <Name> (2,791)
K 858

>  <Synonyms> (2,791)
N/A

>  <Target> (2,791)
Kinesin

>  <Form> (2,791)
Free Base

>  <CAS> (2,791)
72926-24-0

>  <URL> (2,791)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/07292114262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1249    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9176    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3425    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1922    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  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
 14 15  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,792)
4235

>  <Formula> (2,792)
C19H33NO2

>  <MolWeight> (2,792)
307.47082

>  <Cat> (2,792)
S5950

>  <Name> (2,792)
Fingolimod

>  <Form> (2,792)
Free Base

>  <CAS> (2,792)
162359-55-9

$$$$

csChFnd80/07292114262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3982    2.8093    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,793)
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>  <Formula> (2,793)
C13H25NO

>  <MolWeight> (2,793)
211.3437

>  <Cat> (2,793)
S6122

>  <Name> (2,793)
N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide

>  <Form> (2,793)
Free Base

>  <CAS> (2,793)
39711-79-0

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (2,794)
4238

>  <Formula> (2,794)
C17H16N4O2S2

>  <MolWeight> (2,794)
372.46454

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S7302

>  <Name> (2,794)
TEPP-46 (ML265, CID-44246499, NCGC00186528)

>  <Synonyms> (2,794)
N/A

>  <Target> (2,794)
PKM

>  <Form> (2,794)
Free Base

>  <CAS> (2,794)
1221186-53-3

>  <URL> (2,794)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/07292114262D

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4240

>  <Formula> (2,795)
C25H21F3N6O3S

>  <MolWeight> (2,795)
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>  <Cat> (2,795)
S7965

>  <Name> (2,795)
PLX8394

>  <Synonyms> (2,795)
N/A

>  <Target> (2,795)
Raf

>  <Form> (2,795)
Free Base

>  <CAS> (2,795)
1393466-87-9

>  <URL> (2,795)
http://www.selleckchem.com/products/plx8394.html

$$$$

csChFnd80/07292114262D

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>  <Formula> (2,796)
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>  <MolWeight> (2,796)
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>  <Cat> (2,796)
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>  <Name> (2,796)
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>  <Synonyms> (2,796)
N/A

>  <Target> (2,796)
Chk

>  <Form> (2,796)
Free Base

>  <CAS> (2,796)
1196541-47-5

>  <URL> (2,796)
http://www.selleckchem.com/products/gdc-0575.html

$$$$

csChFnd80/07292114262D

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1446261-44-4

>  <URL> (2,797)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (2,798)
4247

>  <Formula> (2,798)
C29H29FN4O

>  <MolWeight> (2,798)
468.5651632

>  <Cat> (2,798)
S8609

>  <Name> (2,798)
Derazantinib(ARQ-087)

>  <Synonyms> (2,798)
N/A

>  <Target> (2,798)
FGFR

>  <Form> (2,798)
Free Base

>  <CAS> (2,798)
1234356-69-4

>  <URL> (2,798)
http://www.selleckchem.com/products/derazantinib.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,799)
4248

>  <Formula> (2,799)
C13H12ClN3O2

>  <MolWeight> (2,799)
277.70628

>  <Cat> (2,799)
S8641

>  <Name> (2,799)
Nec-1s (7-Cl-O-Nec1)

>  <Synonyms> (2,799)
Necrostatin-1 stable

>  <Target> (2,799)
TNF-alpha

>  <Form> (2,799)
Free Base

>  <CAS> (2,799)
852391-15-2

>  <URL> (2,799)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (2,800)
4249

>  <Formula> (2,800)
C24H18ClN3O3

>  <MolWeight> (2,800)
431.87102

>  <Cat> (2,800)
S8654

>  <Name> (2,800)
ex229 (compound 991)

>  <Synonyms> (2,800)
N/A

>  <Target> (2,800)
AMPK

>  <Form> (2,800)
Free Base

>  <CAS> (2,800)
1219739-36-2

>  <URL> (2,800)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (2,801)
4251

>  <Formula> (2,801)
C34H34Cl2F3NO3

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2098546-05-3

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1820889-23-3

>  <URL> (2,803)
http://www.selleckchem.com/products/incb057643.html

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CDK

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1414943-88-6

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>  <Formula> (2,806)
C20H16N4O

>  <MolWeight> (2,806)
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>  <Target> (2,806)
ATM/ATR

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Free Base

>  <CAS> (2,806)
No CAS

>  <URL> (2,806)
http://www.selleckchem.com/products/az32.html

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>  <Formula> (2,807)
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>  <MolWeight> (2,807)
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Free Base

>  <CAS> (2,807)
1570496-34-2

>  <URL> (2,807)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

$$$$

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>  <Synonyms> (2,808)
N/A

>  <Target> (2,808)
PI3K

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1225037-39-7

>  <URL> (2,808)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

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>  <MolWeight> (2,809)
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>  <Synonyms> (2,809)
N/A

>  <Target> (2,809)
EGFR

>  <Form> (2,809)
Free Base

>  <CAS> (2,809)
1557267-42-1

>  <URL> (2,809)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

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>  <Formula> (2,810)
C30H30O12

>  <MolWeight> (2,810)
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>  <Cat> (2,810)
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>  <Name> (2,810)
PHY34

>  <Synonyms> (2,810)
N/A

>  <Target> (2,810)
Autophagy

>  <Form> (2,810)
Free Base

>  <CAS> (2,810)
2130033-55-3

>  <URL> (2,810)
http://www.selleckchem.com/products/phy34.html

$$$$

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>  <Formula> (2,811)
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>  <MolWeight> (2,811)
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>  <Synonyms> (2,811)
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>  <Target> (2,811)
Raf

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>  <CAS> (2,811)
1800398-38-2

>  <URL> (2,811)
http://www.selleckchem.com/products/lxh254.html

$$$$

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>  <Formula> (2,812)
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>  <MolWeight> (2,812)
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>  <Cat> (2,812)
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>  <Synonyms> (2,812)
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>  <Target> (2,812)
Rho

>  <Form> (2,812)
Free Base

>  <CAS> (2,812)
2097938-73-1

>  <URL> (2,812)
http://www.selleckchem.com/products/mbq-167.html

$$$$

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M  END
>  <Mol_ID> (2,813)
4264

>  <Formula> (2,813)
C17H22N4O3S2

>  <MolWeight> (2,813)
394.51158

>  <Cat> (2,813)
S8750

>  <Name> (2,813)
NGI-1(ML414)

>  <Synonyms> (2,813)
N/A

>  <Target> (2,813)
Others

>  <Form> (2,813)
Free Base

>  <CAS> (2,813)
790702-57-7

>  <URL> (2,813)
http://www.selleckchem.com/products/ngi-1ml414.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,814)
4266

>  <Formula> (2,814)
C19H15N3O6S

>  <MolWeight> (2,814)
413.4039

>  <Cat> (2,814)
S8754

>  <Name> (2,814)
Alofanib(RPT835)

>  <Synonyms> (2,814)
N/A

>  <Target> (2,814)
FGFR

>  <Form> (2,814)
Free Base

>  <CAS> (2,814)
1612888-66-0

>  <URL> (2,814)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (2,815)
4268

>  <Formula> (2,815)
C24H21BrFN5O2

>  <MolWeight> (2,815)
510.3582432

>  <Cat> (2,815)
S8757

>  <Name> (2,815)
Ripretinib (DCC-2618)

>  <Synonyms> (2,815)
N/A

>  <Target> (2,815)
c-Kit

>  <Form> (2,815)
Free Base

>  <CAS> (2,815)
1442472-39-0

>  <URL> (2,815)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (2,816)
4269

>  <Formula> (2,816)
C43H42N4O6

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>  <Synonyms> (2,816)
N/A

>  <Target> (2,816)
Bcl-2

>  <Form> (2,816)
Free Base

>  <CAS> (2,816)
1448584-12-0

>  <URL> (2,816)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

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>  <Mol_ID> (2,817)
4270

>  <Formula> (2,817)
C29H24FN7O

>  <MolWeight> (2,817)
505.5455632

>  <Cat> (2,817)
S8761

>  <Name> (2,817)
Adavivint (SM04690)

>  <Synonyms> (2,817)
N/A

>  <Target> (2,817)
Wnt/beta-catenin

>  <Form> (2,817)
Free Base

>  <CAS> (2,817)
1467093-03-3

>  <URL> (2,817)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (2,818)
4272

>  <Formula> (2,818)
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>  <MolWeight> (2,818)
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>  <Cat> (2,818)
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>  <Name> (2,818)
IITZ-01

>  <Synonyms> (2,818)
N/A

>  <Target> (2,818)
Autophagy

>  <Form> (2,818)
Free Base

>  <CAS> (2,818)
1807988-47-1

>  <URL> (2,818)
http://www.selleckchem.com/products/iitz-01.html

$$$$

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>  <Mol_ID> (2,819)
4273

>  <Formula> (2,819)
C19H15ClN2O4S2

>  <MolWeight> (2,819)
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>  <Cat> (2,819)
S8770

>  <Name> (2,819)
Lanifibranor(IVA-337)

>  <Synonyms> (2,819)
N/A

>  <Target> (2,819)
PPAR

>  <Form> (2,819)
Free Base

>  <CAS> (2,819)
927961-18-0

>  <URL> (2,819)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

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M  END
>  <Mol_ID> (2,820)
4274

>  <Formula> (2,820)
C23H32N2O2

>  <MolWeight> (2,820)
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>  <Cat> (2,820)
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>  <Name> (2,820)
IDF-11774

>  <Synonyms> (2,820)
N/A

>  <Target> (2,820)
HIF

>  <Form> (2,820)
Free Base

>  <CAS> (2,820)
1429054-28-3

>  <URL> (2,820)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,821)
4278

>  <Formula> (2,821)
C10H13N5O4

>  <MolWeight> (2,821)
267.24132

>  <Cat> (2,821)
S9007

>  <Name> (2,821)
2'-Deoxyguanosine

>  <Form> (2,821)
free base

>  <CAS> (2,821)
961-07-9

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,822)
4280

>  <Formula> (2,822)
C29H39NO9

>  <MolWeight> (2,822)
545.62126

>  <Cat> (2,822)
S9015

>  <Name> (2,822)
Homoharringtonine

>  <CAS> (2,822)
26833-87-4

$$$$
S9023 20S-Ginsenoside Rh2.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,823)
4283

>  <Formula> (2,823)
C36H62O8

>  <MolWeight> (2,823)
622.87268

>  <Cat> (2,823)
S9023

>  <Name> (2,823)
20S-Ginsenoside Rh2

>  <Form> (2,823)
free base

>  <CAS> (2,823)
78214-33-2

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/07292114262D

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>  <Form> (2,829)
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>  <CAS> (2,829)
4233-96-9

$$$$
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>  <Formula> (2,830)
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>  <MolWeight> (2,830)
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>  <Cat> (2,830)
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>  <Name> (2,830)
Hydroxy safflor yellow A

>  <Form> (2,830)
free base

>  <CAS> (2,830)
78281-02-4

$$$$
S9063 Harringtonine.cdx
csChFnd80/07292114262D

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>  <Formula> (2,831)
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>  <MolWeight> (2,831)
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>  <Cat> (2,831)
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>  <Name> (2,831)
Harringtonine

>  <Form> (2,831)
free base

>  <CAS> (2,831)
26833-85-2

$$$$
S9065 Songorine.cdx
csChFnd80/07292114262D

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$$$$
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$$$$
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14215-86-2

$$$$
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102841-42-9

$$$$
S9078 Epigoitrin.cdx
csChFnd80/07292114262D

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1072-93-1

$$$$
S9080 Anhydroicaritin.cdx
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118525-40-9

$$$$
S9081 Anemoside B4.cdx
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S9120 Scutellarein.cdx
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S9122 Tectorigenin.cdx
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548-77-6

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   20.6114    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 32  1  0  0  0  0
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 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,871)
4368

>  <Formula> (2,871)
C22H18O12

>  <MolWeight> (2,871)
474.37112

>  <Cat> (2,871)
S9133

>  <Name> (2,871)
Chicoric acid

>  <Form> (2,871)
free base

>  <CAS> (2,871)
70831-56-0

$$$$
S9135 Artemisic acid.cdx
csChFnd80/07292114262D

 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
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    1.2130    3.5143    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
  3 19  1  6  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,872)
4370

>  <Formula> (2,872)
C15H22O2

>  <MolWeight> (2,872)
234.33398

>  <Cat> (2,872)
S9135

>  <Name> (2,872)
Artemisic acid

>  <Form> (2,872)
free base

>  <CAS> (2,872)
80286-58-4

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/07292114262D

 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
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    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7028    7.1283    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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  4  5  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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M  END
>  <Mol_ID> (2,873)
4371

>  <Formula> (2,873)
C16H18O9

>  <MolWeight> (2,873)
354.30872

>  <Cat> (2,873)
S9136

>  <Name> (2,873)
Neochlorogenic acid

>  <Form> (2,873)
free base

>  <CAS> (2,873)
906-33-2

$$$$
S9137 Erianin.cdx
csChFnd80/07292114262D

 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
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   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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 14  3  1  0  0  0  0
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 15  4  1  0  0  0  0
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 19  7  1  0  0  0  0
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 16  8  1  0  0  0  0
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 10 17  2  0  0  0  0
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 18 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,874)
4372

>  <Formula> (2,874)
C18H22O5

>  <MolWeight> (2,874)
318.36428

>  <Cat> (2,874)
S9137

>  <Name> (2,874)
Erianin

>  <Form> (2,874)
free base

>  <CAS> (2,874)
95041-90-0

$$$$
S9140 Pulegone.cdx
csChFnd80/07292114262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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M  END
>  <Mol_ID> (2,875)
4375

>  <Formula> (2,875)
C10H16O

>  <MolWeight> (2,875)
152.23344

>  <Cat> (2,875)
S9140

>  <Name> (2,875)
Pulegone

>  <Form> (2,875)
free base

>  <CAS> (2,875)
89-82-7

$$$$
S9141 Berbamine.cdx
csChFnd80/07292114262D

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M  END
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608.7233

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Berbamine

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free base

>  <CAS> (2,876)
478-61-5

$$$$
S9148 Peiminine.cdx
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>  <Mol_ID> (2,877)
4380

>  <Formula> (2,877)
C27H43NO3

>  <MolWeight> (2,877)
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>  <Cat> (2,877)
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>  <Name> (2,877)
Peiminine

>  <Form> (2,877)
free base

>  <CAS> (2,877)
18059-10-4

$$$$
S9150 Daurisoline.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,878)
4382

>  <Formula> (2,878)
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>  <MolWeight> (2,878)
610.73918

>  <Cat> (2,878)
S9150

>  <Name> (2,878)
Daurisoline

>  <Form> (2,878)
free base

>  <CAS> (2,878)
70553-76-3

$$$$
S9153 Betulinicaldehyde.cdx
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M  END
>  <Mol_ID> (2,879)
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>  <Formula> (2,879)
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>  <MolWeight> (2,879)
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>  <Cat> (2,879)
S9153

>  <Name> (2,879)
Betulinicaldehyde

>  <Form> (2,879)
free base

>  <CAS> (2,879)
13159-28-9

$$$$
S9154 Chelidonine.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,880)
4386

>  <Formula> (2,880)
C20H19NO5

>  <MolWeight> (2,880)
353.36856

>  <Cat> (2,880)
S9154

>  <Name> (2,880)
Chelidonine

>  <Form> (2,880)
free base

>  <CAS> (2,880)
476-32-4

$$$$
S9159 Momordin Ic.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,881)
4388

>  <Formula> (2,881)
C41H64O13

>  <MolWeight> (2,881)
764.93906

>  <Cat> (2,881)
S9159

>  <Name> (2,881)
Momordin Ic

>  <Form> (2,881)
free base

>  <CAS> (2,881)
96990-18-0

$$$$
S9160 Ziyu-glycoside I.cdx
csChFnd80/07292114262D

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Ruscogenin

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free base

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472-11-7

$$$$
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free base

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81525-13-5

$$$$
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Nitidine Chloride

>  <Form> (2,894)
free base

>  <CAS> (2,894)
13063-04-2

$$$$
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57396-78-8

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114482-86-9

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3681-93-4

$$$$
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free base

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480-11-5

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M  END
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Eriocitrin

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free base

>  <CAS> (2,899)
13463-28-0

$$$$
S9217 Complanatuside.cdx
csChFnd80/07292114262D

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4425

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C28H32O16

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624.54408

>  <Cat> (2,900)
S9217

>  <Name> (2,900)
Complanatuside

>  <Form> (2,900)
free base

>  <CAS> (2,900)
116183-66-5

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,901)
4429

>  <Formula> (2,901)
C10H10O3

>  <MolWeight> (2,901)
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>  <Cat> (2,901)
S9221

>  <Name> (2,901)
Ferulaldehyde

>  <Form> (2,901)
free base

>  <CAS> (2,901)
458-36-6

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,902)
4432

>  <Formula> (2,902)
C28H36O10

>  <MolWeight> (2,902)
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>  <Cat> (2,902)
S9224

>  <Name> (2,902)
Dehydroandrographolide Succinate

>  <Form> (2,902)
free base

>  <CAS> (2,902)
786593-06-4

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (2,915)
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>  <Formula> (2,915)
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>  <MolWeight> (2,915)
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>  <Cat> (2,915)
S9265

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7-Epitaxol

>  <CAS> (2,915)
105454-04-4

$$$$
S9270 Dracohodin perochlorate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,916)
4469

>  <Formula> (2,916)
C17H15ClO7

>  <MolWeight> (2,916)
366.7498

>  <Cat> (2,916)
S9270

>  <Name> (2,916)
Dracohodin perochlorate

>  <Form> (2,916)
free base

>  <CAS> (2,916)
125536-25-6

$$$$
S9272 Koumine.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,917)
4470

>  <Formula> (2,917)
C20H22N2O

>  <MolWeight> (2,917)
306.40148

>  <Cat> (2,917)
S9272

>  <Name> (2,917)
Koumine

>  <Form> (2,917)
free base

>  <CAS> (2,917)
1358-76-5

$$$$
S9275 Isoguanosine.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,918)
4472

>  <Formula> (2,918)
C10H13N5O5

>  <MolWeight> (2,918)
283.24072

>  <Cat> (2,918)
S9275

>  <Name> (2,918)
Isoguanosine

>  <Form> (2,918)
free base

>  <CAS> (2,918)
1818-71-9

$$$$

csChFnd80/07292114262D

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N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (2,919)
c-Kit

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Free Base

>  <CAS> (2,919)
945526-43-2

>  <URL> (2,919)
http://www.selleck.cn/products/isck03.html

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/07292114262D

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S9280

>  <Name> (2,920)
Demethoxycurcumin

>  <Form> (2,920)
free base

>  <CAS> (2,920)
22608-11-3

$$$$
S9284 Aloesin.cdx
csChFnd80/07292114262D

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>  <MolWeight> (2,921)
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S9284

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Aloesin

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free base

>  <CAS> (2,921)
30861-27-9

$$$$
S9285 Fargesin.cdx
csChFnd80/07292114262D

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>  <Name> (2,922)
Fargesin

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free base

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31008-19-2

$$$$
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>  <Name> (2,923)
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>  <CAS> (2,923)
41060-15-5

$$$$
S9287 Genkwanin.cdx
csChFnd80/07292114262D

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$$$$
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53947-92-5

$$$$
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53963-43-2

$$$$
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M  END
>  <Mol_ID> (2,932)
4496

>  <Formula> (2,932)
C39H62O13

>  <MolWeight> (2,932)
738.90178

>  <Cat> (2,932)
S9302

>  <Name> (2,932)
Polyphyllin VI

>  <Form> (2,932)
free base

>  <CAS> (2,932)
55916-51-3

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/07292114262D

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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  1  0  0  0
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M  END
>  <Mol_ID> (2,933)
4498

>  <Formula> (2,933)
C17H26O11

>  <MolWeight> (2,933)
406.38174

>  <Cat> (2,933)
S9307

>  <Name> (2,933)
Shanzhiside methyl ester

>  <Form> (2,933)
free base

>  <CAS> (2,933)
64421-28-9

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/07292114262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,934)
4502

>  <Formula> (2,934)
C21H21ClO11

>  <MolWeight> (2,934)
484.83784

>  <Cat> (2,934)
S9312

>  <Name> (2,934)
Cyanidin-3-O-glucoside chloride

>  <Form> (2,934)
free base

>  <CAS> (2,934)
7084-24-4

$$$$
S9313 Atractylenolide III.cdx
csChFnd80/07292114262D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,935)
4503

>  <Formula> (2,935)
C15H20O3

>  <MolWeight> (2,935)
248.3175

>  <Cat> (2,935)
S9313

>  <Name> (2,935)
Atractylenolide III

>  <Form> (2,935)
free base

>  <CAS> (2,935)
73030-71-4

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/07292114262D

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$$$$
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>  <Name> (2,937)
(20R)-Ginsenoside Rh1

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free base

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80952-71-2

$$$$
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>  <Formula> (2,938)
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Topotecan

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free base

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123948-87-8

$$$$
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    1.2098    8.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0505   14.7983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 49 53  1  0  0  0  0
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 65 69  1  6  0  0  0
 66 70  1  0  0  0  0
 40 71  1  0  0  0  0
M  END
>  <Mol_ID> (2,939)
4514

>  <Formula> (2,939)
C49H66N10O10S2

>  <MolWeight> (2,939)
1019.23934

>  <Cat> (2,939)
P1017

>  <Name> (2,939)
Octreotide Acetate

>  <Form> (2,939)
Acetate

>  <CAS> (2,939)
79517-01-4

$$$$
S5371 Ajmaline.cdx
csChFnd80/07292114262D

 29 34  0  0  0  0  0  0  0  0999 V2000
    4.1379    3.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5365    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7527    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    5.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.8615    1.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4131    1.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    5.4284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3487    6.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
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  7 15  1  0  0  0  0
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 10 12  1  0  0  0  0
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 19 22  1  6  0  0  0
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 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,940)
4516

>  <Formula> (2,940)
C20H26N2O2

>  <MolWeight> (2,940)
326.43264

>  <Cat> (2,940)
S5371

>  <Name> (2,940)
Ajmaline

>  <Target> (2,940)
"Potassium Channel
Sodium Channel"

>  <Form> (2,940)
free base

>  <CAS> (2,940)
898839

>  <URL> (2,940)
http://selleckchem.com/products/.html

$$$$
S5372 Methyl Aminolevulinate Hydrochloride.cdx
csChFnd80/07292114262D

 11  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    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  1  0  0  0  0
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  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> (2,941)
4517

