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M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C22H18N4OS

>  <MolWeight> (4)
386.46952

>  <Cat> (4)
S1005

>  <Name> (4)
Axitinib

>  <Synonyms> (4)
AG 013736

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

>  <Form> (4)
Free Base

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

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

$$$$
untitled.cdx
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5

>  <Formula> (5)
C27H32ClN5O5

>  <MolWeight> (5)
542.02648

>  <Cat> (5)
S1006

>  <Name> (5)
Saracatinib (AZD0530)

>  <Synonyms> (5)
N/A 

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

>  <Form> (5)
Free Base

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

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

$$$$
azd6244.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (6)
6

>  <Formula> (6)
C17H15BrClFN4O3

>  <MolWeight> (6)
457.6814032

>  <Cat> (6)
S1008

>  <Name> (6)
AZD6244 (Selumetinib)

>  <Synonyms> (6)
ARRY-142886 

>  <Target> (6)
MEK

>  <Form> (6)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (7)
7

>  <Formula> (7)
C31H33N5O4

>  <MolWeight> (7)
539.62482

>  <Cat> (7)
S1010

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

>  <Synonyms> (7)
N/A 

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

>  <Form> (7)
Free Base

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

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

$$$$
untitled.cdx
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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
csChFnd80/07302014132D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (9)
10

>  <Formula> (9)
C25H27FN4O3

>  <MolWeight> (9)
450.5052832

>  <Cat> (9)
S1017

>  <Name> (9)
Cediranib (AZD2171)

>  <Synonyms> (9)
Recentin 

>  <Target> (9)
VEGFR, Flt

>  <Form> (9)
Free Base

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

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

$$$$
CI1040.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (10)
11

>  <Formula> (10)
C17H14ClF2IN2O2

>  <MolWeight> (10)
478.6595364

>  <Cat> (10)
S1020

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

>  <Synonyms> (10)
N/A 

>  <Target> (10)
MEK 

>  <Form> (10)
Free Base

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

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

$$$$
Dasatinib.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (11)
12

>  <Formula> (11)
C22H26ClN7O2S

>  <MolWeight> (11)
488.00554

>  <Cat> (11)
S1021

>  <Name> (11)
Dasatinib

>  <Synonyms> (11)
BMS-354825

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

>  <Form> (11)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (12)
13

>  <Formula> (12)
C53H84NO14P

>  <MolWeight> (12)
990.206121

>  <Cat> (12)
S1022

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

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

>  <Target> (12)
mTOR

>  <Form> (12)
Free Base

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

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

$$$$

csChFnd80/07302014132D

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>  <Mol_ID> (13)
14

>  <Formula> (13)
C21H21FN6O

>  <MolWeight> (13)
392.4294432

>  <Cat> (13)
S1018

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

>  <Synonyms> (13)
N/A

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

>  <Form> (13)
Free base

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

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

$$$$
untitled.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (14)
15

>  <Formula> (14)
C22H24ClFN4O3

>  <MolWeight> (14)
446.9023632

>  <Cat> (14)
S1025

>  <Name> (14)
Gefitinib (ZD1839)

>  <Synonyms> (14)
N/A

>  <Target> (14)
EGFR

>  <Form> (14)
Free Base

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

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

$$$$
Imatinib Mesylate.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (15)
16

>  <Formula> (15)
C30H35N7O4S

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>  <Cat> (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

>  <Formula> (16)
C43H42ClFN4O10S3

>  <MolWeight> (16)
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
csChFnd80/07302014132D

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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

>  <Target> (17)
TNF-alpha

>  <Form> (17)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (18)
19

>  <Formula> (18)
C21H23N3O2

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S1030

>  <Name> (18)
Panobinostat (LBH589)

>  <Synonyms> (18)
N/A 

>  <Target> (18)
HDAC 

>  <Form> (18)
Free Base

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

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

$$$$
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csChFnd80/07302014132D

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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
csChFnd80/07302014132D

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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
csChFnd80/07302014132D

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

>  <Formula> (21)
C21H24ClN7O2S

>  <MolWeight> (21)
473.97896

>  <Cat> (21)
S1035

>  <Name> (21)
Pazopanib HCl

>  <Synonyms> (21)
GW786034

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

>  <Form> (21)
Hydrochloride

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

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

$$$$
untitled.cdx
csChFnd80/07302014132D

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N/A

>  <Target> (22)
MEK 

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Free Base

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

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

$$$$
Dimesna.cdx
csChFnd80/07302014132D

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C4H8Na2O6S4

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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
csChFnd80/07302014132D

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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)

>  <Synonyms> (24)
OSU-HDAC42

>  <Target> (24)
HDAC 

>  <Form> (24)
Free Base

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

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

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1.cdx
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26