>  <Formula> (2,941)
C6H12ClNO3

>  <MolWeight> (2,941)
181.61738

>  <Cat> (2,941)
S5372

>  <Name> (2,941)
Methyl Aminolevulinate Hydrochloride

>  <Target> (2,941)
Others

>  <Form> (2,941)
free base

>  <CAS> (2,941)
79416-27-6 

>  <URL> (2,941)
http://selleckchem.com/products/.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/07292114262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    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
    6.0621    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
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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 15 20  2  0  0  0  0
  7 20  1  0  0  0  0
 10 21  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,942)
4519

>  <Formula> (2,942)
C18H19Cl2NS

>  <MolWeight> (2,942)
352.32116

>  <Cat> (2,942)
S5399

>  <Name> (2,942)
Chlorprothixene hydrochloride

>  <Target> (2,942)
AmpC Beta-Lactamase

>  <Form> (2,942)
free base

>  <CAS> (2,942)
6469-93-8

>  <URL> (2,942)
http://selleckchem.com/products/.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/07292114262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.3441    8.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    7.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    8.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   10.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   10.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    9.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    8.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    6.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    6.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    8.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    9.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    5.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    5.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    4.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    2.4111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6779    3.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7697    1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
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 17 12  1  0  0  0  0
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 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> (2,943)
4521

>  <Formula> (2,943)
C19H17N2NaO4S

>  <MolWeight> (2,943)
392.40405

>  <Cat> (2,943)
S5418

>  <Name> (2,943)
Parecoxib Sodium

>  <Target> (2,943)
calcium channel

>  <Form> (2,943)
free base

>  <CAS> (2,943)
198470-85-8

>  <URL> (2,943)
http://selleckchem.com/products/.html

$$$$
S5533 Tobramycin sulfate.cdx
csChFnd80/07292114262D

 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
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M  END
>  <Mol_ID> (2,944)
4523

>  <Formula> (2,944)
C36H84N10O38S5

>  <MolWeight> (2,944)
1425.42136

>  <Cat> (2,944)
S5533

>  <Name> (2,944)
Tobramycin sulfate

>  <Form> (2,944)
free base

>  <CAS> (2,944)
79645-27-5

$$$$
S5592 Vitamin A.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,945)
4526

>  <Formula> (2,945)
C20H30O

>  <MolWeight> (2,945)
286.4516

>  <Cat> (2,945)
S5592

>  <Name> (2,945)
Vitamin A

>  <Target> (2,945)
Others

>  <Form> (2,945)
free base

>  <CAS> (2,945)
68-26-8

>  <URL> (2,945)
http://selleckchem.com/products/.html

$$$$
S5278 Tedizolid.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,946)
4528

>  <Formula> (2,946)
C17H15FN6O3

>  <MolWeight> (2,946)
370.3378032

>  <Cat> (2,946)
S5278

>  <Name> (2,946)
Tedizolid

>  <Target> (2,946)
Bacterial

>  <CAS> (2,946)
856866-72-3

>  <URL> (2,946)
http://selleckchem.com/products/.html

$$$$
S5370 10-Hydroxydecanoic acid.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,947)
4529

>  <Formula> (2,947)
C10H20O3

>  <MolWeight> (2,947)
188.264

>  <Cat> (2,947)
S5370

>  <Name> (2,947)
10-Hydroxydecanoic acid

>  <Target> (2,947)
Others

>  <Form> (2,947)
free base

>  <CAS> (2,947)
1679-53-4

>  <URL> (2,947)
http://selleckchem.com/products/.html

$$$$
S5535 Moxifloxacin.cdx
csChFnd80/07292114262D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,948)
4532

>  <Formula> (2,948)
C21H24FN3O4

>  <MolWeight> (2,948)
401.4313632

>  <Cat> (2,948)
S5535

>  <Name> (2,948)
 Moxifloxacin

>  <Form> (2,948)
free base

>  <CAS> (2,948)
151096-09-2

$$$$
S5548 7-Hydroxy-4-chromone.cdx
csChFnd80/07292114262D

 12 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,949)
4533

>  <Formula> (2,949)
C9H6O3

>  <MolWeight> (2,949)
162.14214

>  <Cat> (2,949)
S5548

>  <Name> (2,949)
7-Hydroxy-4-chromone

>  <Target> (2,949)
Src

>  <Form> (2,949)
free base

>  <CAS> (2,949)
59887-89-7

>  <URL> (2,949)
http://selleckchem.com/products/.html

$$$$
S5564 Xylazine.cdx
csChFnd80/07292114262D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,950)
4534

>  <Formula> (2,950)
C12H16N2S

>  <MolWeight> (2,950)
220.33384

>  <Cat> (2,950)
S5564

>  <Name> (2,950)
Xylazine

>  <Target> (2,950)
Adrenergic Receptor

>  <Form> (2,950)
free base

>  <CAS> (2,950)
7361-61-7

>  <URL> (2,950)
http://selleckchem.com/products/.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,951)
4537

>  <Formula> (2,951)
C21H20ClN3O3S

>  <MolWeight> (2,951)
429.9198

>  <Cat> (2,951)
S5627

>  <Name> (2,951)
Amsacrine hydrochloride

>  <Target> (2,951)
Others

>  <Form> (2,951)
free base

>  <CAS> (2,951)
54301-15-4

>  <URL> (2,951)
http://selleckchem.com/products/.html

$$$$
S5392 Mepivacaine.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (2,952)
4543

>  <Formula> (2,952)
C15H22N2O

>  <MolWeight> (2,952)
246.34798

>  <Cat> (2,952)
S5392

>  <Name> (2,952)
Mepivacaine

>  <Target> (2,952)
Sodium Channel

>  <Form> (2,952)
free base

>  <CAS> (2,952)
96-88-8 

>  <URL> (2,952)
http://selleckchem.com/products/.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,953)
4544

>  <Formula> (2,953)
C17H19F2N3O3

>  <MolWeight> (2,953)
351.3478664

>  <Cat> (2,953)
S5491

>  <Name> (2,953)
Lomefloxacin

>  <Target> (2,953)
Bacterial

>  <Form> (2,953)
free base

>  <CAS> (2,953)
98079-51-7

>  <URL> (2,953)
http://selleckchem.com/products/.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,954)
4546

>  <Formula> (2,954)
C26H33NO9

>  <MolWeight> (2,954)
503.54152

>  <Cat> (2,954)
S5507

>  <Name> (2,954)
Trimebutine maleate

>  <Target> (2,954)
Lamin A Splicing

>  <CAS> (2,954)
34140-59-5

>  <URL> (2,954)
http://selleckchem.com/products/.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,955)
4548

>  <Formula> (2,955)
C11H12O4

>  <MolWeight> (2,955)
208.21058

>  <Cat> (2,955)
S5640

>  <Name> (2,955)
Ethyl caffeate

>  <Target> (2,955)
Cox-2, iNOS, NOS II, and PGE2

>  <CAS> (2,955)
102-37-4

>  <URL> (2,955)
http://selleckchem.com/products/.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/07292114262D

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A   36
?0.5H2O?
M  END
>  <Mol_ID> (2,956)
4550

>  <Formula> (2,956)
C24H29N2O8PR

>  <MolWeight> (2,956)
504.469421

>  <Cat> (2,956)
S5703

>  <Name> (2,956)
Carvedilol Phosphate

>  <Target> (2,956)
Others

>  <Form> (2,956)
free base

>  <CAS> (2,956)
610309-89-2 

>  <URL> (2,956)
http://selleckchem.com/products/.html

$$$$
S5288 Estropipate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,957)
4555

>  <Formula> (2,957)
C22H32N2O5S

>  <MolWeight> (2,957)
436.56488

>  <Cat> (2,957)
S5288

>  <Name> (2,957)
Estropipate

>  <Target> (2,957)
Estrogen Receptor/ERR

>  <CAS> (2,957)
7280-37-7

>  <URL> (2,957)
http://selleckchem.com/products/.html

$$$$
S5303 N-Acetyl-DL-phenylalanine.cdx
csChFnd80/07292114262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6380    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    3.5005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,958)
4556

>  <Formula> (2,958)
C11H13NO3

>  <MolWeight> (2,958)
207.22582

>  <Cat> (2,958)
S5303

>  <Name> (2,958)
N-Acetyl-DL-phenylalanine

>  <Synonyms> (2,958)
"2-acetamido-3-phenylpropanoic acid
Ac-DL-Phe-OH
N-acetylphenylalanine
N-acetylphenylalanine, (D)-

>  <Target> (2,958)
Others

>  <CAS> (2,958)
2901-75-9

>  <URL> (2,958)
http://selleckchem.com/products/.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/07292114262D

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    7.2745    9.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5510   10.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    7.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    7.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4923    9.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1950    4.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6783    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6340    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0700    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1144    0.0000    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  7  1  0  0  0  0
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  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,959)
4560

>  <Formula> (2,959)
C25H33Cl2N5O2

>  <MolWeight> (2,959)
506.46782

>  <Cat> (2,959)
S5398

>  <Name> (2,959)
Nefazodone hydrochloride

>  <Target> (2,959)
5-HT Receptor

>  <Form> (2,959)
free base

>  <CAS> (2,959)
82752-99-6

>  <URL> (2,959)
http://selleckchem.com/products/.html

$$$$
S5577 6-Biopterin.cdx
csChFnd80/07292114262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,960)
4562

>  <Formula> (2,960)
C9H11N5O3

>  <MolWeight> (2,960)
237.21534

>  <Cat> (2,960)
S5577

>  <Name> (2,960)
6-Biopterin

>  <Target> (2,960)
"NO Synthase
Endogenous Metabolite"

>  <Form> (2,960)
free base

>  <CAS> (2,960)
22150-76-1
22150-76-1

>  <URL> (2,960)
http://selleckchem.com/products/.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/07292114262D

 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
    1.2210    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
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M  END
>  <Mol_ID> (2,961)
4565

>  <Formula> (2,961)
C10H14O2

>  <MolWeight> (2,961)
166.21696

>  <Cat> (2,961)
S4997

>  <Name> (2,961)
4-Butylresorcinol

>  <Target> (2,961)
Tyrosinase

>  <CAS> (2,961)
18979-61-8

>  <URL> (2,961)
http://selleckchem.com/products/.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/07292114262D

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    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    2.9468    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,962)
4566

>  <Formula> (2,962)
C14H14N2O

>  <MolWeight> (2,962)
226.27376

>  <Cat> (2,962)
S5416

>  <Name> (2,962)
Metyrapone

>  <Target> (2,962)
"Cytochrome P450
Autophagy"

>  <Form> (2,962)
free base

>  <CAS> (2,962)
54-36-4

>  <URL> (2,962)
http://selleckchem.com/products/.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/07292114262D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.1147    9.4375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.8343    7.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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Cefoperazone sodium

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PPARd

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free base

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62893-20-3

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S5488 Fluorescein.cdx
csChFnd80/07292114262D

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Fluorescein

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Fluorescent Dyes/Probes

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free base

>  <CAS> (2,964)
153954

>  <URL> (2,964)
http://selleckchem.com/products/.html
http://selleckchem.com/products/.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/07292114262D

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free base

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87-81-0 

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S5600 Flavokawain A.cdx
csChFnd80/07292114262D

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ABCG2

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free base

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3420-72-2

>  <URL> (2,966)
http://selleckchem.com/products/.html

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Tos-Arg-OMe.HCl

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free base

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1784-03-8

>  <URL> (2,967)
http://selleckchem.com/products/.html

$$$$
S5606 Sulfamide.cdx
csChFnd80/07292114262D

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M  END
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H4N2O2S

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S5606

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Sulfamide

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CA6

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free base

>  <CAS> (2,968)
7803-58-9

>  <URL> (2,968)
http://selleckchem.com/products/.html

$$$$
S5609 Chicago Sky Blue 6B.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,969)
4581

>  <Formula> (2,969)
C34H24N6Na4O16S4

>  <MolWeight> (2,969)
992.80404

>  <Cat> (2,969)
S5609

>  <Name> (2,969)
Chicago Sky Blue 6B

>  <Target> (2,969)
Others

>  <Form> (2,969)
free base

>  <CAS> (2,969)
259444

>  <URL> (2,969)
http://selleckchem.com/products/.html

$$$$
S5706 Edetate Trisodium.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,970)
4583

>  <Formula> (2,970)
C10H13N2Na3O8

>  <MolWeight> (2,970)
358.18813

>  <Cat> (2,970)
S5706

>  <Name> (2,970)
Edetate Trisodium

>  <Target> (2,970)
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>  <Form> (2,970)
free base

>  <CAS> (2,970)
150-38-9 

>  <URL> (2,970)
http://selleckchem.com/products/.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/07292114262D

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4586

>  <Formula> (2,971)
C17H26N2O

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274.40114

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S5504

>  <Name> (2,971)
Ropivacaine

>  <Target> (2,971)
Potassium Channel

>  <CAS> (2,971)
84057-95-4

>  <URL> (2,971)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,972)
4592

>  <Formula> (2,972)
C20H18NO4+

>  <MolWeight> (2,972)
336.36122

>  <Cat> (2,972)
S9046

>  <Name> (2,972)
Berberine

>  <Form> (2,972)
free base

>  <CAS> (2,972)
2086-83-1

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,973)
4593

>  <Formula> (2,973)
C14H22ClN3O5

>  <MolWeight> (2,973)
347.79458

>  <Cat> (2,973)
S9047

>  <Name> (2,973)
Leonurine Hydrochloride

>  <Form> (2,973)
free base

>  <CAS> (2,973)
24735-18-0

$$$$
S9027 Corynoxine.cdx
csChFnd80/07292114262D

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 11  4  1  0  0  0  0
 16  4  2  0  0  0  0
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 14  7  1  0  0  0  0
 10  8  2  0  0  0  0
 20  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,974)
4594

>  <Formula> (2,974)
C22H28N2O4

>  <MolWeight> (2,974)
384.46872

>  <Cat> (2,974)
S9027

>  <Name> (2,974)
Corynoxine

>  <Form> (2,974)
free base

>  <CAS> (2,974)
6877-32-3

$$$$
S9038 Calycosin.cdx
csChFnd80/07292114262D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,975)
4595

>  <Formula> (2,975)
C16H12O5

>  <MolWeight> (2,975)
284.26348

>  <Cat> (2,975)
S9038

>  <Name> (2,975)
Calycosin

>  <Form> (2,975)
free base

>  <CAS> (2,975)
20575-57-9

$$$$
S9041 Corosolic acid.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,976)
4596

>  <Formula> (2,976)
C30H48O4

>  <MolWeight> (2,976)
472.69972

>  <Cat> (2,976)
S9041

>  <Name> (2,976)
Corosolic acid

>  <Form> (2,976)
free base

>  <CAS> (2,976)
4547-24-4

$$$$
S5710 Ambroxol.cdx
csChFnd80/07292114262D

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$$$$
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112246-15-8

$$$$
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M  END
>  <Mol_ID> (2,981)
4604

>  <Formula> (2,981)
C16H10O7

>  <MolWeight> (2,981)
314.2464

>  <Cat> (2,981)
S9042

>  <Name> (2,981)
Wedelolactone

>  <Form> (2,981)
free base

>  <CAS> (2,981)
524-12-9

$$$$
S9009 23-Hydroxybetulinic acid.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,982)
4606

>  <Formula> (2,982)
C30H48O4

>  <MolWeight> (2,982)
472.69972

>  <Cat> (2,982)
S9009

>  <Name> (2,982)
23-Hydroxybetulinic acid

>  <Form> (2,982)
free base

>  <CAS> (2,982)
85999-40-2

$$$$
S9017 Columbianadin.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,983)
4610

>  <Formula> (2,983)
C19H20O5

>  <MolWeight> (2,983)
328.3591

>  <Cat> (2,983)
S9017

>  <Name> (2,983)
Columbianadin

>  <Form> (2,983)
free base

>  <CAS> (2,983)
5058-13-9

$$$$
S9018 Luteoloside.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,984)
4611

>  <Formula> (2,984)
C21H20O11

>  <MolWeight> (2,984)
448.3769

>  <Cat> (2,984)
S9018

>  <Name> (2,984)
Luteoloside

>  <Form> (2,984)
free base

>  <CAS> (2,984)
1268798

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,985)
4613

>  <Formula> (2,985)
C42H72O13

>  <MolWeight> (2,985)
785.01328

>  <Cat> (2,985)
S9021

>  <Name> (2,985)
(20R)Ginsenoside Rg3

>  <Form> (2,985)
free base

>  <CAS> (2,985)
38243-03-7

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,986)
4614

>  <Formula> (2,986)
C42H72O13

>  <MolWeight> (2,986)
785.01328

>  <Cat> (2,986)
S9022

>  <Name> (2,986)
20S-Ginsenoside Rg3

>  <Form> (2,986)
free base

>  <CAS> (2,986)
14197-60-5

$$$$
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M  END
>  <Mol_ID> (2,987)
4615

>  <Formula> (2,987)
C30H48O4

>  <MolWeight> (2,987)
472.69972

>  <Cat> (2,987)
S9040

>  <Name> (2,987)
Maslinic acid

>  <Form> (2,987)
free base

>  <CAS> (2,987)
4373-41-5

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/07292114262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.4158    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> (2,988)
4616

>  <Formula> (2,988)
C17H24Cl2N4O

>  <MolWeight> (2,988)
371.30466

>  <Cat> (2,988)
S5663

>  <Name> (2,988)
Minaprine dihydrochloride

>  <Target> (2,988)
Others

>  <Form> (2,988)
free base

>  <CAS> (2,988)
25905-77-5

>  <URL> (2,988)
http://selleckchem.com/products/.html

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/07292114262D

  7  5  0  0  0  0  0  0  0  0999 V2000
    5.0035    1.3188    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
    1.2124    1.4000    0.0000 C   0  0  3  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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    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,989)
4618

>  <Formula> (2,989)
C3H9NO3

>  <MolWeight> (2,989)
107.10846

>  <Cat> (2,989)
S5625

>  <Name> (2,989)
Ammonium lactate

>  <Target> (2,989)
Nucleoprotein (Rift valley fever virus (STRA

>  <Form> (2,989)
free base

>  <CAS> (2,989)
515-98-0

>  <URL> (2,989)
http://selleckchem.com/products/.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (2,990)
4621

>  <Formula> (2,990)
C44H43ClN2O8

>  <MolWeight> (2,990)
763.27382

>  <Cat> (2,990)
S5649

>  <Name> (2,990)
Hydroxyzine pamoate

>  <Target> (2,990)
H1-receptor

>  <Form> (2,990)
free base

>  <CAS> (2,990)
10246-75-0

>  <URL> (2,990)
http://selleckchem.com/products/.html

$$$$
S5660 Clodronate disodium tetrahydrate.cdx
csChFnd80/07292114262D

 17 10  0  0  0  0  0  0  0  0999 V2000
    0.7092    4.9638    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.9425    0.0317    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1644    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,991)
4622

>  <Formula> (2,991)
CH10Cl2Na2O10P2

>  <MolWeight> (2,991)
360.917162

>  <Cat> (2,991)
S5660

>  <Name> (2,991)
Clodronate disodium tetrahydrate

>  <Target> (2,991)
Others

>  <Form> (2,991)
free base

>  <CAS> (2,991)
88416-50-6

>  <URL> (2,991)
http://selleckchem.com/products/.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/07292114262D

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  5  6  2  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
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 13 14  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,992)
4624

>  <Formula> (2,992)
C13H22N4O3S

>  <MolWeight> (2,992)
314.40378

>  <Cat> (2,992)
S5662

>  <Name> (2,992)
Ranitidine

>  <Target> (2,992)
Histamine Receptor

>  <Form> (2,992)
free base

>  <CAS> (2,992)
66357-35-5

>  <URL> (2,992)
http://selleckchem.com/products/.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/07292114262D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6255    2.8446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4131    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0476    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0212    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2581    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    4.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
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  6 12  1  0  0  0  0
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 10 16  1  0  0  0  0
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 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> (2,993)
4625

>  <Formula> (2,993)
C18H24ClNO

>  <MolWeight> (2,993)
305.84226

>  <Cat> (2,993)
S5664

>  <Name> (2,993)
Orphenadrine Hydrochloride

>  <Target> (2,993)
Others

>  <Form> (2,993)
free base

>  <CAS> (2,993)
341-69-5

>  <URL> (2,993)
http://selleckchem.com/products/.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/07292114262D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 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> (2,994)
4629

>  <Formula> (2,994)
C18H36O2

>  <MolWeight> (2,994)
284.47724

>  <Cat> (2,994)
S5733

>  <Name> (2,994)
Stearic acid

>  <Target> (2,994)
NF-kB

>  <Form> (2,994)
free base

>  <CAS> (2,994)
21128

>  <URL> (2,994)
http://selleckchem.com/products/.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/07292114262D

 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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,995)
4630

>  <Formula> (2,995)
C18H16O5

>  <MolWeight> (2,995)
312.31664

>  <Cat> (2,995)
S9328

>  <Name> (2,995)
5,6,7-Trimethoxyflavone

>  <Form> (2,995)
free base

>  <CAS> (2,995)
973-67-1

$$$$
S9339 S-(-)-Cotinine.cdx
csChFnd80/07292114262D

 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
    2.8309    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    1.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  6  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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,996)
4631

>  <Formula> (2,996)
C10H12N2O

>  <MolWeight> (2,996)
176.21508

>  <Cat> (2,996)
S9339

>  <Name> (2,996)
S-(-)-Cotinine

>  <Form> (2,996)
free base

>  <CAS> (2,996)
486-56-6

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/07292114262D

 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
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    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
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    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
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  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,997)
4632

>  <Formula> (2,997)
C11H12O4

>  <MolWeight> (2,997)
208.21058

>  <Cat> (2,997)
S9341

>  <Name> (2,997)
3,4-Dimethoxycinnamic acid

>  <Form> (2,997)
free base

>  <CAS> (2,997)
2316-26-9

$$$$
S9353 L-serine.cdx
csChFnd80/07292114262D

  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
    2.4165    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.4964    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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  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> (2,998)
4637

>  <Formula> (2,998)
C3H7NO3

>  <MolWeight> (2,998)
105.09258

>  <Cat> (2,998)
S9353

>  <Name> (2,998)
L-serine

>  <Form> (2,998)
free base

>  <CAS> (2,998)
56-45-1

$$$$
S9359 Anthraquinone-2-carboxylic Acid.cdx
csChFnd80/07292114262D

 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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    7.2732    3.4984    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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    1.2192    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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$$$$
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csChFnd80/07292114262D