>  <Formula> (25)
C19H16N4O3

>  <MolWeight> (25)
348.35534

>  <Cat> (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

$$$$
RAPAMYCIN.cdx
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M  END
>  <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

$$$$

csChFnd80/07302014132D

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 33 34  2  0  0  0  0
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M  END
>  <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
csChFnd80/07302014132D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 11  7  1  0  0  0  0
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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

$$$$

csChFnd80/07302014132D

 38 39  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 10 12  2  0  0  0  0
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 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
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 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
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 35 37  2  0  0  0  0
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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
csChFnd80/07302014132D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <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
csChFnd80/07302014132D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  3  9  1  0  0  0  0
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 20  9  1  0  0  0  0
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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
csChFnd80/07302014132D

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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
csChFnd80/07302014132D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 27 22  1  0  0  0  0
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
csChFnd80/07302014132D

 28 30  0  0  0  0  0  0  0  0999 V2000
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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
csChFnd80/07302014132D

 39 45  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (35)
36

>  <Formula> (35)
C32H29N5O2

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S1055

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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

$$$$
AZD2281.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (37)
38

>  <Formula> (37)
C24H23FN4O3

>  <MolWeight> (37)
434.4628232

>  <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

$$$$
nutlin-3.cdx
csChFnd80/07302014132D

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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

$$$$
untitled.cdx
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>  <Mol_ID> (39)
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
csChFnd80/07302014132D

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M  END
>  <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
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (41)
42

>  <Formula> (41)
C22H16N4O3

>  <MolWeight> (41)
384.38744

>  <Cat> (41)
S1067

>  <Name> (41)
SB 431542

>  <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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csChFnd80/07302014132D

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PI3K 

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475110-96-4

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N/A

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p38 MAPK 

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Free Base

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152121-47-6

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

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Akt

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1032350-13-2

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

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 38 32  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (46)
49

>  <Formula> (46)
C28H30ClN5O4S

>  <MolWeight> (46)
568.0869

>  <Cat> (46)
S1080

>  <Name> (46)
SU11274

>  <Synonyms> (46)
PKI-SU11274

>  <Target> (46)
c-Met 

>  <Form> (46)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (47)
50

>  <Formula> (47)
C19H14Cl2N2O3S

>  <MolWeight> (47)
421.29706

>  <Cat> (47)
S1082

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

>  <Synonyms> (47)
N/A 

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

>  <Form> (47)
Free Base

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

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

$$$$
Brivanib.cdx
csChFnd80/07302014132D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (48)
51

>  <Formula> (48)
C19H19FN4O3

>  <MolWeight> (48)
370.3775632

>  <Cat> (48)
S1084

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

>  <Synonyms> (48)
N/A 

>  <Target> (48)
VEGFR, FGFR

>  <Form> (48)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/07302014132D

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

>  <Formula> (49)
C15H14N2O4S

>  <MolWeight> (49)
318.34766

>  <Cat> (49)
S1085

>  <Name> (49)
Belinostat (PXD101)

>  <Synonyms> (49)
N/A 

>  <Target> (49)
HDAC 

>  <Form> (49)
Free Base

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

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

$$$$
BSI-201.cdx
csChFnd80/07302014132D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (50)
53

>  <Formula> (50)
C7H5IN2O3

>  <MolWeight> (50)
292.03067

>  <Cat> (50)
S1087

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

>  <Synonyms> (50)
SAR240550 

>  <Target> (50)
PARP 

>  <Form> (50)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/07302014132D

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HDAC 

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783355-60-2

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KU-55933 (ATM Kinase Inhibitor)

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N/A

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ATM 

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Free Base

>  <CAS> (52)
587871-26-9

>  <URL> (52)
http://www.selleckchem.com/products/KU-55933.html

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58

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C19H16N8O

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S1094

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PF-04217903

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N/A

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c-Met 

>  <Form> (53)
Free Base

>  <CAS> (53)
956905-27-4

>  <URL> (53)
http://www.selleckchem.com/products/PF-04217903.html

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>  <Mol_ID> (54)
60

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S1098

>  <Name> (54)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Synonyms> (54)
AG-014447 

>  <Target> (54)
PARP 

>  <Form> (54)
Phosphate

>  <CAS> (54)
459868-92-9

>  <URL> (54)
http://www.selleckchem.com/products/AG-014699.html

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C25H15ClF2N4O2

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>  <Name> (55)
MLN8054

>  <Synonyms> (55)
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>  <Target> (55)
Aurora Kinase

>  <Form> (55)
Free Base

>  <CAS> (55)
869363-13-3

>  <URL> (55)
http://www.selleckchem.com/products/MLN8054.html

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>  <Mol_ID> (56)
62

>  <Formula> (56)
C20H17Cl3N4

>  <MolWeight> (56)
419.73478

>  <Cat> (56)
S1101

>  <Name> (56)
Vatalanib (PTK787) 2HCl

>  <Synonyms> (56)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (56)
VEGFR, c-Kit, Flt

>  <Form> (56)
Dihydrochloride

>  <CAS> (56)
212141-51-0

>  <URL> (56)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

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>  <Mol_ID> (57)
63

>  <Formula> (57)
C29H31N5O4

>  <MolWeight> (57)
513.58754

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S1103

>  <Name> (57)
ZM-447439

>  <Synonyms> (57)
N/A

>  <Target> (57)
Aurora Kinase

>  <Form> (57)
Free Base

>  <CAS> (57)
331771-20-1

>  <URL> (57)
http://www.selleckchem.com/products/ZM-447439.html

$$$$

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>  <Mol_ID> (58)
64

>  <Formula> (58)
C17H16F3N3O5S

>  <MolWeight> (58)
431.3862496

>  <Cat> (58)
S1097

>  <Name> (58)
BTZ043 racemate

>  <Synonyms> (58)
BTZ038, BTZ044

>  <Target> (58)
Others

>  <Form> (58)
Free Base

>  <CAS> (58)
957217-65-1

>  <URL> (58)
http://www.selleckchem.com/products/BTZ043.html

$$$$
untitled.cdx
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>  <Mol_ID> (59)
66

>  <Formula> (59)
C19H17NO3

>  <MolWeight> (59)
307.34318

>  <Cat> (59)
S1105

>  <Name> (59)
LY294002

>  <Synonyms> (59)
N/A

>  <Target> (59)
PI3K 

>  <Form> (59)
Free Base

>  <CAS> (59)
154447-36-6

>  <URL> (59)
http://www.selleckchem.com/products/LY294002.html

$$$$
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742112-33-0

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http://www.selleckchem.com/products/OSU-03012.html

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N/A 

>  <Target> (61)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

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Free Base

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827318-97-8

>  <URL> (61)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

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755038-02-9

>  <URL> (62)
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>  <Target> (63)
Phospholipase

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172732-68-2

>  <URL> (63)
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C34H34F2N4O6

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S1111

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Foretinib (GSK1363089, XL880)

>  <Synonyms> (64)
N/A 

>  <Target> (64)
c-Met, VEGFR

>  <Form> (64)
Free Base

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

>  <URL> (64)
http://www.selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

$$$$
untitled.cdx
csChFnd80/07302014132D

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73

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>  <Target> (65)
c-Met 

>  <Form> (65)
Free Base

>  <CAS> (65)
943540-75-8

>  <URL> (65)
http://www.selleckchem.com/products/JNJ-38877605.html

$$$$
Everolimus.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (66)
74

>  <Formula> (66)
C53H83NO14

>  <MolWeight> (66)
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Everolimus (RAD001)

>  <Synonyms> (66)
Certican, Zortress, Afinitor

>  <Target> (66)
mTOR

>  <Form> (66)
Free Base

>  <CAS> (66)
159351-69-6

>  <URL> (66)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
726169-73-9.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (67)
76

>  <Formula> (67)
C23H20N6O

>  <MolWeight> (67)
396.4445

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S1122

>  <Name> (67)
Mocetinostat (MGCD0103)

>  <Synonyms> (67)
N/A 

>  <Target> (67)
HDAC 

>  <Form> (67)
Free Base

>  <CAS> (67)
726169-73-9

>  <URL> (67)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
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>  <Mol_ID> (68)
77

>  <Formula> (68)
C25H24ClN7OS

>  <MolWeight> (68)
506.02236

>  <Cat> (68)
S1129

>  <Name> (68)
SRT1720 HCl

>  <Synonyms> (68)
N/A

>  <Target> (68)
Sirtuin

>  <Form> (68)
Hydrochloride

>  <CAS> (68)
1001645-58-4

>  <URL> (68)
http://www.selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (69)
78

>  <Formula> (69)
C7H8N2O

>  <MolWeight> (69)
136.15122

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INO-1001 (3-Aminobenzamide)

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N/A

>  <Target> (69)
PARP 

>  <Form> (69)
Free Base

>  <CAS> (69)
3544-24-9

>  <URL> (69)
http://www.selleckchem.com/products/INO-1001.html

$$$$
mln8237.cdx
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>  <Mol_ID> (70)
79

>  <Formula> (70)
C27H20ClFN4O4

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518.9235032

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S1133

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>  <Target> (70)
Aurora Kinase

>  <Form> (70)
Free Base

>  <CAS> (70)
1028486-01-2

>  <URL> (70)
http://www.selleckchem.com/products/MLN8237.html

$$$$
XL-184 free base.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (71)
80

>  <Formula> (71)
C28H24FN3O5

>  <MolWeight> (71)
501.5056632

>  <Cat> (71)
S1119

>  <Name> (71)
Cabozantinib (XL184, BMS-907351)