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119-84-6

$$$$
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csChFnd80/07292114262D

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free base

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79-55-0 

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

$$$$
S5729 Fosfosal.cdx
csChFnd80/07292114262D

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6064-83-1

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

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S9338 Octyl gallate.cdx
csChFnd80/07292114262D

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1034-01-1

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S9382 Thymine.cdx
csChFnd80/07292114262D

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estrogen related receptor alpha

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65-71-4

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S5067 Losartan.cdx
csChFnd80/07292114262D

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114798-26-4

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

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,006)
4662

>  <Formula> (3,006)
C43H44ClFN4O11S3

>  <MolWeight> (3,006)
943.4760632

>  <Cat> (3,006)
S5241

>  <Name> (3,006)
Lapatinib ditosylate monohydrate

>  <Synonyms> (3,006)
Tykerb Ditosylate

>  <Target> (3,006)
Others

>  <Form> (3,006)
ditosylate monohydrate

>  <CAS> (3,006)
388082-78-8

>  <URL> (3,006)
http://selleckchem.com/products/.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,007)
4663

>  <Formula> (3,007)
C22H27Cl2N7O2S

>  <MolWeight> (3,007)
524.46648

>  <Cat> (3,007)
S5254

>  <Name> (3,007)
Dasatinib hydrochloride

>  <Synonyms> (3,007)
BMS 354825 hydrochloride

>  <Target> (3,007)
Abl/Src

>  <Form> (3,007)
hydrochloride 

>  <CAS> (3,007)
854001-07-3

>  <URL> (3,007)
http://selleckchem.com/products/.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/07292114262D

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>  <Mol_ID> (3,008)
4665

>  <Formula> (3,008)
C26H33ClN2O5

>  <MolWeight> (3,008)
489.00362

>  <Cat> (3,008)
S5728

>  <Name> (3,008)
Delapril Hydrochloride

>  <Target> (3,008)
RXRA

>  <Form> (3,008)
hydrochloride 

>  <CAS> (3,008)
83435-67-0 

>  <URL> (3,008)
http://selleckchem.com/products/.html

$$$$
GI254023X.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,009)
4667

>  <Formula> (3,009)
C21H33N3O4

>  <MolWeight> (3,009)
391.50442

>  <Cat> (3,009)
S8660

>  <Name> (3,009)
GI254023X

>  <Synonyms> (3,009)
GI 4023

>  <Target> (3,009)
Immunology & Inflammation related

>  <Form> (3,009)
free base

>  <CAS> (3,009)
260264-93-5

>  <URL> (3,009)
http://selleckchem.com/products/gi254023x.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/07292114262D

 29 32  0  0  0  0  0  0  0  0999 V2000
   12.4779    9.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,010)
4669

>  <Formula> (3,010)
C24H28N2O3

>  <MolWeight> (3,010)
392.49072

>  <Cat> (3,010)
S5654

>  <Name> (3,010)
Indacaterol

>  <Synonyms> (3,010)
N/A

>  <Target> (3,010)
Adrenergic Receptor

>  <Form> (3,010)
free base

>  <CAS> (3,010)
312753-06-3

>  <URL> (3,010)
http://selleckchem.com/products/indacaterol.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/07292114262D

 36 38  0  0  0  0  0  0  0  0999 V2000
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    4.8352    2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6644    6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  3  2  0  0  0  0
  3  6  1  0  0  0  0
 10  4  1  0  0  0  0
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  7  5  1  0  0  0  0
  5 35  1  6  0  0  0
 19  6  1  0  0  0  0
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 20  8  1  0  0  0  0
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M  END
>  <Mol_ID> (3,011)
4671

>  <Formula> (3,011)
C22H24N3NaO7S

>  <MolWeight> (3,011)
497.49663

>  <Cat> (3,011)
S5657

>  <Name> (3,011)
Ertapenem sodium

>  <Synonyms> (3,011)
MK826

>  <Target> (3,011)
Anti-infection

>  <Form> (3,011)
sodium salt

>  <CAS> (3,011)
153773-82-1

>  <URL> (3,011)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5659 Emedastine.cdx
csChFnd80/07292114262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5671    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,012)
4672

>  <Formula> (3,012)
C17H26N4O

>  <MolWeight> (3,012)
302.41454

>  <Cat> (3,012)
S5659

>  <Name> (3,012)
Emedastine

>  <Synonyms> (3,012)
N/A

>  <Target> (3,012)
Histamine Receptor

>  <Form> (3,012)
free base

>  <CAS> (3,012)
87233-61-2

>  <URL> (3,012)
http://selleckchem.com/products/emedastine.html

$$$$
S5705 Raceanisodamine.cdx
csChFnd80/07292114262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 19  1  1  0  0  0  0
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 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,013)
4675

>  <Formula> (3,013)
C17H23NO4

>  <MolWeight> (3,013)
305.36882

>  <Cat> (3,013)
S5705

>  <Name> (3,013)
Raceanisodamine

>  <Synonyms> (3,013)
7¦Â-Hydroxyhyoscyamine

>  <Target> (3,013)
Others

>  <Form> (3,013)
free base

>  <CAS> (3,013)
17659-49-3

>  <URL> (3,013)
http://selleckchem.com/products/raceanisodamine.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/07292114262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.3179    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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CDK

>  <Form> (3,014)
free base

>  <CAS> (3,014)
6533-00-2 

>  <URL> (3,014)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/07292114262D

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>  <Name> (3,015)
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>  <Target> (3,015)
COX

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free base

>  <CAS> (3,015)
169590-41-4 

>  <URL> (3,015)
http://selleckchem.com/products/deracoxib.html

$$$$
S5714 lurasidone.cdx
csChFnd80/07292114262D

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>  <Formula> (3,016)
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>  <MolWeight> (3,016)
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>  <Cat> (3,016)
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lurasidone

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SM-13496

>  <Target> (3,016)
Dopamine Receptor,5-HT Receptor

>  <Form> (3,016)
free base

>  <CAS> (3,016)
367514-87-2

>  <URL> (3,016)
http://selleckchem.com/products/lurasidone.html

$$$$
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csChFnd80/07292114262D

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>  <Cat> (3,017)
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>  <Name> (3,017)
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>  <Target> (3,017)
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>  <Form> (3,017)
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>  <CAS> (3,017)
1231929-97-7 

>  <URL> (3,017)
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$$$$
S5717 Acetohexamide.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,018)
4680

>  <Formula> (3,018)
C15H20N2O4S

>  <MolWeight> (3,018)
324.3953

>  <Cat> (3,018)
S5717

>  <Name> (3,018)
Acetohexamide

>  <Synonyms> (3,018)
N/A

>  <Target> (3,018)
Others

>  <Form> (3,018)
free base

>  <CAS> (3,018)
968-81-0

>  <URL> (3,018)
http://selleckchem.com/products/acetohexamide.html

$$$$
S5476 Rolapitant.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,019)
4683

>  <Formula> (3,019)
C25H26F6N2O2

>  <MolWeight> (3,019)
500.4765592

>  <Cat> (3,019)
S5476

>  <Name> (3,019)
Rolapitant

>  <Target> (3,019)
NK1-receptor

>  <CAS> (3,019)
552292-08-7

>  <URL> (3,019)
https://www.selleckchem.com/products/rolapitant.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,020)
4686

>  <Formula> (3,020)
C21H19N3O5

>  <MolWeight> (3,020)
393.39266

>  <Cat> (3,020)
S5667

>  <Name> (3,020)
Fruquintinib

>  <Target> (3,020)
VEGFRs

>  <CAS> (3,020)
1194506-26-7

>  <URL> (3,020)
https://www.selleckchem.com/products/fruquintinib.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,021)
4687

>  <Formula> (3,021)
C20H21N3O2

>  <MolWeight> (3,021)
335.39964

>  <Cat> (3,021)
S8049

>  <Name> (3,021)
Tubastatin A

>  <Target> (3,021)
others

>  <CAS> (3,021)
1252003-15-8

>  <URL> (3,021)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/07292114262D

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  5  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  1  0  0  0  0
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 12 15  2  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> (3,022)
4688

>  <Formula> (3,022)
C18H18O2

>  <MolWeight> (3,022)
266.33432

>  <Cat> (3,022)
S1858

>  <Name> (3,022)
Dienestrol 

>  <Synonyms> (3,022)
Restrol

>  <Target> (3,022)
Others

>  <Form> (3,022)
Free Base

>  <CAS> (3,022)
84-17-3

>  <URL> (3,022)
http://www.selleckchem.com/products/Dienestrol(Restrol).html

$$$$

csChFnd80/07292114262D

 32 32  0  0  0  0  0  0  0  0999 V2000
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 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 17 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
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 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,023)
4692

>  <Formula> (3,023)
C20H34AuO9PS

>  <MolWeight> (3,023)
678.483871

>  <Cat> (3,023)
S4307

>  <Name> (3,023)
Auranofin

>  <Synonyms> (3,023)
SKF39162

>  <Target> (3,023)
Others

>  <Form> (3,023)
Free Base

>  <CAS> (3,023)
34031-32-8

>  <URL> (3,023)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/07292114262D

 49 54  0  0  0  0  0  0  0  0999 V2000
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 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
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 40 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 45 49  2  0  0  0  0
M  END
>  <Mol_ID> (3,024)
4693

>  <Formula> (3,024)
C33H44BrN5O8S

>  <MolWeight> (3,024)
750.70016

>  <Cat> (3,024)
S4309

>  <Name> (3,024)
Bromocriptine Mesylate

>  <Synonyms> (3,024)
N/A

>  <Target> (3,024)
Others

>  <Form> (3,024)
Mesylate

>  <CAS> (3,024)
22260-51-1

>  <URL> (3,024)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/07292114262D

 18 17  0  0  0  0  0  0  0  0999 V2000
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  5  9  1  0  0  0  0
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 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (3,025)
4695

>  <Formula> (3,025)
C13H16Cl3NO

>  <MolWeight> (3,025)
308.63124

>  <Cat> (3,025)
S4317

>  <Name> (3,025)
Clorgyline HCl

>  <Synonyms> (3,025)
N/A

>  <Target> (3,025)
Others

>  <Form> (3,025)
hydrochloride

>  <CAS> (3,025)
17780-75-5

>  <URL> (3,025)
http://www.selleckchem.com/products/clorgyline-hcl.html

$$$$

csChFnd80/07292114262D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,026)
4701

>  <Formula> (3,026)
C11H18ClNO3

>  <MolWeight> (3,026)
247.71852

>  <Cat> (3,026)
S4338

>  <Name> (3,026)
Methoxamine HCl

>  <Synonyms> (3,026)
Vasoxine HCl

>  <Target> (3,026)
Others

>  <Form> (3,026)
Hydrochloride

>  <CAS> (3,026)
61-16-5

>  <URL> (3,026)
http://www.selleckchem.com/products/methoxamine-hcl.html

$$$$

csChFnd80/07292114262D

 20 19  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,027)
4702

>  <Formula> (3,027)
C15H24ClNO3

>  <MolWeight> (3,027)
301.80896

>  <Cat> (3,027)
S4344

>  <Name> (3,027)
Oxprenolol HCl

>  <Synonyms> (3,027)
N/A

>  <Target> (3,027)
Others

>  <Form> (3,027)
hydrochloride

>  <CAS> (3,027)
6452-73-9

>  <URL> (3,027)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,028)
4703

>  <Formula> (3,028)
C72H85N19O18S5

>  <MolWeight> (3,028)
1664.8868

>  <Cat> (3,028)
S4354

>  <Name> (3,028)
Thiostrepton

>  <Synonyms> (3,028)
Alaninamide, Bryamycin, Thiactin

>  <Target> (3,028)
Others

>  <Form> (3,028)
Free Base

>  <CAS> (3,028)
1393-48-2

>  <URL> (3,028)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/07292114262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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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
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0372    6.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4158    4.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7917    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1505    1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842    4.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    5.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666    6.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2465    5.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178    7.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3777    6.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8065    4.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7888    6.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 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
M  END
>  <Mol_ID> (3,029)
4705

>  <Formula> (3,029)
C24H26N2O6

>  <MolWeight> (3,029)
438.47304

>  <Cat> (3,029)
S4367

>  <Name> (3,029)
Suxibuzone

>  <Synonyms> (3,029)
N/A

>  <Target> (3,029)
Others

>  <Form> (3,029)
Free Base

>  <CAS> (3,029)
27470-51-5

>  <URL> (3,029)
http://www.selleckchem.com/products/suxibuzone.html

$$$$

csChFnd80/07292114262D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  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  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  2  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  1  0  0  0  0  0  0  0  0  0
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   10.2712    7.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    8.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0832    7.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457   10.2495    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
  1  2  1  0  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
 17 18  1  1  0  0  0
 13 19  1  1  0  0  0
 12 20  1  1  0  0  0
 11 21  1  1  0  0  0
  9 22  1  1  0  0  0
  5 23  1  1  0  0  0
  4 24  1  1  0  0  0
  2 25  1  1  0  0  0
 18 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 18  2  0  0  0  0
 28 30  2  0  0  0  0
 10 31  1  6  0  0  0
M  END
>  <Mol_ID> (3,030)
4707

>  <Formula> (3,030)
C23H34O5

>  <MolWeight> (3,030)
390.51306

>  <Cat> (3,030)
S4396

>  <Name> (3,030)
Digoxigenin

>  <Synonyms> (3,030)
Lanadigigenin

>  <Target> (3,030)
Others

>  <Form> (3,030)
Free Base

>  <CAS> (3,030)
1672-46-4

>  <URL> (3,030)
http://www.selleckchem.com/products/digoxigenin.html

$$$$

csChFnd80/07292114262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   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
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 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> (3,031)
4709

>  <Formula> (3,031)
C14H20N2O2

>  <MolWeight> (3,031)
248.3208

>  <Cat> (3,031)
S4406

>  <Name> (3,031)
Pindolol

>  <Synonyms> (3,031)
N/A

>  <Target> (3,031)
Others

>  <Form> (3,031)
Free Base

>  <CAS> (3,031)
13523-86-9

>  <URL> (3,031)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/07292114262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,032)
4712

>  <Formula> (3,032)
C9H11NO2

>  <MolWeight> (3,032)
165.18914

>  <Cat> (3,032)
S4524

>  <Name> (3,032)
2-Ethoxybenzamide

>  <Synonyms> (3,032)
Ethenzamide

>  <Target> (3,032)
Immunology & Inflamm

>  <Form> (3,032)
Free Base

>  <CAS> (3,032)
938-73-8

>  <URL> (3,032)
http://www.selleckchem.com/products/2-ethoxybenzamide.html

$$$$

csChFnd80/07292114262D

 12 11  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
    8.4871    2.1000    0.0000 N   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
    9.6995    0.0000    0.0000 C   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
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,033)
4713

>  <Formula> (3,033)
C8H15NO3

>  <MolWeight> (3,033)
173.2096

>  <Cat> (3,033)
S4534

>  <Name> (3,033)
6-Acetamidohexanoic acid

>  <Synonyms> (3,033)
6-Acetamidocaproic acid

>  <Target> (3,033)
Others

>  <Form> (3,033)
Free Base

>  <CAS> (3,033)
57-08-9

>  <URL> (3,033)
http://www.selleckchem.com/products/6-acetamidohexanoic-acid.html

$$$$

csChFnd80/07292114262D

 11 12  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
    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> (3,034)
4714

>  <Formula> (3,034)
C9H7NO

>  <MolWeight> (3,034)
145.15798

>  <Cat> (3,034)
S4547

>  <Name> (3,034)
8-Hydroxyquinoline

>  <Synonyms> (3,034)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (3,034)
Anti-infection

>  <Form> (3,034)
Free Base

>  <CAS> (3,034)
148-24-3

>  <URL> (3,034)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/07292114262D

  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> (3,035)
4720

>  <Formula> (3,035)
C4H7NO2S

>  <MolWeight> (3,035)
133.16888

>  <Cat> (3,035)
S4993

>  <Name> (3,035)
Timonacic

>  <Synonyms> (3,035)
Thiazolidine-4-carboxylic acid; Detoxepa; Hepalidine; 1,3-Thiazolidine-4-carboxylic acid

>  <Target> (3,035)
Others

>  <Form> (3,035)
Free Base

>  <CAS> (3,035)
444-27-9

>  <URL> (3,035)
http://www.selleckchem.com/products/timonacic.html

$$$$

csChFnd80/07292114262D

 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> (3,036)
4722

>  <Formula> (3,036)
C29H37N7O5S

>  <MolWeight> (3,036)
595.71298

>  <Cat> (3,036)
S5078

>  <Name> (3,036)
Osimertinib mesylate

>  <Synonyms> (3,036)
AZD9291 mesylate

>  <Target> (3,036)
EGFR

>  <Form> (3,036)
mesylate

>  <CAS> (3,036)
1421373-66-1

>  <URL> (3,036)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/07292114262D

 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> (3,037)
4724

>  <Formula> (3,037)
C14H14O3

>  <MolWeight> (3,037)
230.25916

>  <Cat> (3,037)
S5177

>  <Name> (3,037)
Naproxen

>  <Synonyms> (3,037)
N/A

>  <Target> (3,037)
COX

>  <Form> (3,037)
Free Base

>  <CAS> (3,037)
22204-53-1

>  <URL> (3,037)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/07292114262D

 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> (3,038)
4728

>  <Formula> (3,038)
C6H10N2O5

>  <MolWeight> (3,038)
190.154

>  <Cat> (3,038)
S5301

>  <Name> (3,038)
Carglumic Acid

>  <Synonyms> (3,038)
Carbamylglutamic acid, Carbamino-L-glutamic acid, Ureidoglutaric acid, N-Carbamylglutamate

>  <Target> (3,038)
Others

>  <Form> (3,038)
Free Base

>  <CAS> (3,038)
1188-38-1

>  <URL> (3,038)
http://www.selleckchem.com/products/carglumic-acid.html

$$$$

csChFnd80/07292114262D

 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> (3,039)
4731

>  <Formula> (3,039)
C19H17N4NaO2S

>  <MolWeight> (3,039)
388.41865

>  <Cat> (3,039)
S5502

>  <Name> (3,039)
Ilaprazole sodium

>  <Synonyms> (3,039)
IY-81149 sodium

>  <Target> (3,039)
Proton Pump

>  <Form> (3,039)
Sodium Salt

>  <CAS> (3,039)
172152-50-0

>  <URL> (3,039)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/07292114262D

  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> (3,040)
4732

>  <Formula> (3,040)
C3H7NO2

>  <MolWeight> (3,040)
89.09318

>  <Cat> (3,040)
S5526

>  <Name> (3,040)
¦Â-Alanine

>  <Synonyms> (3,040)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (3,040)
Others

>  <Form> (3,040)
Free Base

>  <CAS> (3,040)
107-95-9

>  <URL> (3,040)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/07292114262D

 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> (3,041)
4733

>  <Formula> (3,041)
C13H12Cl2O4

>  <MolWeight> (3,041)
303.13798

>  <Cat> (3,041)
S5561

>  <Name> (3,041)
Ethacrynic Acid

>  <Synonyms> (3,041)
N/A

>  <Target> (3,041)
Others

>  <Form> (3,041)
Free Base

>  <CAS> (3,041)
58-54-8

>  <URL> (3,041)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/07292114262D

 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
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    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
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    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
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  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> (3,042)
4738

>  <Formula> (3,042)
C19H24ClNO

>  <MolWeight> (3,042)
317.85296

>  <Cat> (3,042)
S5656

>  <Name> (3,042)
Diphenylpyraline hydrochloride

>  <Synonyms> (3,042)
N/A

>  <Target> (3,042)
Histamine Receptor

>  <Form> (3,042)
hydrochloride

>  <CAS> (3,042)
132-18-3

>  <URL> (3,042)
http://www.selleckchem.com/products/diphenylpyraline-hydrochloride.html

$$$$

csChFnd80/07292114262D

 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
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   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
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   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> (3,043)
4739

>  <Formula> (3,043)
C17H18N3NaO3S

>  <MolWeight> (3,043)
367.39789

>  <Cat> (3,043)
S5658

>  <Name> (3,043)
Omeprazole Sodium

>  <Synonyms> (3,043)
N/A

>  <Target> (3,043)
Proton Pump

>  <Form> (3,043)
Sodium Salt

>  <CAS> (3,043)
95510-70-6

>  <URL> (3,043)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/07292114262D

 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
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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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
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,044)
4740

>  <Formula> (3,044)
C20H32ClNO2

>  <MolWeight> (3,044)
353.92658

>  <Cat> (3,044)
S5665

>  <Name> (3,044)
Drofenine Hydrochloride

>  <Synonyms> (3,044)
N/A

>  <Target> (3,044)
Others

>  <Form> (3,044)
hydrochloride

>  <CAS> (3,044)
548-66-3

>  <URL> (3,044)
http://www.selleckchem.com/products/drofenine-hydrochloride.html

$$$$

csChFnd80/07292114262D

 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
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    4.8489    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  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> (3,045)
4741

>  <Formula> (3,045)
C16H26ClNO3

>  <MolWeight> (3,045)
315.83554

>  <Cat> (3,045)
S5666

>  <Name> (3,045)
Moxisylyte hydrochloride

>  <Synonyms> (3,045)
thymoxamine hydrochloride

>  <Target> (3,045)
Adrenergic Receptor

>  <Form> (3,045)
hydrochloride

>  <CAS> (3,045)
964-52-3

>  <URL> (3,045)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/07292114262D

 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
    6.0622    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
  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
 14 15  1  0  0  0  0
 12 14  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
 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> (3,046)
4742

>  <Formula> (3,046)
C18H24ClNO3

>  <MolWeight> (3,046)
337.84106

>  <Cat> (3,046)
S5669

>  <Name> (3,046)
Isoxsuprine hydrochloride

>  <Synonyms> (3,046)
N/A

>  <Target> (3,046)
Adrenergic Receptor

>  <Form> (3,046)
hydrochloride

>  <CAS> (3,046)
579-56-6

>  <URL> (3,046)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/07292114262D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.4294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,047)
4743

>  <Formula> (3,047)
C16H21Cl2N3

>  <MolWeight> (3,047)
326.26404

>  <Cat> (3,047)
S5670

>  <Name> (3,047)
Chloropyramine hydrochloride

>  <Synonyms> (3,047)
Halopyramine hydrochloride

>  <Target> (3,047)
Histamine Receptor

>  <Form> (3,047)
hydrochloride

>  <CAS> (3,047)
6170-42-9

>  <URL> (3,047)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/07292114262D

 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
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,048)
4746

>  <Formula> (3,048)
C6H7N5O3

>  <MolWeight> (3,048)
197.15148

>  <Cat> (3,048)
S5677

>  <Name> (3,048)
Xanthopterin Hydrate

>  <Synonyms> (3,048)
N/A

>  <Target> (3,048)
Others

>  <Form> (3,048)
Hydrate

>  <CAS> (3,048)
5979-01-1

>  <URL> (3,048)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/07292114262D

 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
   14.0079   10.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   17.6631   13.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4824   14.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9082   14.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    7.4055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    6.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    8.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9303    7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1303    7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   25.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3006    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    2.7863    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4972    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0856    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9392    2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0698    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732    2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9558    4.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8574    0.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9558    6.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7751    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2009    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 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> (3,049)
4749

>  <Formula> (3,049)
C22H40N2O12S

>  <MolWeight> (3,049)
556.6242

>  <Cat> (3,049)
S5683

>  <Name> (3,049)
Isoproterenol sulfate dihydrate

>  <Synonyms> (3,049)
N/A

>  <Target> (3,049)
Adrenergic Receptor

>  <Form> (3,049)
dihydrate

>  <CAS> (3,049)
299-95-6

>  <URL> (3,049)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/07292114262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,050)
4750

>  <Formula> (3,050)
C15H14O3

>  <MolWeight> (3,050)
242.26986

>  <Cat> (3,050)
S5684

>  <Name> (3,050)
Lapachol

>  <Synonyms> (3,050)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (3,050)
Anti-infection

>  <Form> (3,050)
Free Base

>  <CAS> (3,050)
84-79-7

>  <URL> (3,050)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/07292114262D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    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
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (3,051)
4752

>  <Formula> (3,051)
C15H8N2O2

>  <MolWeight> (3,051)
248.23622

>  <Cat> (3,051)
S5686

>  <Name> (3,051)
Tryptanthrin

>  <Synonyms> (3,051)
N/A

>  <Target> (3,051)
Immunology & Inflamm

>  <Form> (3,051)
Free Base

>  <CAS> (3,051)
13220-57-0

>  <URL> (3,051)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/07292114262D

 24 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
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  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (3,052)
4759

>  <Formula> (3,052)
C16H16N4O2S2

>  <MolWeight> (3,052)
360.45384

>  <Cat> (3,052)
S5696

>  <Name> (3,052)
JNJ0966

>  <Synonyms> (3,052)
N/A

>  <Target> (3,052)
Others

>  <Form> (3,052)
Free Base

>  <CAS> (3,052)
315705-75-0

>  <URL> (3,052)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/07292114262D

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 10 13  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 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
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M  END
>  <Mol_ID> (3,053)
4761

>  <Formula> (3,053)
C19H24N2O6

>  <MolWeight> (3,053)
376.40366

>  <Cat> (3,053)
S5698

>  <Name> (3,053)
Ketorolac tromethamine salt

>  <Synonyms> (3,053)
N/A

>  <Target> (3,053)
COX

>  <Form> (3,053)
tromethamine salt

>  <CAS> (3,053)
74103-07-4

>  <URL> (3,053)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/07292114262D

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  1 24  1  6  0  0  0
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  2 25  1  6  0  0  0
  3  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 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> (3,054)
4762

>  <Formula> (3,054)
C17H24BrNO6

>  <MolWeight> (3,054)
418.27956

>  <Cat> (3,054)
S5699

>  <Name> (3,054)
Scopolamine N-Oxide HydrobroMide Monohydrate

>  <Synonyms> (3,054)
Hyoscine N-oxide HydrobroMide Monohydrate, Genoscopolamine HydrobroMide Monohydrate

>  <Target> (3,054)
AChR

>  <Form> (3,054)
Monohydrate

>  <CAS> (3,054)
6106-81-6

>  <URL> (3,054)
http://www.selleckchem.com/products/scopolamine-n-oxide-hydrobromide-monohydrate.html

$$$$

csChFnd80/07292114262D

 31 32  0  0  0  0  0  0  0  0999 V2000
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 21  4  1  0  0  0  0
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 17 11  1  0  0  0  0
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 27 21  1  0  0  0  0
 21 28  1  1  0  0  0
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M  END
>  <Mol_ID> (3,055)
4763

>  <Formula> (3,055)
C23H36O7

>  <MolWeight> (3,055)
424.52774

>  <Cat> (3,055)
S5713

>  <Name> (3,055)
Pravastatin

>  <Synonyms> (3,055)
N/A

>  <Target> (3,055)
HMG-CoA Reductase

>  <Form> (3,055)
Free Base

>  <CAS> (3,055)
81093-37-0

>  <URL> (3,055)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/07292114262D

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   13.8476    4.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.8257    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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 24 29  2  0  0  0  0
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 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> (3,056)
4764

>  <Formula> (3,056)
C33H35FN2O5

>  <MolWeight> (3,056)
558.6398032

>  <Cat> (3,056)
S5715

>  <Name> (3,056)
atorvastatin

>  <Synonyms> (3,056)
N/A

>  <Target> (3,056)
HMG-CoA Reductase

>  <Form> (3,056)
Free Base

>  <CAS> (3,056)
110862-48-1

>  <URL> (3,056)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/07292114262D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,057)
4771

>  <Formula> (3,057)
C13H16N2

>  <MolWeight> (3,057)
200.27954

>  <Cat> (3,057)
S5727

>  <Name> (3,057)
Tetryzoline

>  <Synonyms> (3,057)
Tetrahydrozoline

>  <Target> (3,057)
Adrenergic Receptor

>  <Form> (3,057)
Free Base

>  <CAS> (3,057)
84-22-0

>  <URL> (3,057)
http://www.selleckchem.com/products/tetryzoline.html

$$$$

csChFnd80/07292114262D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,058)
4773

>  <Formula> (3,058)
C12H18N2O4

>  <MolWeight> (3,058)
254.28232

>  <Cat> (3,058)
S5735

>  <Name> (3,058)
Midodrine

>  <Synonyms> (3,058)
N/A

>  <Target> (3,058)
Adrenergic Receptor

>  <Form> (3,058)
Free Base

>  <CAS> (3,058)
42794-76-3

>  <URL> (3,058)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/07292114262D

 27 28  0  0  0  0  0  0  0  0999 V2000
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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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    7.0000    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
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 27 23  1  0  0  0  0
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M  END
>  <Mol_ID> (3,059)
4775

>  <Formula> (3,059)
C20H24Cl2N2O3

>  <MolWeight> (3,059)
411.32216

>  <Cat> (3,059)
S5737

>  <Name> (3,059)
Diclofenac Epolamine

>  <Synonyms> (3,059)
DHEP, DIEP, diclofenac hydroxyethylpyrrolidine

>  <Target> (3,059)
Immunology & Inflamm

>  <Form> (3,059)
Epolamine

>  <CAS> (3,059)
119623-66-4

>  <URL> (3,059)
http://www.selleckchem.com/products/diclofenac-epolamine.html

$$$$

csChFnd80/07292114262D

 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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 11 16  2  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> (3,060)
4785

>  <Formula> (3,060)
C17H19ClN2S

>  <MolWeight> (3,060)
318.86416

>  <Cat> (3,060)
S5749

>  <Name> (3,060)
Chlorpromazine

>  <Synonyms> (3,060)
N/A

>  <Target> (3,060)
Others

>  <Form> (3,060)
Free Base

>  <CAS> (3,060)
50-53-3

>  <URL> (3,060)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/07292114262D

 30 34  0  0  0  0  0  0  0  0999 V2000
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4789

>  <Formula> (3,061)
C24H19FN2O3

>  <MolWeight> (3,061)
402.4176632

>  <Cat> (3,061)
S5753

>  <Name> (3,061)
Setipiprant(ACT-129968, KYTH-105)

>  <Synonyms> (3,061)
N/A

>  <Target> (3,061)
Immunology & Inflamm

>  <Form> (3,061)
Free Base

>  <CAS> (3,061)
866460-33-5

>  <URL> (3,061)
http://www.selleckchem.com/products/act-129968-setipiprant.html

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>  <Mol_ID> (3,062)
4797

>  <Formula> (3,062)
C6H8O7

>  <MolWeight> (3,062)
192.12352

>  <Cat> (3,062)
S5761

>  <Name> (3,062)
Citric acid

>  <Synonyms> (3,062)
N/A

>  <Target> (3,062)
Others

>  <Form> (3,062)
Free Base

>  <CAS> (3,062)
77-92-9

>  <URL> (3,062)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,063)
4800

>  <Formula> (3,063)
C22H21N3O2

>  <MolWeight> (3,063)
359.42104

>  <Cat> (3,063)
S5764

>  <Name> (3,063)
YM 90709

>  <Synonyms> (3,063)
N/A

>  <Target> (3,063)
IL Receptor

>  <Form> (3,063)
Free Base

>  <CAS> (3,063)
163769-88-8

>  <URL> (3,063)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,064)
4803

>  <Formula> (3,064)
C30H53N3O6

>  <MolWeight> (3,064)
551.75832

>  <Cat> (3,064)
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>  <Name> (3,064)
Aliskiren

>  <Synonyms> (3,064)
N/A

>  <Target> (3,064)
Others

>  <Form> (3,064)
Free Base

>  <CAS> (3,064)
173334-57-1

>  <URL> (3,064)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,065)
4806

>  <Formula> (3,065)
C6H11NOS2

>  <MolWeight> (3,065)
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>  <Cat> (3,065)
S5771

>  <Name> (3,065)
sulforaphane

>  <Synonyms> (3,065)
N/A

>  <Target> (3,065)
Nrf2

>  <Form> (3,065)
Free Base

>  <CAS> (3,065)
4478-93-7

>  <URL> (3,065)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/07292114262D

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AS-8351

>  <Synonyms> (3,066)
N/A

>  <Target> (3,066)
Histone Demethylase

>  <Form> (3,066)
Free Base

>  <CAS> (3,066)
796-42-9

>  <URL> (3,066)
http://www.selleckchem.com/products/as-8351.html

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4809

>  <Formula> (3,067)
C17H10F9NO2

>  <MolWeight> (3,067)
431.2524288

>  <Cat> (3,067)
S5775

>  <Name> (3,067)
SR1078

>  <Synonyms> (3,067)
N/A

>  <Target> (3,067)
Others

>  <Form> (3,067)
Free Base

>  <CAS> (3,067)
1246525-60-9

>  <URL> (3,067)
http://www.selleckchem.com/products/sr1078.html

$$$$

csChFnd80/07292114262D

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4813

>  <Formula> (3,068)
C19H21N5O4

>  <MolWeight> (3,068)
383.40114

>  <Cat> (3,068)
S5780

>  <Name> (3,068)
Prazosin

>  <Synonyms> (3,068)
N/A

>  <Target> (3,068)
Adrenergic Receptor

>  <Form> (3,068)
Free Base

>  <CAS> (3,068)
19216-56-9

>  <URL> (3,068)
http://www.selleckchem.com/products/prazosin.html

$$$$

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4814

>  <Formula> (3,069)
C28H27NO4S

>  <MolWeight> (3,069)
473.58328

>  <Cat> (3,069)
S5781

>  <Name> (3,069)
Raloxifene

>  <Synonyms> (3,069)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129 

>  <Target> (3,069)
Estrogen/progestogen

>  <Form> (3,069)
Free Base

>  <CAS> (3,069)
84449-90-1

>  <URL> (3,069)
http://www.selleckchem.com/products/raloxifene.html

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M  END
>  <Mol_ID> (3,070)
4818

>  <Formula> (3,070)
C31H44N2O5S

>  <MolWeight> (3,070)
556.75646

>  <Cat> (3,070)
S5787

>  <Name> (3,070)
Dronedarone

>  <Synonyms> (3,070)
SR33589

>  <Target> (3,070)
Others

>  <Form> (3,070)
Free Base

>  <CAS> (3,070)
141626-36-0

>  <URL> (3,070)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,071)
4819

>  <Formula> (3,071)
C16H17BrN2S

>  <MolWeight> (3,071)
349.28858

>  <Cat> (3,071)
S5791

>  <Name> (3,071)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (3,071)
N/A

>  <Target> (3,071)
p53

>  <Form> (3,071)
hydrobromide 

>  <CAS> (3,071)
511296-88-1

>  <URL> (3,071)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/07292114262D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,072)
4820

>  <Formula> (3,072)
C22H21ClN2O3

>  <MolWeight> (3,072)
396.86674

>  <Cat> (3,072)
S5792

>  <Name> (3,072)
CID 2011756

>  <Synonyms> (3,072)
N/A

>  <Target> (3,072)
Serine/threonin kina

>  <Form> (3,072)
Free Base

>  <CAS> (3,072)
638156-11-3

>  <URL> (3,072)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/07292114262D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
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 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
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 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
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 18 10  1  0  0  0  0
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M  END
>  <Mol_ID> (3,073)
4821

>  <Formula> (3,073)
C22H23N5O

>  <MolWeight> (3,073)
373.45092

>  <Cat> (3,073)
S5793

>  <Name> (3,073)
Motesanib (AMG-706)

>  <Synonyms> (3,073)
N/A

>  <Target> (3,073)
VEGFR

>  <Form> (3,073)
Free Base

>  <CAS> (3,073)
453562-69-1

>  <URL> (3,073)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/07292114262D

 37 40  0  0  0  0  0  0  0  0999 V2000
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  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
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M  END
>  <Mol_ID> (3,074)
4822

>  <Formula> (3,074)
C26H43NO5

>  <MolWeight> (3,074)
449.62332

>  <Cat> (3,074)
S5794

>  <Name> (3,074)
Glycochenodeoxycholic acid

>  <Synonyms> (3,074)
Glycochenodeoxycholate, Chenodeoxycholylglycine, Glycine chenodeoxycholate

>  <Target> (3,074)
Others

>  <Form> (3,074)
Free Base

>  <CAS> (3,074)
640-79-9

>  <URL> (3,074)
http://www.selleckchem.com/products/glycochenodeoxycholic-acid.html

$$$$

csChFnd80/07292114262D

 13 14  0  0  0  0  0  0  0  0999 V2000
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  1  3  2  0  0  0  0
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  3  8  1  0  0  0  0
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  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (3,075)
4823

>  <Formula> (3,075)
C12H13N

>  <MolWeight> (3,075)
171.23832

>  <Cat> (3,075)
S5795

>  <Name> (3,075)
Rasagiline

>  <Synonyms> (3,075)
TVP-1012

>  <Target> (3,075)
MAO

>  <Form> (3,075)
Free Base

>  <CAS> (3,075)
136236-51-6

>  <URL> (3,075)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/07292114262D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,076)
4824

>  <Formula> (3,076)
C15H11Cl2NO3

>  <MolWeight> (3,076)
324.15874

>  <Cat> (3,076)
S5800

>  <Name> (3,076)
Alda 1

>  <Synonyms> (3,076)
N/A

>  <Target> (3,076)
Dehydrogenase

>  <Form> (3,076)
Free Base

>  <CAS> (3,076)
349438-38-6

>  <URL> (3,076)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,077)
4826

>  <Formula> (3,077)
C15H24ClNO2

>  <MolWeight> (3,077)
285.80956

>  <Cat> (3,077)
S5802

>  <Name> (3,077)
Alprenolol hydrochloride

>  <Synonyms> (3,077)
N/A

>  <Target> (3,077)
Adrenergic Receptor

>  <Form> (3,077)
Hydrochloride

>  <CAS> (3,077)
13707-88-5

>  <URL> (3,077)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/07292114262D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,078)
4830

>  <Formula> (3,078)
C20H26N2O3

>  <MolWeight> (3,078)
342.43204

>  <Cat> (3,078)
S5806

>  <Name> (3,078)
Cilostamide

>  <Synonyms> (3,078)
OPC 3689

>  <Target> (3,078)
PDE

>  <Form> (3,078)
Free Base

>  <CAS> (3,078)
68550-75-4

>  <URL> (3,078)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/07292114262D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,079)
4831

>  <Formula> (3,079)
C20H18N2O4S

>  <MolWeight> (3,079)
382.43292

>  <Cat> (3,079)
S5807

>  <Name> (3,079)
HMN-176

>  <Synonyms> (3,079)
N/A

>  <Target> (3,079)
Others

>  <Form> (3,079)
Free Base

>  <CAS> (3,079)
173529-10-7

>  <URL> (3,079)
http://www.selleckchem.com/products/hmn-176.html

$$$$

csChFnd80/07292114262D

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 24 25  1  0  0  0  0
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 30 31  1  0  0  0  0
 27 30  1  0  0  0  0
 18 24  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
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 19 32  1  0  0  0  0
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  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,080)
4832

>  <Formula> (3,080)
C29H27F2N7O5S

>  <MolWeight> (3,080)
623.6303864

>  <Cat> (3,080)
S5808

>  <Name> (3,080)
Relugolix

>  <Synonyms> (3,080)
RVT-601, TAK-385

>  <Target> (3,080)
Estrogen/progestogen

>  <Form> (3,080)
Free Base

>  <CAS> (3,080)
737789-87-6

>  <URL> (3,080)
http://www.selleckchem.com/products/relugolix.html

$$$$

csChFnd80/07292114262D

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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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (3,081)
4835

>  <Formula> (3,081)
C22H28ClNO5

>  <MolWeight> (3,081)
421.91442

>  <Cat> (3,081)
S5812

>  <Name> (3,081)
Choline Fenofibrate

>  <Synonyms> (3,081)
N/A

>  <Target> (3,081)
PPAR

>  <Form> (3,081)
Free Base

>  <CAS> (3,081)
856676-23-8

>  <URL> (3,081)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,082)
4836

>  <Formula> (3,082)
C12H17N3O3S

>  <MolWeight> (3,082)
283.34668

>  <Cat> (3,082)
S5814

>  <Name> (3,082)
cariporide

>  <Synonyms> (3,082)
N/A

>  <Target> (3,082)
Sodium Channel

>  <Form> (3,082)
Free Base

>  <CAS> (3,082)
159138-80-4

>  <URL> (3,082)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,083)
4837

>  <Formula> (3,083)
C18H19F3N2O4S2

>  <MolWeight> (3,083)
448.4796696

>  <Cat> (3,083)
S5815

>  <Name> (3,083)
WAY-316606

>  <Synonyms> (3,083)
N/A

>  <Target> (3,083)
Wnt/beta-catenin

>  <Form> (3,083)
Free Base

>  <CAS> (3,083)
915759-45-4

>  <URL> (3,083)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/07292114262D

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PPAR

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1014691-61-2

>  <URL> (3,084)
http://www.selleckchem.com/products/gsk0660.html

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C21H16FN7O

>  <MolWeight> (3,085)
401.3964432

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S5818

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acalisib (GS-9820)

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CAL-120

>  <Target> (3,085)
PI3K

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Free Base

>  <CAS> (3,085)
870281-34-8

>  <URL> (3,085)
http://www.selleckchem.com/products/acalisib-gs-9820.html

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4843

>  <Formula> (3,086)
C18H32O2

>  <MolWeight> (3,086)
280.44548

>  <Cat> (3,086)
S5821

>  <Name> (3,086)
Linoleic acid

>  <Synonyms> (3,086)
9,12-octadecadienoic acid

>  <Target> (3,086)
Others

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Free Base

>  <CAS> (3,086)
60-33-3

>  <URL> (3,086)
http://www.selleckchem.com/products/linoleic-acid.html

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4855

>  <Formula> (3,087)
C24H29N5O3

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435.51876

>  <Cat> (3,087)
S8772

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LY 3200882 

>  <Synonyms> (3,087)
N/A

>  <Target> (3,087)
TGF-beta/Smad

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Free Base

>  <CAS> (3,087)
1898283-02-7

>  <URL> (3,087)
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>  <Formula> (3,088)
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>  <Cat> (3,088)
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>  <Target> (3,088)
HDAC

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Free Base

>  <CAS> (3,088)
2196203-96-8

>  <URL> (3,088)
http://www.selleckchem.com/products/th34.html

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Serine/threonin kina

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2158197-70-5

>  <URL> (3,089)
http://www.selleckchem.com/products/hs-1371.html

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389.3759264

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S8776

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N/A

>  <Target> (3,090)
Histone Acetyltransf

>  <Form> (3,090)
Free Base

>  <CAS> (3,090)
2055397-28-7

>  <URL> (3,090)
http://www.selleckchem.com/products/wm-1119.html

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BTK

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1415823-73-2

>  <URL> (3,091)
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>  <CAS> (3,092)
1370046-40-4

>  <URL> (3,092)
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ERK

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1621999-82-3

>  <URL> (3,094)
http://www.selleckchem.com/products/cc-90003.html

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1219737-12-8

>  <URL> (3,095)
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>  <CAS> (3,096)
2172879-52-4

>  <URL> (3,096)
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>  <Synonyms> (3,097)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (3,097)
Others

>  <Form> (3,097)
Free Base

>  <CAS> (3,097)
313-67-7

>  <URL> (3,097)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,098)
4866

>  <Formula> (3,098)
C24H28O4

>  <MolWeight> (3,098)
380.47672

>  <Cat> (3,098)
S9201

>  <Name> (3,098)
Levistilide A

>  <Synonyms> (3,098)
Diligustilide

>  <Target> (3,098)
P-gp

>  <Form> (3,098)
Free Base

>  <CAS> (3,098)
88182-33-6

>  <URL> (3,098)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/07292114262D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,099)
4873

>  <Formula> (3,099)
C6H6N2O2

>  <MolWeight> (3,099)
138.12404

>  <Cat> (3,099)
S9449

>  <Name> (3,099)
Urocanic acid

>  <Synonyms> (3,099)
N/A

>  <Target> (3,099)
Others

>  <Form> (3,099)
Free Base

>  <CAS> (3,099)
104-98-3

>  <URL> (3,099)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,100)
4877

>  <Formula> (3,100)
C28H32O16

>  <MolWeight> (3,100)
624.54408

>  <Cat> (3,100)
S9455

>  <Name> (3,100)
Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (3,100)
N/A

>  <Target> (3,100)
Others

>  <Form> (3,100)
Free Base

>  <CAS> (3,100)
55033-90-4

>  <URL> (3,100)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,101)
4880

>  <Formula> (3,101)
C11H22ClN

>  <MolWeight> (3,101)
203.75208

>  <Cat> (3,101)
S9459

>  <Name> (3,101)
Mecamylamine Hydrochloride

>  <Synonyms> (3,101)
N/A

>  <Target> (3,101)
N/A

>  <Form> (3,101)
Hydrochloride

>  <CAS> (3,101)
826-39-1

>  <URL> (3,101)
N/A

$$$$

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M  END
>  <Mol_ID> (3,102)
4883