>  <Synonyms> (71)
N/A

>  <Target> (71)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (71)
Free Base

>  <CAS> (71)
849217-68-1

>  <URL> (71)
http://www.selleckchem.com/products/XL184.html

$$$$
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csChFnd80/07302014132D

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>  <Mol_ID> (72)
81

>  <Formula> (72)
C19H23N7O2

>  <MolWeight> (72)
381.43162

>  <Cat> (72)
S1134

>  <Name> (72)
AT9283

>  <Synonyms> (72)
N/A

>  <Target> (72)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (72)
Free Base

>  <CAS> (72)
896466-04-9

>  <URL> (72)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (73)
83

>  <Formula> (73)
C19H18F3N3O6

>  <MolWeight> (73)
441.3579296

>  <Cat> (73)
S1140

>  <Name> (73)
Andarine (GTX-007)

>  <Synonyms> (73)
GTX-007

>  <Target> (73)
Androgen Receptor 

>  <Form> (73)
Free Base

>  <CAS> (73)
401900-40-1

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

$$$$
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M  END
>  <Mol_ID> (74)
84

>  <Formula> (74)
C31H43N3O8

>  <MolWeight> (74)
585.68842

>  <Cat> (74)
S1141

>  <Name> (74)
17-AAG (Tanespimycin)

>  <Synonyms> (74)
N/A 

>  <Target> (74)
HSP

>  <Form> (74)
Free Base

>  <CAS> (74)
75747-14-7

>  <URL> (74)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (75)
85

>  <Formula> (75)
C22H24FN5O4

>  <MolWeight> (75)
441.4554632

>  <Cat> (75)
S1138

>  <Name> (75)
Brivanib alaninate (BMS-582664)

>  <Synonyms> (75)
N/A 

>  <Target> (75)
VEGFR, FGFR

>  <Form> (75)
Alaninate

>  <CAS> (75)
649735-63-7

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

$$$$
17-DMAG.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (76)
86

>  <Formula> (76)
C32H49ClN4O8

>  <MolWeight> (76)
653.20646

>  <Cat> (76)
S1142

>  <Name> (76)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (76)
NSC 707545 

>  <Target> (76)
HSP

>  <Form> (76)
Hydrochloride

>  <CAS> (76)
467214-21-7

>  <URL> (76)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
VX770.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (77)
88

>  <Formula> (77)
C24H28N2O3

>  <MolWeight> (77)
392.49072

>  <Cat> (77)
S1144

>  <Name> (77)
Ivacaftor (VX-770)

>  <Synonyms> (77)
N/A

>  <Target> (77)
CFTR

>  <Form> (77)
Free Base

>  <CAS> (77)
873054-44-5

>  <URL> (77)
http://www.selleckchem.com/products/VX-770.html

$$$$
untitled.cdx
csChFnd80/07302014132D

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722544-51-6

>  <URL> (79)
http://www.selleckchem.com/products/AZD1152-HQPA.html

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>  <Target> (80)
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>  <URL> (80)
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$$$$
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Microtubule Associated

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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> (82)
http://www.selleckchem.com/products/PLX-4720.html

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>  <Synonyms> (83)
N/A 

>  <Target> (83)
CDK 

>  <Form> (83)
Free Base

>  <CAS> (83)
186692-46-6 

>  <URL> (83)
http://www.selleckchem.com/products/Roscovitine.html

$$$$
Capecitabine.cdx
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DNA/RNA Synthesis

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Free Base

>  <CAS> (84)
154361-50-9

>  <URL> (84)
http://www.selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
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Free Base

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141430-65-1

>  <URL> (85)
http://www.selleckchem.com/products/ABT-751.html

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EGFR, HER2

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537705-08-1

>  <URL> (86)
http://www.selleckchem.com/products/CP-724714.html

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N/A

>  <Target> (87)
PI3K

>  <Form> (87)
Free Base

>  <CAS> (87)
663619-89-4

>  <URL> (87)
http://www.selleckchem.com/products/TGX-221.html

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Aurora Kinase, VEGFR

>  <Form> (88)
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693228-63-6

>  <URL> (88)
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  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
 16 20  1  0  0  0  0
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  7 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (94)
110

>  <Formula> (94)
C21H25N7

>  <MolWeight> (94)
375.4701

>  <Cat> (94)
S1181

>  <Name> (94)
ENMD-2076

>  <Synonyms> (94)
N/A 

>  <Target> (94)
Flt, Aurora Kinase, VEGFR

>  <Form> (94)
Tartaric Acid 

>  <CAS> (94)
934353-76-1

>  <URL> (94)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (95)
111

>  <Formula> (95)
C35H46FN5O9S

>  <MolWeight> (95)
731.8312432

>  <Cat> (95)
S1183

>  <Name> (95)
Danoprevir (ITMN-191)