>  <Formula> (3,102)
C32H52Br2N4O4

>  <MolWeight> (3,102)
716.58768

>  <Cat> (3,102)
S9463

>  <Name> (3,102)
Demecarium Bromide

>  <Synonyms> (3,102)
N/A

>  <Target> (3,102)
N/A

>  <Form> (3,102)
Bromide

>  <CAS> (3,102)
56-94-0

>  <URL> (3,102)
N/A

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,103)
4900

>  <Formula> (3,103)
C30H48O2

>  <MolWeight> (3,103)
440.70092

>  <Cat> (3,103)
S9485

>  <Name> (3,103)
Waltonitone

>  <Synonyms> (3,103)
N/A

>  <Target> (3,103)
Others

>  <Form> (3,103)
Free Base

>  <CAS> (3,103)
1252676-55-3

>  <URL> (3,103)
http://www.selleckchem.com/products/waltonitone.html

$$$$

csChFnd80/07292114262D

 28 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,104)
4902

>  <Formula> (3,104)
C20H28O8

>  <MolWeight> (3,104)
396.43152

>  <Cat> (3,104)
S9488

>  <Name> (3,104)
Praeruptorin D

>  <Synonyms> (3,104)
N/A

>  <Target> (3,104)
Immunology & Inflamm

>  <Form> (3,104)
Free Base

>  <CAS> (3,104)
136085-37-5

>  <URL> (3,104)
http://www.selleckchem.com/products/praeruptorin-d.html

$$$$

csChFnd80/07292114262D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,105)
4905

>  <Formula> (3,105)
C30H48O6

>  <MolWeight> (3,105)
504.69852

>  <Cat> (3,105)
S9502

>  <Name> (3,105)
Madecassic acid

>  <Synonyms> (3,105)
Brahmic acid

>  <Target> (3,105)
Immunology & Inflamm

>  <Form> (3,105)
Free Base

>  <CAS> (3,105)
2438-80-4

>  <URL> (3,105)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/07292114262D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   10.9259    6.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  2  1  0  0  0  0
 10  2  2  0  0  0  0
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 13  3  1  0  0  0  0
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 17  4  1  0  0  0  0
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  5 15  1  0  0  0  0
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 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
 20  6  1  0  0  0  0
  6 34  1  1  0  0  0
 14  7  1  0  0  0  0
  7 36  1  6  0  0  0
  8 18  1  0  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 16  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 14 10  1  0  0  0  0
 23 11  2  0  0  0  0
 27 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  1  0  0  0  0
 24 16  2  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 25 19  1  0  0  0  0
 21 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,106)
4906

>  <Formula> (3,106)
C30H46O3

>  <MolWeight> (3,106)
454.68444

>  <Cat> (3,106)
S9505

>  <Name> (3,106)
Oleanonic Acid

>  <Synonyms> (3,106)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (3,106)
Others

>  <Form> (3,106)
Free Base

>  <CAS> (3,106)
17990-42-0

>  <URL> (3,106)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/07292114262D

 28 32  0  0  0  0  0  0  0  0999 V2000
    5.7911    2.8021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    2.1039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5822    2.1039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.2134    2.8021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3687    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    3.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    4.1983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  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
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  5 12  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 19  2  0  0  0  0
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 16 22  1  1  0  0  0
 16 18  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  3  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,107)
4907

>  <Formula> (3,107)
C22H27NO2

>  <MolWeight> (3,107)
337.45528

>  <Cat> (3,107)
S9506

>  <Name> (3,107)
Danazol

>  <Synonyms> (3,107)
WIN-17757; 2,3-Isoxazolethisterone

>  <Target> (3,107)
Estrogen/progestogen

>  <Form> (3,107)
Free Base

>  <CAS> (3,107)
17230-88-5

>  <URL> (3,107)
http://www.selleckchem.com/products/danazol.html

$$$$

csChFnd80/07292114262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,108)
4908

>  <Formula> (3,108)
C8H11NO3

>  <MolWeight> (3,108)
169.17784

>  <Cat> (3,108)
S9507

>  <Name> (3,108)
(?)-Norepinephrine

>  <Synonyms> (3,108)
Arterenol, Levarterenol

>  <Target> (3,108)
Adrenergic Receptor

>  <Form> (3,108)
Free Base

>  <CAS> (3,108)
51-41-2

>  <URL> (3,108)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/07292114262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9495    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7 13  1  0  0  0  0
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 10 13  2  0  0  0  0
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 12 17  1  0  0  0  0
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 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> (3,109)
4911

>  <Formula> (3,109)
C19H22ClN

>  <MolWeight> (3,109)
299.83768

>  <Cat> (3,109)
S9510

>  <Name> (3,109)
Protriptyline hydrochloride

>  <Synonyms> (3,109)
N/A

>  <Target> (3,109)
5-HT Receptor

>  <Form> (3,109)
hydrochloride

>  <CAS> (3,109)
1225-55-4

>  <URL> (3,109)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/07292114262D

 68 71  0  0  0  0  0  0  0  0999 V2000
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   12.1063    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 21  1  1  0  0  0
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 29 30  1  0  0  0  0
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 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 25  1  0  0  0  0
 30 37  1  1  0  0  0
 28 38  1  1  0  0  0
 35 39  1  1  0  0  0
 33 40  1  1  0  0  0
 31 41  1  6  0  0  0
 29 42  1  6  0  0  0
 34 43  1  6  0  0  0
 36 44  1  6  0  0  0
 38 45  1  0  0  0  0
 46 45  1  1  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 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 50 52  1  1  0  0  0
 48 53  1  1  0  0  0
 51 54  1  6  0  0  0
 49 55  1  6  0  0  0
 53 56  1  0  0  0  0
 40 57  1  0  0  0  0
 58 57  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 58  1  0  0  0  0
 62 64  1  1  0  0  0
 60 65  1  1  0  0  0
 61 66  1  6  0  0  0
 63 67  1  6  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Mol_ID> (3,110)
4912

>  <Formula> (3,110)
C44H64O24

>  <MolWeight> (3,110)
976.96456

>  <Cat> (3,110)
S9511

>  <Name> (3,110)
Crocin I

>  <Synonyms> (3,110)
N/A

>  <Target> (3,110)
Others

>  <Form> (3,110)
Free Base

>  <CAS> (3,110)
94238-00-3

>  <URL> (3,110)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/07292114262D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    8.5957    6.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.8443    5.5809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1117    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1 21  1  6  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 22  1  1  0  0  0
  6  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 20  4  1  0  0  0  0
  4 23  1  1  0  0  0
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 13  5  1  0  0  0  0
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 10  6  1  0  0  0  0
  8  6  1  0  0  0  0
  6 32  1  1  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
  7 31  1  6  0  0  0
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 17  8  1  0  0  0  0
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 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
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 25 15  1  0  0  0  0
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 18 30  1  6  0  0  0
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 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 25 34  1  1  0  0  0
 36 28  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,111)
4913

>  <Formula> (3,111)
C30H48O5

>  <MolWeight> (3,111)
488.69912

>  <Cat> (3,111)
S9514

>  <Name> (3,111)
Rotundic acid

>  <Synonyms> (3,111)
Rutundic acid

>  <Target> (3,111)
Others

>  <Form> (3,111)
Free Base

>  <CAS> (3,111)
20137-37-5

>  <URL> (3,111)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/07292114262D

 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
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  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> (3,112)
4916

>  <Formula> (3,112)
C15H22O2

>  <MolWeight> (3,112)
234.33398

>  <Cat> (3,112)
S9554

>  <Name> (3,112)
Bakkenolide A

>  <Synonyms> (3,112)
Fukinanolid

>  <Target> (3,112)
Others

>  <Form> (3,112)
Free Base

>  <CAS> (3,112)
19906-72-0

>  <URL> (3,112)
http://www.selleckchem.com/products/bakkenolide-a.html

$$$$

csChFnd80/07292114262D

 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> (3,113)
4950

>  <Formula> (3,113)
C7H16N2O

>  <MolWeight> (3,113)
144.21474

>  <Cat> (3,113)
S6187

>  <Name> (3,113)
N-(5-Aminopentyl)acetamide

>  <Synonyms> (3,113)
Monoacetylcadaverine, N-Acetylcadaverine

>  <Target> (3,113)
Others

>  <Form> (3,113)
free base

>  <CAS> (3,113)
32343-73-0

>  <URL> (3,113)
http://www.selleck.cn/products/n-aminopentyl-acetamide.html

$$$$

csChFnd80/07292114262D

  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> (3,114)
4961

>  <Formula> (3,114)
C4H8S

>  <MolWeight> (3,114)
88.17132

>  <Cat> (3,114)
S6204

>  <Name> (3,114)
Allyl Methyl Sulfide

>  <Synonyms> (3,114)
3-Methylthio-1-propene

>  <Target> (3,114)
Others

>  <Form> (3,114)
free base

>  <CAS> (3,114)
10152-76-8

>  <URL> (3,114)
http://www.selleck.cn/products/allyl-methyl-sulfide.html

$$$$

csChFnd80/07292114262D

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    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
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    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
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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 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> (3,115)
5025

>  <Formula> (3,115)
C15H24

>  <MolWeight> (3,115)
204.35106

>  <Cat> (3,115)
S6058

>  <Name> (3,115)
¦Â-Caryophyllene

>  <Synonyms> (3,115)
N/A

>  <Target> (3,115)
Immunology & Inflamm

>  <Form> (3,115)
free base

>  <CAS> (3,115)
87-44-5

>  <URL> (3,115)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/07292114262D

 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> (3,116)
5031

>  <Formula> (3,116)
C22H26N2O9

>  <MolWeight> (3,116)
462.44984

>  <Cat> (3,116)
S6068

>  <Name> (3,116)
Doxycycline monohydrate

>  <Synonyms> (3,116)
N/A

>  <Target> (3,116)
Anti-infection

>  <Form> (3,116)
monohydrate

>  <CAS> (3,116)
17086-28-1

>  <URL> (3,116)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/07292114262D

 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> (3,117)
5035

>  <Formula> (3,117)
C14H11Cl2NO2

>  <MolWeight> (3,117)
296.14864

>  <Cat> (3,117)
S6073

>  <Name> (3,117)
Diclofenac acid

>  <Synonyms> (3,117)
N/A

>  <Target> (3,117)
COX

>  <Form> (3,117)
free base

>  <CAS> (3,117)
15307-86-5

>  <URL> (3,117)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/07292114262D

 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> (3,118)
5048

>  <Formula> (3,118)
C10H7NO2

>  <MolWeight> (3,118)
173.16808

>  <Cat> (3,118)
S6095

>  <Name> (3,118)
Quinoline-4-carboxylic acid

>  <Synonyms> (3,118)
4-Carboxyquinoline

>  <Target> (3,118)
Others

>  <Form> (3,118)
free base

>  <CAS> (3,118)
486-74-8

>  <URL> (3,118)
http://www.selleck.cn/products/quinoline-4-carboxylic-acid.html

$$$$

csChFnd80/07292114262D

 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> (3,119)
5065

>  <Formula> (3,119)
C10H18O

>  <MolWeight> (3,119)
154.24932

>  <Cat> (3,119)
S6118

>  <Name> (3,119)
Terpinen-4-ol

>  <Synonyms> (3,119)
N/A

>  <Target> (3,119)
Anti-infection

>  <Form> (3,119)
free base

>  <CAS> (3,119)
562-74-3

>  <URL> (3,119)
http://www.selleck.cn/products/terpinen-4-ol.html

$$$$

csChFnd80/07292114262D

  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> (3,120)
5077

>  <Formula> (3,120)
C4H8N2O3

>  <MolWeight> (3,120)
132.11792

>  <Cat> (3,120)
S6143

>  <Name> (3,120)
Ureidopropionic acid

>  <Synonyms> (3,120)
N/A

>  <Target> (3,120)
Others

>  <Form> (3,120)
free base

>  <CAS> (3,120)
462-88-4

>  <URL> (3,120)
http://www.selleck.cn/products/ureidopropionic-acid.html

$$$$

csChFnd80/07292114262D

 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> (3,121)
5080

>  <Formula> (3,121)
C16H30O4

>  <MolWeight> (3,121)
286.407

>  <Cat> (3,121)
S6147

>  <Name> (3,121)
Hexadecanedioic acid

>  <Synonyms> (3,121)
Thapsic acid, Hexadecanedioate, Palmitic acid

>  <Target> (3,121)
Others

>  <Form> (3,121)
free base

>  <CAS> (3,121)
505-54-4

>  <URL> (3,121)
http://www.selleck.cn/products/hexadecanedioic-acid.html

$$$$

csChFnd80/07292114262D

  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> (3,122)
5104

>  <Formula> (3,122)
C6H5NO2

>  <MolWeight> (3,122)
123.1094

>  <Cat> (3,122)
S6249

>  <Name> (3,122)
Picolinic acid (PCL 016)

>  <Synonyms> (3,122)
N/A

>  <Target> (3,122)
Immunology & Inflamm

>  <Form> (3,122)
free base

>  <CAS> (3,122)
98-98-6

>  <URL> (3,122)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/07292114262D

 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> (3,123)
5126

>  <Formula> (3,123)
C9H10O3

>  <MolWeight> (3,123)
166.1739

>  <Cat> (3,123)
S6273

>  <Name> (3,123)
2-(4-Methoxyphenyl)acetic acid

>  <Synonyms> (3,123)
p-Anisylacetic acid, 4-Methoxyphenylacetic acid

>  <Target> (3,123)
Others

>  <Form> (3,123)
free base

>  <CAS> (3,123)
104-01-8

>  <URL> (3,123)
http://www.selleck.cn/products/2-4-methoxyphenyl-acetic-acid.html

$$$$

csChFnd80/07292114262D

 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> (3,124)
5140

>  <Formula> (3,124)
C26H38Cl2N10O4

>  <MolWeight> (3,124)
625.55052

>  <Cat> (3,124)
S6288

>  <Name> (3,124)
Chlorhexidine diacetate

>  <Synonyms> (3,124)
Hibitane diacetate

>  <Target> (3,124)
Anti-infection

>  <Form> (3,124)
diacetate

>  <CAS> (3,124)
56-95-1

>  <URL> (3,124)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/07292114262D

 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> (3,125)
5144

>  <Formula> (3,125)
C8H8O3

>  <MolWeight> (3,125)
152.14732

>  <Cat> (3,125)
S6295

>  <Name> (3,125)
2-Methoxybenzoic acid

>  <Synonyms> (3,125)
o-Anisic acid

>  <Target> (3,125)
Others

>  <Form> (3,125)
free base

>  <CAS> (3,125)
579-75-9

>  <URL> (3,125)
http://www.selleck.cn/products/2-methoxybenzoic-acid.html

$$$$

csChFnd80/07292114262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   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
  2  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
M  END
>  <Mol_ID> (3,126)
5175

>  <Formula> (3,126)
C4H8O2S

>  <MolWeight> (3,126)
120.17012

>  <Cat> (3,126)
S6341

>  <Name> (3,126)
3-(Methylthio)propionic acid

>  <Synonyms> (3,126)
3-methylthiopropionate, 4-Thiapentanoic acid, 3-Methylsulfanylpropionic acid

>  <Target> (3,126)
Others

>  <Form> (3,126)
free base

>  <CAS> (3,126)
646-01-5

>  <URL> (3,126)
http://www.selleck.cn/products/methylthio-propionic-acid.html

$$$$

csChFnd80/07292114262D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.2610    3.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    2.8056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2610    4.9085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5987    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5987    5.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0365    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3864    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.8056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8348    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0577    6.6543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6560    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4542    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4238    6.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337    7.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8469    8.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1854    8.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    9.8589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0084   10.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630   11.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5731   12.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8300   11.6699    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2836    2.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    4.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1263   11.7055    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  6  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 36  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,127)
5184

>  <Formula> (3,127)
C26H42NNaO5

>  <MolWeight> (3,127)
471.60515

>  <Cat> (3,127)
S6355

>  <Name> (3,127)
Glycochenodeoxycholic acid sodium salt

>  <Synonyms> (3,127)
N/A

>  <Target> (3,127)
Others

>  <Form> (3,127)
sodium salt

>  <CAS> (3,127)
16564-43-5

>  <URL> (3,127)
http://www.selleck.cn/products/glycochenodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/07292114262D

 38 43  0  0  0  0  0  0  0  0999 V2000
    4.6406    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    6.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    7.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    8.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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>  <URL> (3,129)
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M  END
>  <Mol_ID> (3,134)
5196

>  <Formula> (3,134)
C18H11F3N2O

>  <MolWeight> (3,134)
328.2879496

>  <Cat> (3,134)
S8807

>  <Name> (3,134)
PFK158

>  <Synonyms> (3,134)
N/A

>  <Target> (3,134)
Autophagy

>  <Form> (3,134)
free base

>  <CAS> (3,134)
1462249-75-7

>  <URL> (3,134)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/07292114262D

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  2 12  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,135)
5197

>  <Formula> (3,135)
C31H39Cl2N5

>  <MolWeight> (3,135)
552.58086

>  <Cat> (3,135)
S8808

>  <Name> (3,135)
DC661

>  <Synonyms> (3,135)
N/A

>  <Target> (3,135)
Autophagy

>  <Form> (3,135)
free base

>  <CAS> (3,135)
1872387-43-3

>  <URL> (3,135)
http://www.selleck.cn/products/dc661.html

$$$$

csChFnd80/07292114262D

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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
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  6  8  1  0  0  0  0
  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> (3,136)
5198

>  <Formula> (3,136)
C27H24F3N5O2

>  <MolWeight> (3,136)
507.5069696

>  <Cat> (3,136)
S8810

>  <Name> (3,136)
SPHINX31

>  <Synonyms> (3,136)
N/A

>  <Target> (3,136)
Serine/threonin kina

>  <Form> (3,136)
free base

>  <CAS> (3,136)
1818389-84-2

>  <URL> (3,136)
http://www.selleck.cn/products/sphinx31.html

$$$$

csChFnd80/07292114262D

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    2.4249    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (3,137)
5201

>  <Formula> (3,137)
C4H11N3O3

>  <MolWeight> (3,137)
149.14844

>  <Cat> (3,137)
S6023

>  <Name> (3,137)
Creatine monohydrate

>  <Synonyms> (3,137)
Methylguanidoacetic acid monohydrate

>  <Target> (3,137)
Others

>  <Form> (3,137)
monohydrate

>  <CAS> (3,137)
6020-87-7

>  <URL> (3,137)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/07292114262D

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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    3.5000    0.0000 N   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
    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> (3,138)
5216

>  <Formula> (3,138)
C3H5NO4

>  <MolWeight> (3,138)
119.0761

>  <Cat> (3,138)
S6129

>  <Name> (3,138)
Aminomalonic acid

>  <Synonyms> (3,138)
Aminomalonate, Aminopropanedioic acid

>  <Target> (3,138)
Others

>  <Form> (3,138)
free base

>  <CAS> (3,138)
1068-84-4

>  <URL> (3,138)
http://www.selleck.cn/products/aminomalonic-acid.html

$$$$

csChFnd80/07292114262D

  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
    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
    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> (3,139)
5240

>  <Formula> (3,139)
C5H11NO2

>  <MolWeight> (3,139)
117.14634

>  <Cat> (3,139)
S6334

>  <Name> (3,139)
DL-Norvaline

>  <Synonyms> (3,139)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (3,139)
Others

>  <Form> (3,139)
free base

>  <CAS> (3,139)
760-78-1

>  <URL> (3,139)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/07292114262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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5241

>  <Formula> (3,140)
C21H19ClNO4+

>  <MolWeight> (3,140)
384.83286

>  <Cat> (3,140)
S1292

>  <Name> (3,140)
Chelerythrine Chloride

>  <Synonyms> (3,140)
N/A

>  <Target> (3,140)
PKC

>  <Form> (3,140)
Chloride

>  <CAS> (3,140)
3895-92-9

>  <URL> (3,140)
http://www.selleck.cn/products/Chelerythrine-chloride.html

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csChFnd80/07292114262D

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5242

>  <Formula> (3,141)
C18H20FN3O4

>  <MolWeight> (3,141)
361.3675032

>  <Cat> (3,141)
S1463

>  <Name> (3,141)
Ofloxacin

>  <Synonyms> (3,141)
DL8280

>  <Target> (3,141)
Topoisomerase

>  <Form> (3,141)
Free Base

>  <CAS> (3,141)
82419-36-1

>  <URL> (3,141)
http://www.selleck.cn/products/Ofloxacin(Floxin).html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,142)
5243

>  <Formula> (3,142)
C16H24N2O4

>  <MolWeight> (3,142)
308.37276

>  <Cat> (3,142)
S1591

>  <Name> (3,142)
Bestatin

>  <Synonyms> (3,142)
Ubenimex

>  <Target> (3,142)
Immunology & Inflamm

>  <Form> (3,142)
Free Base

>  <CAS> (3,142)
58970-76-6

>  <URL> (3,142)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

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csChFnd80/07292114262D

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5245

>  <Formula> (3,143)
C7H16ClNO2

>  <MolWeight> (3,143)
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>  <Cat> (3,143)
S1805

>  <Name> (3,143)
Acetylcholine Chloride

>  <Synonyms> (3,143)
N/A

>  <Target> (3,143)
AChR

>  <Form> (3,143)
Chloride

>  <CAS> (3,143)
60-31-1

>  <URL> (3,143)
http://www.selleck.cn/products/Acetylcholine-chloride.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,144)
5246

>  <Formula> (3,144)
C12H15ClO3

>  <MolWeight> (3,144)
242.6987

>  <Cat> (3,144)
S1820

>  <Name> (3,144)
Clofibrate

>  <Synonyms> (3,144)
N/A

>  <Target> (3,144)
Others

>  <Form> (3,144)
Free Base

>  <CAS> (3,144)
637-07-0

>  <URL> (3,144)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

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>  <Mol_ID> (3,145)
5247

>  <Formula> (3,145)
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>  <MolWeight> (3,145)
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>  <Name> (3,145)
Seratrodast(AA-2414, ABT-001)

>  <Synonyms> (3,145)
N/A

>  <Target> (3,145)
Others

>  <Form> (3,145)
Free Base

>  <CAS> (3,145)
112665-43-7

>  <URL> (3,145)
http://www.selleck.cn/products/seratrodast.html

$$$$

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5248

>  <Formula> (3,146)
C26H31Cl2N7O3

>  <MolWeight> (3,146)
560.47544

>  <Cat> (3,146)
S2183

>  <Name> (3,146)
BGJ398 (NVP-BGJ398|Infigratinib)