>  <Synonyms> (95)
RG7227, ITMN-191, RO5190591

>  <Target> (95)
Proteasome, HCV Protease

>  <Form> (95)
Free Base

>  <CAS> (95)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

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

$$$$
Ritonavir.cdx
csChFnd80/07302014132D

 50 53  0  0  0  0  0  0  0  0999 V2000
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 48 49  1  0  0  0  0
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M  END
>  <Mol_ID> (96)
112

>  <Formula> (96)
C37H48N6O5S2

>  <MolWeight> (96)
720.94422

>  <Cat> (96)
S1185

>  <Name> (96)
Ritonavir

>  <Synonyms> (96)
Norvir, Norvir Softgel

>  <Target> (96)
HIV Protease

>  <Form> (96)
Free Base

>  <CAS> (96)
155213-67-5

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

$$$$
Aprepitant.cdx
csChFnd80/07302014132D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (97)
116

>  <Formula> (97)
C23H21F7N4O3

>  <MolWeight> (97)
534.4266624

>  <Cat> (97)
S1189

>  <Name> (97)
Aprepitant (MK-0869)

>  <Synonyms> (97)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (97)
Substance P

>  <Form> (97)
Free Base

>  <CAS> (97)
170729-80-3

>  <URL> (97)
http://www.selleckchem.com/products/Aprepitant.html

$$$$
Fulvestrant.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (98)
118

>  <Formula> (98)
C32H47F5O3S

>  <MolWeight> (98)
606.770796

>  <Cat> (98)
S1191

>  <Name> (98)
Fulvestrant (Faslodex)

>  <Synonyms> (98)
N/A 

>  <Target> (98)
Estrogen/progestogen Receptor

>  <Form> (98)
Free Base

>  <CAS> (98)
129453-61-8

>  <URL> (98)
http://www.selleckchem.com/products/Fulvestrant.html

$$$$
Raltitrexed.cdx
csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (99)
119

>  <Formula> (99)
C21H22N4O6S

>  <MolWeight> (99)
458.48758

>  <Cat> (99)
S1192

>  <Name> (99)
Raltitrexed (Tomudex)

>  <Synonyms> (99)
N/A 

>  <Target> (99)
DNA/RNA Synthesis

>  <Form> (99)
Free Base

>  <CAS> (99)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (100)
120

>  <Formula> (100)
C24H26N4O4

>  <MolWeight> (100)
434.48764

>  <Cat> (100)
S1194

>  <Name> (100)
CUDC-101

>  <Synonyms> (100)
N/A

>  <Target> (100)
HDAC, EGFR, HER2

>  <Form> (100)
Free Base

>  <CAS> (100)
1012054-59-9

>  <URL> (100)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Exemestane.cdx
csChFnd80/07302014132D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  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
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  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
  1 20  2  0  0  0  0
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  6 22  2  0  0  0  0
 17 23  1  6  0  0  0
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  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (101)
121

>  <Formula> (101)
C20H24O2

>  <MolWeight> (101)
296.40336

>  <Cat> (101)
S1196

>  <Name> (101)
Exemestane

>  <Synonyms> (101)
Aromasin

>  <Target> (101)
Aromatase

>  <Form> (101)
Free Base

>  <CAS> (101)
107868-30-4

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

$$$$
Cladribine.cdx
csChFnd80/07302014132D

 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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    0.0000    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0382    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0281    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    1.2147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6737    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (102)
122

>  <Formula> (102)
C10H12ClN5O3

>  <MolWeight> (102)
285.68698

>  <Cat> (102)
S1199

>  <Name> (102)
Cladribine

>  <Synonyms> (102)
Leustatin

>  <Target> (102)
DNA/RNA Synthesis

>  <Form> (102)
Free Base

>  <CAS> (102)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/07302014132D

 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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    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
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  4  8  1  6  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (103)
123

>  <Formula> (103)
C8H12N4O4

>  <MolWeight> (103)
228.20528

>  <Cat> (103)
S1200

>  <Name> (103)
Decitabine

>  <Synonyms> (103)
Dacogen

>  <Target> (103)
DNA/RNA Synthesis

>  <Form> (103)
Free Base

>  <CAS> (103)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/07302014132D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  2  0  0  0  0
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 10  5  1  0  0  0  0
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 27 22  1  0  0  0  0
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 28 31  1  0  0  0  0
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 17 19  1  1  0  0  0
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M  END
>  <Mol_ID> (104)
124

>  <Formula> (104)
C27H30F6N2O2

>  <MolWeight> (104)
528.5297192

>  <Cat> (104)
S1202

>  <Name> (104)
Dutasteride

>  <Synonyms> (104)
Avodart

>  <Target> (104)
5-alpha Reductase

>  <Form> (104)
Free Base

>  <CAS> (104)
164656-23-9

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

$$$$
AV-951.cdx
csChFnd80/07302014132D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (105)
125