>  <Synonyms> (3,146)
N/A

>  <Target> (3,146)
FGFR

>  <Form> (3,146)
Free Base

>  <CAS> (3,146)
872511-34-7

>  <URL> (3,146)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

$$$$

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5250

>  <Formula> (3,147)
C30H35N7O2

>  <MolWeight> (3,147)
525.6446

>  <Cat> (3,147)
S8817

>  <Name> (3,147)
HS-10296

>  <Synonyms> (3,147)
N/A

>  <Target> (3,147)
EGFR

>  <Form> (3,147)
Free Base

>  <CAS> (3,147)
1899921-05-1

>  <URL> (3,147)
http://www.selleck.cn/products/hs-10296.html

$$$$

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>  <Mol_ID> (3,148)
5254

>  <Formula> (3,148)
C15H19Br2ClN4

>  <MolWeight> (3,148)
450.59916

>  <Cat> (3,148)
S8840

>  <Name> (3,148)
SEL120(SEL120-34,SEL120-34A)

>  <Synonyms> (3,148)
N/A

>  <Target> (3,148)
CDK

>  <Form> (3,148)
Free Base

>  <CAS> (3,148)
1609522-33-9

>  <URL> (3,148)
http://www.selleck.cn/products/sel120.html

$$$$

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compound 3i (666-15)

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>  <Target> (3,149)
Epigenetic Reader Do

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Free Base

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1433286-70-4

>  <URL> (3,149)
http://www.selleck.cn/products/compound-3i.html

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>  <Formula> (3,150)
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>  <MolWeight> (3,150)
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>  <Name> (3,150)
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>  <Synonyms> (3,150)
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>  <Target> (3,150)
Others

>  <Form> (3,150)
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>  <CAS> (3,150)
76296-75-8

>  <URL> (3,150)
http://www.selleck.cn/products/polyphyllin-vii.html

$$$$

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>  <Cat> (3,151)
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>  <Form> (3,151)
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>  <CAS> (3,151)
154229-18-2

>  <URL> (3,151)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

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 23 27  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    1.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.4071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5410    3.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    5.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (3,152)
5261

>  <Formula> (3,152)
C19H17N3O

>  <MolWeight> (3,152)
303.35778

>  <Cat> (3,152)
S2382

>  <Name> (3,152)
Evodiamine

>  <Synonyms> (3,152)
Isoevodiamine

>  <Target> (3,152)
NF-¦ÊB

>  <Form> (3,152)
Free Base

>  <CAS> (3,152)
518-17-2

>  <URL> (3,152)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/07292114262D

 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> (3,153)
5262

>  <Formula> (3,153)
C15H8O6

>  <MolWeight> (3,153)
284.22042

>  <Cat> (3,153)
S2400

>  <Name> (3,153)
Rheic Acid

>  <Synonyms> (3,153)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (3,153)
Immunology & Inflamm

>  <Form> (3,153)
Free Base

>  <CAS> (3,153)
478-43-3

>  <URL> (3,153)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/07292114262D

 46 52  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9750    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1832    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5562    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    8.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1935    8.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4059    9.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
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 17 18  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 32  1  1  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (3,154)
5263

>  <Formula> (3,154)
C38H42N2O6

>  <MolWeight> (3,154)
622.74988

>  <Cat> (3,154)
S2403

>  <Name> (3,154)
Tetrandrine

>  <Synonyms> (3,154)
Fanchinine

>  <Target> (3,154)
Calcium Channel

>  <Form> (3,154)
Free Base

>  <CAS> (3,154)
518-34-3

>  <URL> (3,154)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/07292114262D

 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
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   11.3056    5.3547    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
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
M  END
>  <Mol_ID> (3,155)
5264

>  <Formula> (3,155)
C21H28O2

>  <MolWeight> (3,155)
312.44582

>  <Cat> (3,155)
S2611

>  <Name> (3,155)
Ethisterone

>  <Synonyms> (3,155)
N/A

>  <Target> (3,155)
Estrogen/progestogen

>  <Form> (3,155)
Free Base

>  <CAS> (3,155)
434-03-7

>  <URL> (3,155)
http://www.selleck.cn/products/ethisterone.html

$$$$

csChFnd80/07292114262D

 37 42  0  0  0  0  0  0  0  0999 V2000
    5.6055    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0304    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (3,156)
5265

>  <Formula> (3,156)
C27H27N7O2S

>  <MolWeight> (3,156)
513.61398

>  <Cat> (3,156)
S2684

>  <Name> (3,156)
CX-5461

>  <Synonyms> (3,156)
N/A

>  <Target> (3,156)
DNA/RNA Synthesis

>  <Form> (3,156)
Free Base

>  <CAS> (3,156)
1138549-36-6

>  <URL> (3,156)
http://www.selleck.cn/products/cx-5461.html

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csChFnd80/07292114262D

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>  <Mol_ID> (3,157)
5266

>  <Formula> (3,157)
C23H21N5O3

>  <MolWeight> (3,157)
415.44454

>  <Cat> (3,157)
S2780

>  <Name> (3,157)
I-BET151 (GSK1210151A)

>  <Synonyms> (3,157)
N/A

>  <Target> (3,157)
Epigenetic Reader Do

>  <Form> (3,157)
Free Base

>  <CAS> (3,157)
1300031-49-5

>  <URL> (3,157)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,158)
5267

>  <Formula> (3,158)
C24H29N3O2

>  <MolWeight> (3,158)
391.50596

>  <Cat> (3,158)
S2799

>  <Name> (3,158)
Daporinad (FK866, APO866)

>  <Synonyms> (3,158)
N/A

>  <Target> (3,158)
Transferase

>  <Form> (3,158)
Free Base

>  <CAS> (3,158)
658084-64-1

>  <URL> (3,158)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,159)
5268

>  <Formula> (3,159)
C13H8Cl2N2O4

>  <MolWeight> (3,159)
327.11962

>  <Cat> (3,159)
S3030

>  <Name> (3,159)
Niclosamide

>  <Synonyms> (3,159)
Niclocide

>  <Target> (3,159)
STAT

>  <Form> (3,159)
Free Base

>  <CAS> (3,159)
50-65-7

>  <URL> (3,159)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

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M  END
>  <Mol_ID> (3,160)
5270

>  <Formula> (3,160)
C14H20ClN3O3S

>  <MolWeight> (3,160)
345.8449

>  <Cat> (3,160)
S4316

>  <Name> (3,160)
Clopamide

>  <Synonyms> (3,160)
N/A

>  <Target> (3,160)
Others

>  <Form> (3,160)
Free Base

>  <CAS> (3,160)
636-54-4

>  <URL> (3,160)
http://www.selleck.cn/products/clopamide.html

$$$$

csChFnd80/07292114262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,161)
5271

>  <Formula> (3,161)
C20H18F2N3NaO5

>  <MolWeight> (3,161)
441.3605964

>  <Cat> (3,161)
S4642

>  <Name> (3,161)
Dolutegravir Sodium

>  <Synonyms> (3,161)
GSK-1349572A

>  <Target> (3,161)
Integrase

>  <Form> (3,161)
Sodium

>  <CAS> (3,161)
1051375-19-9

>  <URL> (3,161)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/07292114262D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,162)
5272

>  <Formula> (3,162)
C24H28ClN5O3

>  <MolWeight> (3,162)
469.96382

>  <Cat> (3,162)
S4672

>  <Name> (3,162)
Dimenhydrinate

>  <Synonyms> (3,162)
N/A

>  <Target> (3,162)
Others

>  <Form> (3,162)
Free Base

>  <CAS> (3,162)
523-87-5

>  <URL> (3,162)
http://www.selleck.cn/products/dimenhydrinate.html

$$$$

csChFnd80/07292114262D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,163)
5275

>  <Formula> (3,163)
C10H8OS3

>  <MolWeight> (3,163)
240.36492

>  <Cat> (3,163)
S4744

>  <Name> (3,163)
Anethole trithione

>  <Synonyms> (3,163)
N/A

>  <Target> (3,163)
Others

>  <Form> (3,163)
Free Base

>  <CAS> (3,163)
532-11-6

>  <URL> (3,163)
http://www.selleck.cn/products/anethole-trithione.html

$$$$

csChFnd80/07292114262D

 35 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,164)
5277

>  <Formula> (3,164)
C28H34Cl2F2N2O

>  <MolWeight> (3,164)
523.4851664

>  <Cat> (3,164)
S5796

>  <Name> (3,164)
Vanoxerine dihydrochloride

>  <Synonyms> (3,164)
GBR-12909

>  <Target> (3,164)
Dopamine Receptor

>  <Form> (3,164)
dihydrochloride

>  <CAS> (3,164)
67469-78-7

>  <URL> (3,164)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/07292114262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6572    2.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6438    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.7116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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> (3,165)
5284

>  <Formula> (3,165)
C10H20O

>  <MolWeight> (3,165)
156.2652

>  <Cat> (3,165)
S5868

>  <Name> (3,165)
DL-Menthol

>  <Synonyms> (3,165)
N/A

>  <Target> (3,165)
Others

>  <Form> (3,165)
Free Base

>  <CAS> (3,165)
89-78-1

>  <URL> (3,165)
http://www.selleck.cn/products/dl-menthol.html

$$$$

csChFnd80/07292114262D

 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
   12.7214    0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
    6.2982    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    7.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
  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> (3,166)
5285

>  <Formula> (3,166)
C18H21N3O2S

>  <MolWeight> (3,166)
343.44324

>  <Cat> (3,166)
S5885

>  <Name> (3,166)
Rabeprazole Related Compound E

>  <Synonyms> (3,166)
Rabeprazole thioether

>  <Target> (3,166)
Others

>  <Form> (3,166)
Free Base

>  <CAS> (3,166)
117977-21-6

>  <URL> (3,166)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/07292114262D

 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
    4.8257    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    1.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2104    1.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1711    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    2.0526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0563    2.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    3.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    0.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (3,167)
5286

>  <Formula> (3,167)
C13H22N2O6S

>  <MolWeight> (3,167)
334.38858

>  <Cat> (3,167)
S5886

>  <Name> (3,167)
Hodostin

>  <Synonyms> (3,167)
N/A

>  <Target> (3,167)
AChR

>  <Form> (3,167)
Free Base

>  <CAS> (3,167)
51-60-5

>  <URL> (3,167)
http://www.selleck.cn/products/hodostin.html

$$$$

csChFnd80/07292114262D

 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
    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
   11.5290    6.1124    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
   12.9290    6.1124    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
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    8.5373    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
  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> (3,168)
5291

>  <Formula> (3,168)
C16H21Cl2N3O2

>  <MolWeight> (3,168)
358.26284

>  <Cat> (3,168)
S5939

>  <Name> (3,168)
Bendamustine

>  <Synonyms> (3,168)
SDX105

>  <Target> (3,168)
Others

>  <Form> (3,168)
Free Base

>  <CAS> (3,168)
16506-27-7

>  <URL> (3,168)
http://www.selleck.cn/products/bendamustine.html

$$$$

csChFnd80/07292114262D

 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> (3,169)
5298

>  <Formula> (3,169)
C6H13NO5

>  <MolWeight> (3,169)
179.17112

>  <Cat> (3,169)
S6400

>  <Name> (3,169)
Glucosamine

>  <Synonyms> (3,169)
2-amino-2-deoxy-D-glucose

>  <Target> (3,169)
Others

>  <Form> (3,169)
Free Base

>  <CAS> (3,169)
3416-24-8

>  <URL> (3,169)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/07292114262D

  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> (3,170)
5300

>  <Formula> (3,170)
C2H7NS

>  <MolWeight> (3,170)
77.14868

>  <Cat> (3,170)
S6402

>  <Name> (3,170)
2-Aminoethanethiol

>  <Synonyms> (3,170)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercapt

>  <Target> (3,170)
Others

>  <Form> (3,170)
Free Base

>  <CAS> (3,170)
60-23-1

>  <URL> (3,170)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/07292114262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,171)
5302

>  <Formula> (3,171)
C7H7NO2

>  <MolWeight> (3,171)
137.13598

>  <Cat> (3,171)
S6404

>  <Name> (3,171)
Salicylamide

>  <Synonyms> (3,171)
o-hydroxybenzamide

>  <Target> (3,171)
Immunology & Inflamm

>  <Form> (3,171)
Free Base

>  <CAS> (3,171)
65-45-2

>  <URL> (3,171)
http://www.selleck.cn/products/salicylamide.html

$$$$

csChFnd80/07292114262D

 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
    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
    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
 10 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> (3,172)
5304

>  <Formula> (3,172)
C12H19Cl2NO

>  <MolWeight> (3,172)
264.19136

>  <Cat> (3,172)
S6407

>  <Name> (3,172)
Tulobuterol hydrochloride

>  <Synonyms> (3,172)
N/A

>  <Target> (3,172)
Adrenergic Receptor

>  <Form> (3,172)
hydrochloride

>  <CAS> (3,172)
56776-01-3

>  <URL> (3,172)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/07292114262D

 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> (3,173)
5306

>  <Formula> (3,173)
C18H27NO3

>  <MolWeight> (3,173)
305.41188

>  <Cat> (3,173)
S6409

>  <Name> (3,173)
Zucapsaicin

>  <Synonyms> (3,173)
N/A

>  <Target> (3,173)
TRPV

>  <Form> (3,173)
Free Base

>  <CAS> (3,173)
25775-90-0

>  <URL> (3,173)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/07292114262D

 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> (3,174)
5307

>  <Formula> (3,174)
C19H20ClN3

>  <MolWeight> (3,174)
325.8352

>  <Cat> (3,174)
S6410

>  <Name> (3,174)
Clemizole

>  <Synonyms> (3,174)
N/A

>  <Target> (3,174)
Histamine Receptor

>  <Form> (3,174)
Free Base

>  <CAS> (3,174)
442-52-4

>  <URL> (3,174)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/07292114262D

 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> (3,175)
5308

>  <Formula> (3,175)
C9H14N4O3

>  <MolWeight> (3,175)
226.23246

>  <Cat> (3,175)
S6411

>  <Name> (3,175)
Nimorazole

>  <Synonyms> (3,175)
N/A

>  <Target> (3,175)
Anti-infection

>  <Form> (3,175)
Free Base

>  <CAS> (3,175)
6506-37-2

>  <URL> (3,175)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/07292114262D

 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
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (3,176)
5309

>  <Formula> (3,176)
C32H36N2O3

>  <MolWeight> (3,176)
496.63984

>  <Cat> (3,176)
S6413

>  <Name> (3,176)
fexaramine

>  <Synonyms> (3,176)
N/A

>  <Target> (3,176)
FXR

>  <Form> (3,176)
Free Base

>  <CAS> (3,176)
574013-66-4

>  <URL> (3,176)
http://www.selleck.cn/products/fexaramine.html

$$$$

csChFnd80/07292114262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2536   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   12.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   11.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   13.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,181)
5323

>  <Formula> (3,181)
C24H29N3O3S

>  <MolWeight> (3,181)
439.57036

>  <Cat> (3,181)
S6427

>  <Name> (3,181)
AZ876

>  <Form> (3,181)
Free Base

>  <CAS> (3,181)
898800-26-5

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,182)
5330

>  <Formula> (3,182)
C17H19N3O2S

>  <MolWeight> (3,182)
329.41666

>  <Cat> (3,182)
S6438

>  <Name> (3,182)
Ufiprazole

>  <Synonyms> (3,182)
Omeprazole sulfide

>  <Target> (3,182)
Others

>  <Form> (3,182)
Free Base

>  <CAS> (3,182)
73590-85-9

>  <URL> (3,182)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,183)
5333

>  <Formula> (3,183)
C33H44N4O10

>  <MolWeight> (3,183)
656.72326

>  <Cat> (3,183)
S6441

>  <Name> (3,183)
Riboflavin Tetrabutyrate

>  <Synonyms> (3,183)
N/A

>  <Target> (3,183)
Others

>  <Form> (3,183)
Tetrabutyrate

>  <CAS> (3,183)
752-56-7 

>  <URL> (3,183)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/07292114262D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,184)
5337

>  <Formula> (3,184)
C34H31CuN4Na3O6

>  <MolWeight> (3,184)
724.14845

>  <Cat> (3,184)
S6445

>  <Name> (3,184)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (3,184)
N/A

>  <Target> (3,184)
Others

>  <Form> (3,184)
sodium copper salt

>  <CAS> (3,184)
11006-34-1

>  <URL> (3,184)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/07292114262D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,185)
5341

>  <Formula> (3,185)
C17H18F2N2O

>  <MolWeight> (3,185)
304.3344264

>  <Cat> (3,185)
S2132

>  <Name> (3,185)
SR4370

>  <Synonyms> (3,185)
N/A

>  <Target> (3,185)
HDAC

>  <Form> (3,185)
Free Base

>  <CAS> (3,185)
1816294-67-3

>  <URL> (3,185)
http://www.selleck.cn/products/sr4370.html

$$$$

csChFnd80/07292114262D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,186)
5344

>  <Formula> (3,186)
C19H18O9

>  <MolWeight> (3,186)
390.34082

>  <Cat> (3,186)
S6453

>  <Name> (3,186)
Bicyclol 

>  <Synonyms> (3,186)
SY-801

>  <Target> (3,186)
Others

>  <Form> (3,186)
Free Base

>  <CAS> (3,186)
118159-48-1

>  <URL> (3,186)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/07292114262D

 35 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,187)
5346

>  <Formula> (3,187)
C24H30ClN3O7

>  <MolWeight> (3,187)
507.9639

>  <Cat> (3,187)
S6455

>  <Name> (3,187)
Clebopride (malate)

>  <Synonyms> (3,187)
N/A

>  <Target> (3,187)
Dopamine Receptor

>  <Form> (3,187)
malate

>  <CAS> (3,187)
57645-91-7

>  <URL> (3,187)
http://www.selleck.cn/products/clebopride.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,188)
5347

>  <Formula> (3,188)
C30H46O4

>  <MolWeight> (3,188)
470.68384

>  <Cat> (3,188)
S6456

>  <Name> (3,188)
Glycyrrhetinic acid

>  <Synonyms> (3,188)
N/A

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1449-05-4

>  <URL> (3,188)
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Flurbiprofen Axetil

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N/A

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COX

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Free Base

>  <CAS> (3,189)
91503-79-6

>  <URL> (3,189)
http://www.selleck.cn/products/flurbiprofen-axetil.html

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BAY-2502

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Free Base

>  <CAS> (3,190)
23256-30-6

>  <URL> (3,190)
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>  <Formula> (3,191)
C20H24N2OS

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>  <Cat> (3,191)
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Lucanthone

>  <Synonyms> (3,191)
N/A

>  <Target> (3,191)
Autophagy

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Free Base

>  <CAS> (3,191)
479-50-5

>  <URL> (3,191)
http://www.selleck.cn/products/lucanthone.html

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N/A

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Free Base

>  <CAS> (3,192)
10417-94-4

>  <URL> (3,192)
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1613028-81-1

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M  END
>  <Mol_ID> (3,201)
5381

>  <Formula> (3,201)
C32H31N3O5S

>  <MolWeight> (3,201)
569.67064

>  <Cat> (3,201)
S8788

>  <Name> (3,201)
CH7057288

>  <Synonyms> (3,201)
N/A

>  <Target> (3,201)
Trk receptor

>  <Form> (3,201)
Free Base

>  <CAS> (3,201)
2095616-82-1

>  <URL> (3,201)
http://www.selleck.cn/products/ch7057288.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,202)
5382

>  <Formula> (3,202)
C27H29N5O3

>  <MolWeight> (3,202)
471.55086

>  <Cat> (3,202)
S8791

>  <Name> (3,202)
Zanubrutinib (BGB-3111)

>  <Synonyms> (3,202)
N/A

>  <Target> (3,202)
BTK

>  <Form> (3,202)
Free Base

>  <CAS> (3,202)
1691249-45-2

>  <URL> (3,202)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,203)
5384

>  <Formula> (3,203)
C22H16F4N4OS

>  <MolWeight> (3,203)
460.4472528

>  <Cat> (3,203)
S8793

>  <Name> (3,203)
ULK-101

>  <Synonyms> (3,203)
N/A

>  <Target> (3,203)
Autophagy

>  <Form> (3,203)
Free Base

>  <CAS> (3,203)
no cas

>  <URL> (3,203)
http://www.selleck.cn/products/ulk-101.html

$$$$

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M  END
>  <Mol_ID> (3,204)
5385

>  <Formula> (3,204)
C27H23FN4O4

>  <MolWeight> (3,204)
486.4943232

>  <Cat> (3,204)
S8795

>  <Name> (3,204)
FDL169

>  <Synonyms> (3,204)
N/A

>  <Target> (3,204)
CFTR

>  <Form> (3,204)
Free Base

>  <CAS> (3,204)
1628416-28-3

>  <URL> (3,204)
http://www.selleck.cn/products/fdl169.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,205)
6638

>  <Formula> (3,205)
C14H14ClFN8

>  <MolWeight> (3,205)
348.7659632

>  <Cat> (3,205)
S2162

>  <Name> (3,205)
AZD1480

>  <Synonyms> (3,205)
N/A

>  <Target> (3,205)
JAK

>  <Form> (3,205)
free base

>  <CAS> (3,205)
935666-88-9

>  <URL> (3,205)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,206)
6644

>  <Formula> (3,206)
C26H21F3N4O4

>  <MolWeight> (3,206)
510.4645496

>  <Cat> (3,206)
S6412

>  <Name> (3,206)
Altiratinib

>  <Synonyms> (3,206)
DCC-2701

>  <Target> (3,206)
Trk receptor

>  <Form> (3,206)
free base

>  <CAS> (3,206)
1345847-93-9

>  <URL> (3,206)
http://www.selleck.cn/products/altiratinib.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,207)
6645

>  <Formula> (3,207)
C15H18N2O9

>  <MolWeight> (3,207)
370.31142

>  <Cat> (3,207)
S6484

>  <Name> (3,207)
uridine triacetate

>  <Synonyms> (3,207)
vistonuridine, PN401

>  <Target> (3,207)
Others

>  <Form> (3,207)
triacetate

>  <CAS> (3,207)
4105-38-8

>  <URL> (3,207)
http://www.selleck.cn/products/uridine-triacetate.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,208)
6647

>  <Formula> (3,208)
C23H28GdN3Na2O11

>  <MolWeight> (3,208)
725.71146

>  <Cat> (3,208)
S6488

>  <Name> (3,208)
Gadoxetate sodium

>  <Synonyms> (3,208)
N/A

>  <Target> (3,208)
Others

>  <Form> (3,208)
sodium

>  <CAS> (3,208)
135326-22-6

>  <URL> (3,208)
http://www.selleck.cn/products/gadoxetate-sodium.html

$$$$

csChFnd80/07292114262D

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  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,209)
6651