>  <Formula> (105)
C22H19ClN4O5

>  <MolWeight> (105)
454.86306

>  <Cat> (105)
S1207

>  <Name> (105)
Tivozanib (AV-951)

>  <Synonyms> (105)
N/A 

>  <Target> (105)
VEGFR, c-Kit, PDGFR

>  <Form> (105)
Free Base

>  <CAS> (105)
475108-18-0

>  <URL> (105)
http://www.selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/07302014132D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  1  1  0  0  0
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 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (106)
126

>  <Formula> (106)
C27H30ClNO11

>  <MolWeight> (106)
579.9802

>  <Cat> (106)
S1208

>  <Name> (106)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (106)
N/A 

>  <Target> (106)
Topoisomerase

>  <Form> (106)
Hydrochloride

>  <CAS> (106)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/07302014132D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   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    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (107)
127

>  <Formula> (107)
C4H3FN2O2

>  <MolWeight> (107)
130.0772232

>  <Cat> (107)
S1209

>  <Name> (107)
Adrucil (Fluorouracil)

>  <Synonyms> (107)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (107)
DNA/RNA Synthesis

>  <Form> (107)
Free Base

>  <CAS> (107)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/07302014132D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (108)
128

>  <Formula> (108)
C20H22N8O5

>  <MolWeight> (108)
454.43928

>  <Cat> (108)
S1210

>  <Name> (108)
Abitrexate (Methotrexate)

>  <Synonyms> (108)
Methotrexate, Rheumatrex, Trexall

>  <Target> (108)
DHFR

>  <Form> (108)
Free Base

>  <CAS> (108)
21672

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/07302014132D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (109)
129

>  <Formula> (109)
C16H22Cl3N3O2

>  <MolWeight> (109)
394.72378

>  <Cat> (109)
S1212

>  <Name> (109)
Bendamustine HCL 

>  <Synonyms> (109)
Ribomustin, Treanda, SDX-105

>  <Target> (109)
DNA/RNA Synthesis

>  <Form> (109)
Hydrochloride

>  <CAS> (109)
3543-75-7

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

$$$$
Arranon (Nelarabine).cdx
csChFnd80/07302014132D

 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
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    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
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 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (110)
130

>  <Formula> (110)
C11H15N5O5

>  <MolWeight> (110)
297.2673

>  <Cat> (110)
S1213

>  <Name> (110)
Nelarabine (Arranon)

>  <Synonyms> (110)
Arranon

>  <Target> (110)
DNA/RNA Synthesis 

>  <Form> (110)
Free Base

>  <CAS> (110)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/07302014132D

 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    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (111)
131

>  <Formula> (111)
C10H11ClFN5O3

>  <MolWeight> (111)
303.6774432

>  <Cat> (111)
S1218

>  <Name> (111)
Clofarabine

>  <Synonyms> (111)
Clolar, Evoltra

>  <Target> (111)
DNA/RNA Synthesis

>  <Form> (111)
Free Base

>  <CAS> (111)
123318-82-1

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

$$$$
OSI-930.cdx
csChFnd80/07302014132D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6585    5.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6953    6.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0221    6.3881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052    8.1839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    7.7527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (112)
132

>  <Formula> (112)
C22H16F3N3O2S

>  <MolWeight> (112)
443.4415496

>  <Cat> (112)
S1220

>  <Name> (112)
OSI-930

>  <Synonyms> (112)
N/A

>  <Target> (112)
c-Kit, VEGFR

>  <Form> (112)
Free Base

>  <CAS> (112)
728033-96-3

>  <URL> (112)
http://www.selleckchem.com/products/OSI-930.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/07302014132D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 10 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (113)
133

>  <Formula> (113)
C11H17ClN4O4

>  <MolWeight> (113)
304.73008

>  <Cat> (113)
S1222

>  <Name> (113)
Dexrazoxane Hydrochloride

>  <Synonyms> (113)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (113)
Others

>  <Form> (113)
Hydrochloride

>  <CAS> (113)
149003-01-0

>  <URL> (113)
http://www.selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/07302014132D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    3.6373    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5439    8.9932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5540    9.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
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 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
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 36 31  1  0  0  0  0
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 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (114)
134

>  <Formula> (114)
C27H30ClNO11

>  <MolWeight> (114)
579.9802

>  <Cat> (114)
S1223

>  <Name> (114)
Epirubicin Hydrochloride

>  <Synonyms> (114)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (114)
Topoisomerase 

>  <Form> (114)
Hydrochloride

>  <CAS> (114)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (115)
135

>  <Formula> (115)
C29H32O13

>  <MolWeight> (115)
588.55658

>  <Cat> (115)
S1225

>  <Name> (115)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (115)
Vepesid 