>  <Formula> (3,209)
C8H7BrO3

>  <MolWeight> (3,209)
231.04338

>  <Cat> (3,209)
S6495

>  <Name> (3,209)
6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (3,209)
N/A

>  <Target> (3,209)
Others

>  <Form> (3,209)
free base

>  <CAS> (3,209)
20035-41-0

>  <URL> (3,209)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

$$$$

csChFnd80/07292114262D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,210)
6652

>  <Formula> (3,210)
C24H38N2O4

>  <MolWeight> (3,210)
418.56952

>  <Cat> (3,210)
S6496

>  <Name> (3,210)
Genz-123346 free base

>  <Synonyms> (3,210)
N/A

>  <Target> (3,210)
Others

>  <Form> (3,210)
free base

>  <CAS> (3,210)
491833-30-8

>  <URL> (3,210)
http://www.selleck.cn/products/genz-123346-free-base.html

$$$$

csChFnd80/07292114262D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,211)
6653

>  <Formula> (3,211)
C13H13NO3S

>  <MolWeight> (3,211)
263.31222

>  <Cat> (3,211)
S6497

>  <Name> (3,211)
SMI-16a

>  <Synonyms> (3,211)
N/A

>  <Target> (3,211)
Pim

>  <Form> (3,211)
free base

>  <CAS> (3,211)
587852-28-6

>  <URL> (3,211)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/07292114262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,212)
6654

>  <Formula> (3,212)
C19H14F3N3O3

>  <MolWeight> (3,212)
389.3279696

>  <Cat> (3,212)
S6498

>  <Name> (3,212)
T56-LIMKi

>  <Synonyms> (3,212)
N/A

>  <Target> (3,212)
Others

>  <Form> (3,212)
free base

>  <CAS> (3,212)
924473-59-6

>  <URL> (3,212)
http://www.selleck.cn/products/t56-limki.html

$$$$

csChFnd80/07292114262D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,213)
6655

>  <Formula> (3,213)
C16H13ClN4

>  <MolWeight> (3,213)
296.75422

>  <Cat> (3,213)
S6499

>  <Name> (3,213)
PF-6260933

>  <Synonyms> (3,213)
N/A

>  <Target> (3,213)
Serine/threonin kina

>  <Form> (3,213)
free base

>  <CAS> (3,213)
1811510-56-1

>  <URL> (3,213)
http://www.selleck.cn/products/pf-6260933.html

$$$$

csChFnd80/07292114262D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,214)
6656

>  <Formula> (3,214)
C16H13FN2O2

>  <MolWeight> (3,214)
284.2850232

>  <Cat> (3,214)
S6500

>  <Name> (3,214)
KX1-004

>  <Synonyms> (3,214)
N/A

>  <Target> (3,214)
Src

>  <Form> (3,214)
free base

>  <CAS> (3,214)
518058-84-9

>  <URL> (3,214)
http://www.selleck.cn/products/kx1-004.html

$$$$

csChFnd80/07292114262D

 31 36  0  0  0  0  0  0  0  0999 V2000
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 16  6  1  0  0  0  0
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M  END
>  <Mol_ID> (3,215)
6657

>  <Formula> (3,215)
C25H25N3O2S

>  <MolWeight> (3,215)
431.5499

>  <Cat> (3,215)
S6501

>  <Name> (3,215)
NVP 231

>  <Synonyms> (3,215)
N/A

>  <Target> (3,215)
Others

>  <Form> (3,215)
free base

>  <CAS> (3,215)
362003-83-6

>  <URL> (3,215)
http://www.selleck.cn/products/nvp-231.html

$$$$

csChFnd80/07292114262D

 37 40  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 26 27  1  6  0  0  0
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M  END
>  <Mol_ID> (3,216)
6660

>  <Formula> (3,216)
C25H25Cl2FN6O3

>  <MolWeight> (3,216)
547.4088032

>  <Cat> (3,216)
S6505

>  <Name> (3,216)
X-376

>  <Synonyms> (3,216)
N/A

>  <Target> (3,216)
ALK

>  <Form> (3,216)
free base

>  <CAS> (3,216)
1365267-27-1

>  <URL> (3,216)
http://www.selleck.cn/products/x-376.html

$$$$

csChFnd80/07292114262D

 21 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,217)
6661

>  <Formula> (3,217)
C16H15N3O2

>  <MolWeight> (3,217)
281.3092

>  <Cat> (3,217)
S6506

>  <Name> (3,217)
Compound 401

>  <Synonyms> (3,217)
N/A

>  <Target> (3,217)
DNA-PK

>  <Form> (3,217)
free base

>  <CAS> (3,217)
168425-64-7

>  <URL> (3,217)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/07292114262D

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1260075-17-9

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1956370-21-0

>  <URL> (3,219)
http://www.selleck.cn/products/ripa-56.html

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N/A

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ALK

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free base

>  <CAS> (3,220)
1356962-34-9

>  <URL> (3,220)
http://www.selleck.cn/products/hg-14-10-04.html

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1032754-81-6

>  <URL> (3,221)
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ADT-OH

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18274-81-2

>  <URL> (3,222)
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csChFnd80/07292114262D

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211555-08-7

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21561-09-1

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195371-52-9

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6697

>  <Formula> (3,241)
C13H16NNaO4S

>  <MolWeight> (3,241)
305.32521

>  <Cat> (3,241)
S6566

>  <Name> (3,241)
NSC23005 Sodium

>  <Synonyms> (3,241)
N/A

>  <Target> (3,241)
Others

>  <Form> (3,241)
Sodium

>  <CAS> (3,241)
1796596-46-7

>  <URL> (3,241)
http://www.selleck.cn/products/nsc23005-sodium.html

$$$$

csChFnd80/07292114262D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7002    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
    4.8455    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1203    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1203    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3327    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5451    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5451    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3327    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.1026    0.0000 C   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
    0.0000    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  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
  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
 14 28  2  0  0  0  0
 28 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,242)
6698

>  <Formula> (3,242)
C22H19N3O3

>  <MolWeight> (3,242)
373.40456

>  <Cat> (3,242)
S6567

>  <Name> (3,242)
Src Inhibitor 1

>  <Synonyms> (3,242)
N/A

>  <Target> (3,242)
Src

>  <Form> (3,242)
free base

>  <CAS> (3,242)
179248-59-0

>  <URL> (3,242)
http://www.selleck.cn/products/src-inhibitor-1.html

$$$$

csChFnd80/07292114262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8498    4.2002    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2002    0.0000 C   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
    7.2746    4.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6002    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
  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
  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
  5  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
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,243)
6699

>  <Formula> (3,243)
C15H19N5

>  <MolWeight> (3,243)
269.34486

>  <Cat> (3,243)
S6569

>  <Name> (3,243)
VUF10460

>  <Synonyms> (3,243)
N/A

>  <Target> (3,243)
Histamine Receptor

>  <Form> (3,243)
free base

>  <CAS> (3,243)
1028327-66-3

>  <URL> (3,243)
http://www.selleck.cn/products/vuf10460.html

$$$$

csChFnd80/07292114262D

 26 28  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 O   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
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    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
   15.7617    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  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
 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
 20 23  1  0  0  0  0
 25 26  1  0  0  0  0
 19 25  1  0  0  0  0
 14 17  1  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,244)
6700

>  <Formula> (3,244)
C19H20N4O3

>  <MolWeight> (3,244)
352.3871

>  <Cat> (3,244)
S6571

>  <Name> (3,244)
BQR695

>  <Synonyms> (3,244)
NVP-BQR695

>  <Target> (3,244)
PI4K

>  <Form> (3,244)
free base

>  <CAS> (3,244)
1513879-21-4

>  <URL> (3,244)
http://www.selleck.cn/products/bqr695.html

$$$$

csChFnd80/07292114262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    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
   10.9119    4.9000    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
   12.1244    4.2000    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
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  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
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,245)
6701

>  <Formula> (3,245)
C20H22O6

>  <MolWeight> (3,245)
358.38508

>  <Cat> (3,245)
S6573

>  <Name> (3,245)
MD2-IN-1

>  <Synonyms> (3,245)
N/A

>  <Target> (3,245)
Others

>  <Form> (3,245)
free base

>  <CAS> (3,245)
111797-22-9

>  <URL> (3,245)
http://www.selleck.cn/products/md2-in-1.html

$$$$

csChFnd80/07292114262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.5536    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.2710    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 O   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
   10.8827    3.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4521    1.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    4.2573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  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  2  0  0  0  0
  9 11  1  0  0  0  0
  5  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,246)
6703

>  <Formula> (3,246)
C11H7IN2O4

>  <MolWeight> (3,246)
358.08875

>  <Cat> (3,246)
S6575

>  <Name> (3,246)
C-176 STING inhibitor

>  <Synonyms> (3,246)
N/A

>  <Target> (3,246)
Others

>  <Form> (3,246)
free base

>  <CAS> (3,246)
314054-00-7

>  <URL> (3,246)
http://www.selleck.cn/products/c-176-sting-inhibitor.html

$$$$

csChFnd80/07292114262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.3132    0.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0750    2.7980    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
 22 24  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,247)
6706

>  <Formula> (3,247)
C16H16F3N5

>  <MolWeight> (3,247)
335.3269496

>  <Cat> (3,247)
S6578

>  <Name> (3,247)
Longdaysin

>  <Synonyms> (3,247)
N/A

>  <Target> (3,247)
Casein Kinase

>  <Form> (3,247)
free base

>  <CAS> (3,247)
1353867-91-0

>  <URL> (3,247)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/07292114262D

 37 40  0  0  0  0  0  0  0  0999 V2000
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  1 22  2  0  0  0  0
 13 23  2  0  0  0  0
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M  END
>  <Mol_ID> (3,248)
6709

>  <Formula> (3,248)
C26H34O8

>  <MolWeight> (3,248)
474.54336

>  <Cat> (3,248)
S6588

>  <Name> (3,248)
Methylprednisolone hemisuccinate

>  <Synonyms> (3,248)
N/A

>  <Target> (3,248)
Others

>  <Form> (3,248)
free base

>  <CAS> (3,248)
2921-57-5

>  <URL> (3,248)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/07292114262D

 34 37  0  0  0  0  0  0  0  0999 V2000
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  6  9  1  0  0  0  0
  6 32  1  6  0  0  0
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M  END
>  <Mol_ID> (3,249)
6710

>  <Formula> (3,249)
C25H36O6

>  <MolWeight> (3,249)
432.54974

>  <Cat> (3,249)
S6590

>  <Name> (3,249)
Hydrocortisone butyrate

>  <Synonyms> (3,249)
N/A

>  <Target> (3,249)
Others

>  <Form> (3,249)
free base

>  <CAS> (3,249)
13609-67-1

>  <URL> (3,249)
http://www.selleck.cn/products/hydrocortisone-butyrate.html

$$$$

csChFnd80/07292114262D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,250)
6712

>  <Formula> (3,250)
C15H14O3

>  <MolWeight> (3,250)
242.26986

>  <Cat> (3,250)
S6601

>  <Name> (3,250)
(¡À)-Equol

>  <Synonyms> (3,250)
N/A

>  <Target> (3,250)
Estrogen/progestogen

>  <Form> (3,250)
free base

>  <CAS> (3,250)
94105-90-5

>  <URL> (3,250)
http://www.selleck.cn/products/equol.html

$$$$

csChFnd80/07292114262D

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6713

>  <Formula> (3,251)
C15H12ClNO

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257.71488

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S6605

>  <Name> (3,251)
AR7

>  <Synonyms> (3,251)
N/A

>  <Target> (3,251)
Retinoid Receptor

>  <Form> (3,251)
free base

>  <CAS> (3,251)
80306-38-3

>  <URL> (3,251)
http://www.selleck.cn/products/ar7.html

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>  <Formula> (3,252)
C25H35NO5S

>  <MolWeight> (3,252)
461.6141

>  <Cat> (3,252)
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>  <Name> (3,252)
GSK2981278

>  <Synonyms> (3,252)
N/A

>  <Target> (3,252)
Others

>  <Form> (3,252)
free base

>  <CAS> (3,252)
1474110-21-8

>  <URL> (3,252)
http://www.selleck.cn/products/gsk2981278.html

$$$$

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6721

>  <Formula> (3,253)
C18H23ClN4O

>  <MolWeight> (3,253)
346.85442

>  <Cat> (3,253)
S8438

>  <Name> (3,253)
T-3775440 HCl

>  <Synonyms> (3,253)
N/A

>  <Target> (3,253)
Histone Demethylase

>  <Form> (3,253)
HCl

>  <CAS> (3,253)
1422535-52-1

>  <URL> (3,253)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

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6722

>  <Formula> (3,254)
C21H17N9O2S

>  <MolWeight> (3,254)
459.48378

>  <Cat> (3,254)
S8676

>  <Name> (3,254)
Glumetinib

>  <Synonyms> (3,254)
N/A

>  <Target> (3,254)
c-Met

>  <Form> (3,254)
free base

>  <CAS> (3,254)
1642581-63-2

>  <URL> (3,254)
http://www.selleck.cn/products/glumetinib.html

$$$$

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6723

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>  <MolWeight> (3,255)
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>  <Cat> (3,255)
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>  <Name> (3,255)
iCRT14

>  <Synonyms> (3,255)
N/A

>  <Target> (3,255)
Wnt/beta-catenin

>  <Form> (3,255)
free base

>  <CAS> (3,255)
677331-12-3

>  <URL> (3,255)
http://www.selleck.cn/products/icrt14.html

$$$$

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free base

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2166387-64-8

>  <URL> (3,256)
http://www.selleck.cn/products/bi-3812.html

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free base

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1815580-06-3

>  <URL> (3,257)
http://www.selleck.cn/products/sklb-23bb.html

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2244904-70-7

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2162982-11-6

>  <URL> (3,261)
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M  END
>  <Mol_ID> (3,267)
6739

>  <Formula> (3,267)
C26H29Cl4FN6O3

>  <MolWeight> (3,267)
634.3572632

>  <Cat> (3,267)
S2934

>  <Name> (3,267)
Ensartinib (X-396) dihydrochloride

>  <Synonyms> (3,267)
N/A

>  <Target> (3,267)
ALK

>  <Form> (3,267)
Dihydrochloride

>  <CAS> (3,267)
2137030-98-7

>  <URL> (3,267)
http://www.selleck.cn/products/ensartinib-dihydrochloride.html

$$$$

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>  <Mol_ID> (3,268)
6740

>  <Formula> (3,268)
C42H69NO15

>  <MolWeight> (3,268)
827.99496

>  <Cat> (3,268)
S4421

>  <Name> (3,268)
Josamycin

>  <Synonyms> (3,268)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (3,268)
Anti-infection

>  <Form> (3,268)
Free Base

>  <CAS> (3,268)
16846-24-5

>  <URL> (3,268)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,269)
6746

>  <Formula> (3,269)
C21H16F3N3O3

>  <MolWeight> (3,269)
415.3652496

>  <Cat> (3,269)
S6526

>  <Name> (3,269)
SKLB 610

>  <Synonyms> (3,269)
N/A

>  <Target> (3,269)
VEGFR

>  <Form> (3,269)
Free Base

>  <CAS> (3,269)
1125780-41-7

>  <URL> (3,269)
http://www.selleck.cn/products/sklb610.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,270)
6747

>  <Formula> (3,270)
C17H16BrN3O2

>  <MolWeight> (3,270)
374.23184

>  <Cat> (3,270)
S6530

>  <Name> (3,270)
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>  <Synonyms> (3,270)
N/A

>  <Target> (3,270)
Others

>  <Form> (3,270)
Free Base

>  <CAS> (3,270)
229476-53-3

>  <URL> (3,270)
http://www.selleck.cn/products/ebe-a22.html

$$$$

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153436-54-5

>  <URL> (3,275)
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S1P Receptor

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Free Base

>  <CAS> (3,276)
945128-26-7

>  <URL> (3,276)
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Free Base

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Free Base

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899713-86-1

>  <URL> (3,278)
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100872-83-1

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825658-06-8

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M  END
>  <Mol_ID> (3,281)
6765

>  <Formula> (3,281)
C27H38O3

>  <MolWeight> (3,281)
410.58882

>  <Cat> (3,281)
S6589

>  <Name> (3,281)
Norethisterone Enanthate

>  <Synonyms> (3,281)
norethindrone enanthate

>  <Target> (3,281)
Others

>  <Form> (3,281)
Free Base

>  <CAS> (3,281)
3836-23-5

>  <URL> (3,281)
http://www.selleck.cn/products/norethisterone-enanthate.html

$$$$

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M  END
>  <Mol_ID> (3,282)
6766

>  <Formula> (3,282)
C26H33NaO8

>  <MolWeight> (3,282)
496.52519

>  <Cat> (3,282)
S6593

>  <Name> (3,282)
Methylprednisolone sodium succinate

>  <Synonyms> (3,282)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (3,282)
Immunology & Inflamm

>  <Form> (3,282)
Sodium succinate

>  <CAS> (3,282)
2375/3/3

>  <URL> (3,282)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

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>  <Mol_ID> (3,283)
6767

>  <Formula> (3,283)
C30H32ClN7O2

>  <MolWeight> (3,283)
558.07378

>  <Cat> (3,283)
S6595

>  <Name> (3,283)
THZ531

>  <Synonyms> (3,283)
N/A

>  <Target> (3,283)
CDK

>  <Form> (3,283)
Free Base

>  <CAS> (3,283)
1702809-17-3

>  <URL> (3,283)
http://www.selleck.cn/products/thz531.html

$$$$

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CFTR

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774549-97-2

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>  <URL> (3,286)
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36341-25-0

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http://www.selleck.cn/products/yl-109.html

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CXCR

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897657-95-3

>  <URL> (3,289)
http://www.selleck.cn/products/msx-122.html

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>  <Formula> (3,290)
C22H21BrCl2N6O

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ABT 702 dihydrochloride

>  <Synonyms> (3,290)
N/A

>  <Target> (3,290)
Adenosine Receptor

>  <Form> (3,290)
Dihydrochloride

>  <CAS> (3,290)
1188890-28-9

>  <URL> (3,290)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

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6776

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C19H21ClFN3O4S

>  <MolWeight> (3,291)
441.9041432

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>  <Name> (3,291)
Danirixin (GSK1325756)

>  <Synonyms> (3,291)
N/A

>  <Target> (3,291)
CXCR

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Free Base

>  <CAS> (3,291)
954126-98-8

>  <URL> (3,291)
http://www.selleck.cn/products/danirixin.html

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APY29

>  <Synonyms> (3,292)
N/A

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IRE1

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Free Base

>  <CAS> (3,292)
1216665-49-4

>  <URL> (3,292)
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Temsavir (BMS-626529)

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N/A

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HIV Protease

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Free Base

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701213-36-7

>  <URL> (3,293)
http://www.selleck.cn/products/temsavir-bms-626529.html

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6781

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375.3675064

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S6626

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Brequinar

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NSC 368390, DuP-785

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Dehydrogenase

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Free Base

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96187-53-0

>  <URL> (3,294)
http://www.selleck.cn/products/brequinar.html

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6784

>  <Formula> (3,295)
C21H15F2N3O3S

>  <MolWeight> (3,295)
427.4239064

>  <Cat> (3,295)
S6629

>  <Name> (3,295)
GNE-617

>  <Synonyms> (3,295)
N/A

>  <Target> (3,295)
NAMPT

>  <Form> (3,295)
Free Base

>  <CAS> (3,295)
1362154-70-8

>  <URL> (3,295)
http://www.selleck.cn/products/gne-617.html

$$$$

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6785

>  <Formula> (3,296)
C25H28ClN3O4

>  <MolWeight> (3,296)
469.96052

>  <Cat> (3,296)
S6631

>  <Name> (3,296)
Belotecan (CKD-602) hydrochloride

>  <Synonyms> (3,296)
N/A

>  <Target> (3,296)
Topoisomerase

>  <Form> (3,296)
Hydrochloride

>  <CAS> (3,296)
213819-48-8

>  <URL> (3,296)
http://www.selleck.cn/products/belotecan-ckd-602-hydrochloride.html

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1335106-03-0

>  <URL> (3,311)
http://www.selleck.cn/products/sr1001.html

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MK1064

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N/A

>  <Target> (3,312)
Others

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Free Base

>  <CAS> (3,312)
1207253-08-4

>  <URL> (3,312)
http://www.selleck.cn/products/mk1064.html

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6810

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C21H23ClFNO2

>  <MolWeight> (3,313)
375.8642232

>  <Cat> (3,313)
S6727

>  <Name> (3,313)
AX-024 HCl

>  <Synonyms> (3,313)
N/A

>  <Target> (3,313)
CDK

>  <Form> (3,313)
Hydrochloride

>  <CAS> (3,313)
1704801-24-0

>  <URL> (3,313)
http://www.selleck.cn/products/ax-024-hcl.html

$$$$

csChFnd80/07292114262D

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6811

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C9H7BrFN5O2

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316.0865832

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S6728

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IDO-IN-1

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N/A

>  <Target> (3,314)
IDO/TDO

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Free Base

>  <CAS> (3,314)
914638-30-5

>  <URL> (3,314)
http://www.selleck.cn/products/ido-in-1.html

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6813

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C22H25ClN6O

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>  <Cat> (3,315)
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>  <Name> (3,315)
CC-401 Hydrochloride

>  <Synonyms> (3,315)
N/A

>  <Target> (3,315)
JNK

>  <Form> (3,315)
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>  <CAS> (3,315)
1438391-30-0

>  <URL> (3,315)
http://www.selleck.cn/products/cc-401-hydrochloride.html

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JNK

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Free Base

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929007-72-7

>  <URL> (3,321)
http://www.selleck.cn/products/db07268.html

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6823

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C18H18F3NO4

>  <MolWeight> (3,322)
369.3350296

>  <Cat> (3,322)
S6742

>  <Name> (3,322)
Etofenamate

>  <Synonyms> (3,322)
N/A

>  <Target> (3,322)
Immunology & Inflamm

>  <Form> (3,322)
Free Base

>  <CAS> (3,322)
30544-47-9

>  <URL> (3,322)
http://www.selleck.cn/products/etofenamate.html

$$$$

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6824

>  <Formula> (3,323)
C25H19N5OS2

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469.58126

>  <Cat> (3,323)
S6744

>  <Name> (3,323)
Inauhzin

>  <Synonyms> (3,323)
N/A

>  <Target> (3,323)
Sirtuin

>  <Form> (3,323)
Free Base

>  <CAS> (3,323)
309271-94-1

>  <URL> (3,323)
http://www.selleck.cn/products/inauhzin.html

$$$$

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6825

>  <Formula> (3,324)
C25H26N2O5

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S6745

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JW55

>  <Synonyms> (3,324)
N/A

>  <Target> (3,324)
Wnt/beta-catenin

>  <Form> (3,324)
Free Base

>  <CAS> (3,324)
664993-53-7

>  <URL> (3,324)
http://www.selleck.cn/products/jw55.html

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832714-46-2

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Topoisomerase

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Free Base

>  <CAS> (3,326)
522650-83-5

>  <URL> (3,326)
http://www.selleck.cn/products/sw-044248.html

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1991986-30-1

>  <URL> (3,327)
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>  <Target> (3,328)
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>  <CAS> (3,328)
1126084-37-4