>  <Target> (115)
Topoisomerase

>  <Form> (115)
Free Base

>  <CAS> (115)
33419-42-0

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

$$$$
KU-0063794.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (116)
136

>  <Formula> (116)
C25H31N5O4

>  <MolWeight> (116)
465.54474

>  <Cat> (116)
S1226

>  <Name> (116)
Ku-0063794

>  <Synonyms> (116)
N/A

>  <Target> (116)
mTOR 

>  <Form> (116)
Free Base

>  <CAS> (116)
938440-64-3

>  <URL> (116)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (117)
137

>  <Formula> (117)
C28H28ClNO4S

>  <MolWeight> (117)
510.04422

>  <Cat> (117)
S1227

>  <Name> (117)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (117)
Raloxifene Hydrochloride, keoxifene

>  <Target> (117)
Estrogen/progestogen Receptor

>  <Form> (117)
Hydrochloride

>  <CAS> (117)
82640-04-8

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/07302014132D

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   11.9905    4.6985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5599    3.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    5.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    5.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9457    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (118)
138

>  <Formula> (118)
C10H13FN5O7P

>  <MolWeight> (118)
365.2116842

>  <Cat> (118)
S1229

>  <Name> (118)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (118)
N/A 

>  <Target> (118)
DNA/RNA Synthesis

>  <Form> (118)
Phosphate

>  <CAS> (118)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/07302014132D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 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> (119)
139

>  <Formula> (119)
C23H24ClN3O5

>  <MolWeight> (119)
457.90676

>  <Cat> (119)
S1231

>  <Name> (119)
Topotecan HCl

>  <Synonyms> (119)
Hycamtin, NSC 609699

>  <Target> (119)
Topoisomerase 

>  <Form> (119)
Hydrochloride

>  <CAS> (119)
119413-54-6

>  <URL> (119)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/07302014132D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (120)
140

>  <Formula> (120)
C19H26O3

>  <MolWeight> (120)
302.40794

>  <Cat> (120)
S1233

>  <Name> (120)
2-Methoxyestradiol

>  <Synonyms> (120)
2-ME2

>  <Target> (120)
HIF

>  <Form> (120)
Free Base

>  <CAS> (120)
362-07-2

>  <URL> (120)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/07302014132D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  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
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (121)
142

>  <Formula> (121)
C6H6N6O2

>  <MolWeight> (121)
194.15084

>  <Cat> (121)
S1237

>  <Name> (121)
Temozolomide

>  <Synonyms> (121)
Methazolastone, Temodar, Temodal

>  <Target> (121)
DNA/RNA Synthesis

>  <Form> (121)
Free Base

>  <CAS> (121)
85622-93-1

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

$$$$
Agomelatine.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 N   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
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    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
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    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
  5  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
 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
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (122)
143

>  <Formula> (122)
C15H17NO2

>  <MolWeight> (122)
243.30098

>  <Cat> (122)
S1243

>  <Name> (122)
Agomelatine

>  <Synonyms> (122)
Valdoxan, Melitor, Thymanax

>  <Target> (122)
5-HT Receptor

>  <Form> (122)
Free Base

>  <CAS> (122)
138112-76-2

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

$$$$
MP-470.cdx
csChFnd80/07302014132D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.4326   11.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    8.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    8.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    9.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   11.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   11.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720    7.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    6.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372    4.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740    5.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414    7.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683    3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    2.4928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    3.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8288    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2614    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5676    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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c-Met, c-Kit, PDGFR, Flt, c-RET

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850879-09-3

>  <URL> (123)
http://www.selleckchem.com/products/MP-470.html

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csChFnd80/07302014132D

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Leflunomide

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Arava

>  <Target> (124)
Dehydrogenase

>  <Form> (124)
Free Base

>  <CAS> (124)
75706-12-6

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

$$$$
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csChFnd80/07302014132D

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>  <Mol_ID> (125)
146

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C15H12F2N6O3S

>  <MolWeight> (125)
394.3559864

>  <Cat> (125)
S1249

>  <Name> (125)
JNJ-7706621

>  <Synonyms> (125)
N/A 

>  <Target> (125)
CDK, Aurora Kinase

>  <Form> (125)
Free Base

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443797-96-4

>  <URL> (125)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
nepafenac.cdx
csChFnd80/07302014132D

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149

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C15H14N2O2

>  <MolWeight> (126)
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S1255

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Nepafenac

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Nevanac

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COX

>  <Form> (126)
Free Base

>  <CAS> (126)
78281-72-8

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

$$$$
Posaconazole.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (127)
150

>  <Formula> (127)
C37H42F2N8O4

>  <MolWeight> (127)
700.7773864

>  <Cat> (127)
S1257

>  <Name> (127)
Posaconazole

>  <Synonyms> (127)
SCH56592

>  <Target> (127)
P450 (e.g. CYP17)