>  <URL> (3,328)
http://www.selleck.cn/products/asp-9521.html

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M  END
>  <Mol_ID> (3,329)
6830

>  <Formula> (3,329)
C16H17N3O2

>  <MolWeight> (3,329)
283.32508

>  <Cat> (3,329)
S6751

>  <Name> (3,329)
Brevianamide F

>  <Synonyms> (3,329)
N/A

>  <Target> (3,329)
Others

>  <Form> (3,329)
Free Base

>  <CAS> (3,329)
38136-70-8

>  <URL> (3,329)
http://www.selleck.cn/products/brevianamide-f.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,330)
6831

>  <Formula> (3,330)
C24H20N2O3

>  <MolWeight> (3,330)
384.4272

>  <Cat> (3,330)
S6752

>  <Name> (3,330)
Y16

>  <Synonyms> (3,330)
N/A

>  <Target> (3,330)
Rho

>  <Form> (3,330)
Free Base

>  <CAS> (3,330)
429653-73-6

>  <URL> (3,330)
http://www.selleck.cn/products/y16.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,331)
6834

>  <Formula> (3,331)
C30H32ClFN2O

>  <MolWeight> (3,331)
491.0392832

>  <Cat> (3,331)
S6756

>  <Name> (3,331)
Siramesine HCl

>  <Synonyms> (3,331)
Lu 28-179 HCl

>  <Target> (3,331)
Others

>  <Form> (3,331)
Hydrochloride

>  <CAS> (3,331)
224177-60-0

>  <URL> (3,331)
http://www.selleck.cn/products/siramesine-hcl.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,332)
6835

>  <Formula> (3,332)
C27H36N2O5

>  <MolWeight> (3,332)
468.58514

>  <Cat> (3,332)
S6758

>  <Name> (3,332)
I-CBP112

>  <Synonyms> (3,332)
N/A

>  <Target> (3,332)
Epigenetic Reader Do

>  <Form> (3,332)
Free Base

>  <CAS> (3,332)
1640282-31-0

>  <URL> (3,332)
http://www.selleck.cn/products/i-cbp112.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,333)
6836

>  <Formula> (3,333)
C25H26N8O

>  <MolWeight> (3,333)
454.52694

>  <Cat> (3,333)
S7716

>  <Name> (3,333)
TAS-116

>  <Synonyms> (3,333)
N/A

>  <Target> (3,333)
HSP (e.g. HSP90)

>  <Form> (3,333)
Free Base

>  <CAS> (3,333)
1260533-36-5

>  <URL> (3,333)
http://www.selleck.cn/products/tas-116.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,334)
6837

>  <Formula> (3,334)
C10H23BN2O6S

>  <MolWeight> (3,334)
310.17542

>  <Cat> (3,334)
S8455

>  <Name> (3,334)
Talabostat (Val-boroPro, PT-100)

>  <Synonyms> (3,334)
BXCL701, L-valinyl-L-boroproline

>  <Target> (3,334)
DPP-4

>  <Form> (3,334)
Free Base

>  <CAS> (3,334)
150080-09-4

>  <URL> (3,334)
http://www.selleck.cn/products/talabostat.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,335)
6838

>  <Formula> (3,335)
C21H23N3O5

>  <MolWeight> (3,335)
397.42442

>  <Cat> (3,335)
S8506

>  <Name> (3,335)
SCH-527123

>  <Synonyms> (3,335)
N/A

>  <Target> (3,335)
CXCR

>  <Form> (3,335)
Free Base

>  <CAS> (3,335)
473727-83-2

>  <URL> (3,335)
http://www.selleck.cn/products/sch-527123.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,336)
6839

>  <Formula> (3,336)
C25H23F3N2O5S

>  <MolWeight> (3,336)
520.5207296

>  <Cat> (3,336)
S8774

>  <Name> (3,336)
DT-061(SMAP)

>  <Synonyms> (3,336)
N/A

>  <Target> (3,336)
phosphatase

>  <Form> (3,336)
Free Base

>  <CAS> (3,336)
1809427-19-7

>  <URL> (3,336)
http://www.selleck.cn/products/dt-061-smap.html

$$$$

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2230820-11-6

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>  <Target> (3,342)
Dehydrogenase

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Free Base

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2225819-06-5

>  <URL> (3,342)
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N/A

>  <Target> (3,343)
FGFR

>  <Form> (3,343)
Free Base

>  <CAS> (3,343)
1448169-71-8

>  <URL> (3,343)
http://www.selleck.cn/products/tas-120.html

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>  <Synonyms> (3,344)
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>  <Target> (3,344)
Raf

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1446113-23-0

>  <URL> (3,344)
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>  <Formula> (3,348)
C35H35ClN6O5

>  <MolWeight> (3,348)
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S8877

>  <Name> (3,348)
Imidazole ketone erastin

>  <Synonyms> (3,348)
PUN30119, IKE

>  <Target> (3,348)
Ferroptosis

>  <Form> (3,348)
Free Base

>  <CAS> (3,348)
1801530-11-9

>  <URL> (3,348)
http://www.selleck.cn/products/imidazole-ketone-erastin.html

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csChFnd80/07292114262D

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>  <Mol_ID> (3,349)
6855

>  <Formula> (3,349)
C20H14ClF2NO5S

>  <MolWeight> (3,349)
453.8436664

>  <Cat> (3,349)
S8878

>  <Name> (3,349)
NDI-091143

>  <Synonyms> (3,349)
N/A

>  <Target> (3,349)
ATP-citrate lyase

>  <Form> (3,349)
Free Base

>  <CAS> (3,349)
2375840-87-0

>  <URL> (3,349)
http://www.selleck.cn/products/ndi-091143.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,350)
6858

>  <Formula> (3,350)
C29H34FN5O5

>  <MolWeight> (3,350)
551.6091632

>  <Cat> (3,350)
S8901

>  <Name> (3,350)
DS-6051b

>  <Synonyms> (3,350)
N/A

>  <Target> (3,350)
ROS

>  <Form> (3,350)
Free Base

>  <CAS> (3,350)
1505515-69-4

>  <URL> (3,350)
http://www.selleck.cn/products/ds-6051b.html

$$$$

csChFnd80/07292114262D

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>  <Mol_ID> (3,351)
6860

>  <Formula> (3,351)
C32H37NO8

>  <MolWeight> (3,351)
563.63808

>  <Cat> (3,351)
S9520

>  <Name> (3,351)
Lasofoxifene Tartrate

>  <Synonyms> (3,351)
N/A

>  <Target> (3,351)
Estrogen/progestogen

>  <Form> (3,351)
Free Base

>  <CAS> (3,351)
190791-29-8

>  <URL> (3,351)
http://www.selleck.cn/products/lasofoxifene-tartrate.html

$$$$

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M  END
>  <Mol_ID> (3,352)
6863

>  <Formula> (3,352)
C22H27N5O2

>  <MolWeight> (3,352)
393.48208

>  <Cat> (3,352)
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>  <Name> (3,352)
Branaplam (LMI070)

>  <Synonyms> (3,352)
N/A

>  <Target> (3,352)
Others

>  <Form> (3,352)
Free Base

>  <CAS> (3,352)
1562338-42-4

>  <URL> (3,352)
http://www.selleck.cn/products/branaplam-lmi070.html

$$$$

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M  END
>  <Mol_ID> (3,353)
6866

>  <Formula> (3,353)
C78H108N18O21S2

>  <MolWeight> (3,353)
1697.93012

>  <Cat> (3,353)
P1039

>  <Name> (3,353)
Somatostatin Acetate

>  <Synonyms> (3,353)
Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys-OH(Cys3-Cys14)

>  <Target> (3,353)
5-alpha Reductase

>  <Form> (3,353)
Free Base

>  <CAS> (3,353)
38916-34-6

>  <URL> (3,353)
http://www.selleck.cn/products/somatostatin-acetate.html

$$$$

csChFnd80/07292114262D

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145781-92-6

>  <URL> (3,354)
http://www.selleck.cn/products/goserelin-acetate.html

$$$$
S5650 Sodium Hyaluronate.cdx
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free base

>  <CAS> (3,355)
9067-32-7

>  <URL> (3,355)
http://selleckchem.com/products/.html

$$$$

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   12.1000    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3084    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (3,356)
6870

>  <Formula> (3,356)
C21H25N3O4

>  <MolWeight> (3,356)
383.4409

>  <Cat> (3,356)
S2184

>  <Name> (3,356)
WDR5-0103

>  <Synonyms> (3,356)
WD-Repeat Protein 5-0103

>  <Target> (3,356)
Histone Methyltransferase

>  <Form> (3,356)
Free Base

>  <CAS> (3,356)
890190-22-4

>  <URL> (3,356)
http://www.selleck.cn/products/wdr5-0103.html

$$$$

csChFnd80/07292114262D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1871    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3996    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6119    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8245    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  6  0  0  0
  2 21  1  1  0  0  0
M  END
>  <Mol_ID> (3,357)
6871

>  <Formula> (3,357)
C18H37NO2

>  <MolWeight> (3,357)
299.49188

>  <Cat> (3,357)
S2210

>  <Name> (3,357)
Sphingosine

>  <Synonyms> (3,357)
2-amino-4-trans-octadecene-1,3-diol,C18 Sphingosine

>  <Target> (3,357)
Others

>  <Form> (3,357)
Free Base

>  <CAS> (3,357)
123-78-4

>  <URL> (3,357)
http://www.selleck.cn/products/sphingosine.html

$$$$

csChFnd80/07292114262D

 28 32  0  0  0  0  0  0  0  0999 V2000
    6.9865    7.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    7.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830    5.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    7.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2328    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    3.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    5.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    5.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    5.0104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0792    3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3699    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7819    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4803    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285    0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    3.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 11  1  6  0  0  0
 10 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  9 17  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,358)
6872

>  <Formula> (3,358)
C23H21N3O2

>  <MolWeight> (3,358)
371.43174

>  <Cat> (3,358)
S2212

>  <Name> (3,358)
AIM-100

>  <Synonyms> (3,358)
N/A

>  <Target> (3,358)
ACK

>  <Form> (3,358)
Free Base

>  <CAS> (3,358)
873305-35-2

>  <URL> (3,358)
http://www.selleck.cn/products/aim-100.html

$$$$

csChFnd80/07292114262D

 37 41  0  0  0  0  0  0  0  0999 V2000
   10.8165    2.8000    0.0000 O   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
   13.5128   11.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994    1.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4041    5.5464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4479   10.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   12.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8178   10.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3174   12.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2526   11.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1430   10.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7082    9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3383    9.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433    8.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9036    7.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2087    7.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8389    6.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994    3.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343    5.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 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
    8.0991    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292    6.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338    7.6301    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
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940    7.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    8.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    8.3831    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 23  2  0  0  0  0
  2 29  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  1  0  0  0  0
  6 29  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  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 11  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
 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
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 37  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 19 23  1  0  0  0  0
 22  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,359)
6873

>  <Formula> (3,359)
C31H34N4O2

>  <MolWeight> (3,359)
494.62726

>  <Cat> (3,359)
S2234

>  <Name> (3,359)
BIBF-0775

>  <Synonyms> (3,359)
N/A

>  <Target> (3,359)
TGF-beta/Smad

>  <Form> (3,359)
Free Base

>  <CAS> (3,359)
334951-90-5

>  <URL> (3,359)
http://www.selleck.cn/products/bibf-0775.html

$$$$

csChFnd80/07292114262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.6065    4.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212    3.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1447    2.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4747    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8432    1.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0984    4.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    3.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    7.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    6.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    5.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2192    4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1518    0.8862    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
  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
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 12 20  1  0  0  0  0
 15 20  2  0  0  0  0
 13 21  2  0  0  0  0
 11 14  2  0  0  0  0
  5 11  1  0  0  0  0
 22 23  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,360)
6877

>  <Formula> (3,360)
C18H18N2O3

>  <MolWeight> (3,360)
310.34712

>  <Cat> (3,360)
S6514

>  <Name> (3,360)
SU5408

>  <Synonyms> (3,360)
VEGFR2 Kinase Inhibitor I 

>  <Target> (3,360)
VEGFR

>  <Form> (3,360)
Free Base

>  <CAS> (3,360)
15966-93-5

>  <URL> (3,360)
http://www.selleck.cn/products/su5408.html

$$$$

csChFnd80/07292114262D

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HDAC

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Free Base

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537034-15-4

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http://www.selleck.cn/products/nkl-22.html

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Prostaglandin Receptor

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Free Base

>  <CAS> (3,362)
1369489-71-3

>  <URL> (3,362)
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G15

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N/A

>  <Target> (3,363)
Estrogen/progestogen Receptor

>  <Form> (3,363)
Free Base

>  <CAS> (3,363)
1161002-05-6

>  <URL> (3,363)
http://www.selleck.cn/products/g15.html

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STING

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941987-60-6

>  <URL> (3,364)
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630124-46-8

>  <URL> (3,366)
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Fatty Acid Synthase

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1630808-89-7

>  <URL> (3,367)
http://www.selleck.cn/products/ft113.html

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329198-87-0

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Rho

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Free Base

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1922098-69-8

>  <URL> (3,369)
http://www.selleck.cn/products/ccg-222740.html

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C18H26O5

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S6674

>  <Name> (3,370)
Cytosporone B

>  <Synonyms> (3,370)
N/A

>  <Target> (3,370)
Others

>  <Form> (3,370)
Free Base

>  <CAS> (3,370)
321661-62-5

>  <URL> (3,370)
http://www.selleck.cn/products/cytosporone-b.html

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6902

>  <Formula> (3,371)
C20H14ClN3O

>  <MolWeight> (3,371)
347.79766

>  <Cat> (3,371)
S6680

>  <Name> (3,371)
L-779450

>  <Synonyms> (3,371)
L-779,450

>  <Target> (3,371)
Raf

>  <Form> (3,371)
Free Base

>  <CAS> (3,371)
303727-31-3

>  <URL> (3,371)
http://www.selleck.cn/products/l-779450.html

$$$$

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6905

>  <Formula> (3,372)
C23H24N4O6

>  <MolWeight> (3,372)
452.45986

>  <Cat> (3,372)
S6689

>  <Name> (3,372)
Merimepodib

>  <Synonyms> (3,372)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (3,372)
Dehydrogenase

>  <Form> (3,372)
Free Base

>  <CAS> (3,372)
198821-22-6

>  <URL> (3,372)
http://www.selleck.cn/products/merimepodib.html

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6906

>  <Formula> (3,373)
C19H32O4

>  <MolWeight> (3,373)
324.45498

>  <Cat> (3,373)
S6690

>  <Name> (3,373)
TOFA(RMI14514; MDL14514)

>  <Synonyms> (3,373)
RMI14514,MDL14514

>  <Target> (3,373)
Acetyl-CoA carboxylase

>  <Form> (3,373)
Free Base

>  <CAS> (3,373)
54857-86-2

>  <URL> (3,373)
http://www.selleck.cn/products/tofa-rmi14514.html

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>  <Mol_ID> (3,378)
6917

>  <Formula> (3,378)
C42H72O13

>  <MolWeight> (3,378)
785.01328

>  <Cat> (3,378)
S9044

>  <Name> (3,378)
Ginsenoside F2

>  <Synonyms> (3,378)
N/A

>  <Target> (3,378)
Others

>  <Form> (3,378)
Free Base

>  <CAS> (3,378)
62025-49-4

>  <URL> (3,378)
http://www.selleck.cn/products/ginsenoside-f2.html

$$$$

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>  <Mol_ID> (3,379)
6919

>  <Formula> (3,379)
C42H66O14

>  <MolWeight> (3,379)
794.96504

>  <Cat> (3,379)
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>  <Name> (3,379)
Chikusetsusaponin Iva

>  <Synonyms> (3,379)
Calenduloside F

>  <Target> (3,379)
Immunology & Inflammation related

>  <Form> (3,379)
Free Base

>  <CAS> (3,379)
51415-02-2

>  <URL> (3,379)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

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M  END
>  <Mol_ID> (3,380)
6920

>  <Formula> (3,380)
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>  <MolWeight> (3,380)
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>  <Cat> (3,380)
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>  <Name> (3,380)
(20S)Ginsenoside Rg2

>  <Synonyms> (3,380)
N/A

>  <Target> (3,380)
Others

>  <Form> (3,380)
Free Base

>  <CAS> (3,380)
52286-74-5

>  <URL> (3,380)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

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M  END
>  <Mol_ID> (3,381)
6921

>  <Formula> (3,381)
C48H28O30

>  <MolWeight> (3,381)
1084.71792

>  <Cat> (3,381)
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>  <Name> (3,381)
Punicalagin

>  <Synonyms> (3,381)
N/A

>  <Target> (3,381)
Immunology & Inflammation related

>  <Form> (3,381)
Free Base

>  <CAS> (3,381)
65995-63-3

>  <URL> (3,381)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,382)
6922

>  <Formula> (3,382)
C45H73NO16

>  <MolWeight> (3,382)
884.05822

>  <Cat> (3,382)
S9144

>  <Name> (3,382)
Solasonine

>  <Synonyms> (3,382)
N/A

>  <Target> (3,382)
Immunology & Inflammation related

>  <Form> (3,382)
Free Base

>  <CAS> (3,382)
19121-58-5

>  <URL> (3,382)
http://www.selleck.cn/products/solasonine.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,383)
6923

>  <Formula> (3,383)
C45H73NO15

>  <MolWeight> (3,383)
868.05882

>  <Cat> (3,383)
S9145

>  <Name> (3,383)
Solamargine

>  <Synonyms> (3,383)
N/A

>  <Target> (3,383)
P-gp

>  <Form> (3,383)
Free Base

>  <CAS> (3,383)
20311-51-7

>  <URL> (3,383)
http://www.selleck.cn/products/solamargine.html

$$$$

csChFnd80/07292114262D

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M  END
>  <Mol_ID> (3,384)
6925

>  <Formula> (3,384)
C28H34O14

>  <MolWeight> (3,384)
594.56116

>  <Cat> (3,384)
S9235

>  <Name> (3,384)
Didymin

>  <Synonyms> (3,384)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (3,384)
p53

>  <Form> (3,384)
Free Base

>  <CAS> (3,384)
14259-47-3

>  <URL> (3,384)
http://www.selleck.cn/products/didymin.html

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M  END
>  <Mol_ID> (3,385)
6927

>  <Formula> (3,385)
C30H38O11

>  <MolWeight> (3,385)
574.61612

>  <Cat> (3,385)
S9305

>  <Name> (3,385)
Toosendanin

>  <Synonyms> (3,385)
N/A

>  <Target> (3,385)
Others

>  <Form> (3,385)
Free Base

>  <CAS> (3,385)
58812-37-6

>  <URL> (3,385)
http://www.selleck.cn/products/toosendanin.html

$$$$

csChFnd80/07292114262D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,386)
6930

>  <Formula> (3,386)
C17H15NO3

>  <MolWeight> (3,386)
281.3059

>  <Cat> (3,386)
S2272

>  <Name> (3,386)
Indoprofen

>  <Synonyms> (3,386)
N/A

>  <Target> (3,386)
PDK

>  <Form> (3,386)
Free Base

>  <CAS> (3,386)
31842-01-0

>  <URL> (3,386)
http://www.selleck.cn/products/indoprofen.html

$$$$

csChFnd80/07292114262D

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6932

>  <Formula> (3,387)
C18H16N2O3

>  <MolWeight> (3,387)
308.33124

>  <Cat> (3,387)
S2307

>  <Name> (3,387)
Roquinimex

>  <Synonyms> (3,387)
FCF 89, Linomide, LS 2616

>  <Target> (3,387)
Immunology & Inflammation related

>  <Form> (3,387)
Free Base

>  <CAS> (3,387)
84088-42-6

>  <URL> (3,387)
http://www.selleck.cn/products/roquinimex.html

$$$$

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>  <Mol_ID> (3,388)
6936

>  <Formula> (3,388)
C7H6N4O2

>  <MolWeight> (3,388)
178.14814

>  <Cat> (3,388)
S2426

>  <Name> (3,388)
Tirapazamine

>  <Synonyms> (3,388)
NSC 130181, SR 259075, SR 4233, Tirazone, WIN 59075

>  <Target> (3,388)
Others

>  <Form> (3,388)
Free Base

>  <CAS> (3,388)
27314-97-2

>  <URL> (3,388)
http://www.selleck.cn/products/tirapazamine.html

$$$$

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6943

>  <Formula> (3,389)
C23H30Cl2NNa2O6P

>  <MolWeight> (3,389)
564.346701

>  <Cat> (3,389)
S2441

>  <Name> (3,389)
Estramustine phosphate sodium

>  <Synonyms> (3,389)
EMP, Emcyt, Estracyt

>  <Target> (3,389)
Microtubule Associated

>  <Form> (3,389)
Phosphate sodium

>  <CAS> (3,389)
52205-73-9

>  <URL> (3,389)
http://www.selleck.cn/products/estramustine-phosphate-sodium.html

$$$$

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6946

>  <Formula> (3,390)
C13H18N2O2

>  <MolWeight> (3,390)
234.29422

>  <Cat> (3,390)
S2465

>  <Name> (3,390)
CPI-1189

>  <Synonyms> (3,390)
REN 1654,REN 1189

>  <Target> (3,390)
TNF-alpha

>  <Form> (3,390)
Free Base

>  <CAS> (3,390)
183619-38-7

>  <URL> (3,390)
http://www.selleck.cn/products/cpi-1189.html

$$$$

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>  <Mol_ID> (3,391)
6950

>  <Formula> (3,391)
C10H7IN2

>  <MolWeight> (3,391)
282.08045

>  <Cat> (3,391)
S2643

>  <Name> (3,391)
4-IPP

>  <Synonyms> (3,391)
4-Iodo-6-phenylpyrimidine

>  <Target> (3,391)
Immunology & Inflammation related

>  <Form> (3,391)
Free Base

>  <CAS> (3,391)
41270-96-6

>  <URL> (3,391)
http://www.selleck.cn/products/4-ipp.html

$$$$