>  <Form> (127)
Free Base

>  <CAS> (127)
171228-49-2

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

$$$$
prasugrel.cdx
csChFnd80/07302014132D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (128)
151

>  <Formula> (128)
C20H20FNO3S

>  <MolWeight> (128)
373.4411032

>  <Cat> (128)
S1258

>  <Name> (128)
Prasugrel (Effient)

>  <Synonyms> (128)
Effient, Efient, Prasita

>  <Target> (128)
P2 Receptor

>  <Form> (128)
Free Base

>  <CAS> (128)
150322-43-3

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

$$$$
Ramelteon.cdx
csChFnd80/07302014132D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
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M  END
>  <Mol_ID> (129)
152

>  <Formula> (129)
C16H21NO2

>  <MolWeight> (129)
259.34344

>  <Cat> (129)
S1259

>  <Name> (129)
Ramelteon

>  <Synonyms> (129)
TAK-375

>  <Target> (129)
MT Receptor

>  <Form> (129)
Free Base

>  <CAS> (129)
196597-26-9

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

$$$$
s4261.cdx
csChFnd80/07302014132D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (130)
153

>  <Formula> (130)
C18H18ClMnN2O4

>  <MolWeight> (130)
416.737569

>  <Cat> (130)
S4261

>  <Name> (130)
EUK 134

>  <Synonyms> (130)
N/A

>  <Target> (130)
Beta Amyloid

>  <Form> (130)
Complex

>  <CAS> (130)
81065-76-1

>  <URL> (130)
http://www.selleckchem.com/products/euk-134.html

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/07302014132D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (131)
154

>  <Formula> (131)
C22H23ClF3N

>  <MolWeight> (131)
393.8729296

>  <Cat> (131)
S1260

>  <Name> (131)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Synonyms> (131)
Mimpara, Sensipar

>  <Target> (131)
CaSR

>  <Form> (131)
Hydrochloride

>  <CAS> (131)
364782-34-3

>  <URL> (131)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

$$$$
Celecoxib.cdx
csChFnd80/07302014132D

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Celecoxib

>  <Synonyms> (132)
Celebrex, Celebra 

>  <Target> (132)
COX

>  <Form> (132)
Free Base

>  <CAS> (132)
169590-42-5

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

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BMS-708163.cdx
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156

>  <Formula> (133)
C20H17ClF4N4O4S

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S1262

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BMS-708163 (Avagacestat)

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N/A 

>  <Target> (133)
Gamma-secretase

>  <Form> (133)
Free Base

>  <CAS> (133)
1146699-66-2

>  <URL> (133)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
PD173074.cdx
csChFnd80/07302014132D

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157

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C28H41N7O3

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523.67024

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S1264

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PD173074

>  <Synonyms> (134)
N/A

>  <Target> (134)
FGFR, VEGFR

>  <Form> (134)
Free Base

>  <CAS> (134)
219580-11-7

>  <URL> (134)
http://www.selleckchem.com/products/PD-173074.html

$$$$
PLX-4032.cdx
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>  <Mol_ID> (135)
159

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C23H18ClF2N3O3S

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S1267

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

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RO5185426

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Raf 

>  <Form> (135)
Free Base

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

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

$$$$
Adapalene.cdx
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    2.2024    6.2903    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
    0.0000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
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 22 30  1  0  0  0  0
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 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (136)
160

>  <Formula> (136)
C28H28O3

>  <MolWeight> (136)
412.52012

>  <Cat> (136)
S1276

>  <Name> (136)
Adapalene

>  <Synonyms> (136)
Differin

>  <Target> (136)
Retinoid Receptor

>  <Form> (136)
Free Base

>  <CAS> (136)
106685-40-9

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

$$$$
Altretamine.cdx
csChFnd80/07302014132D

 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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    3.6415    5.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (137)
161

>  <Formula> (137)
C9H18N6

>  <MolWeight> (137)
210.27942

>  <Cat> (137)
S1278

>  <Name> (137)
Altretamine (Hexalen)

>  <Synonyms> (137)
Hexalen

>  <Target> (137)
DNA alkylator

>  <Form> (137)
Free Base

>  <CAS> (137)
645-05-6

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

$$$$
Amisulpride.cdx
csChFnd80/07302014132D

 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
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    0.0000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3214    5.5371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1728    3.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1290    4.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  3  6  1  0  0  0  0
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  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 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
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 15 20  1  0  0  0  0
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 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (138)
162

>  <Formula> (138)
C17H27N3O4S

>  <MolWeight> (138)
369.47898

>  <Cat> (138)
S1280

>  <Name> (138)
Amisulpride

>  <Synonyms> (138)
Solian

>  <Target> (138)
Dopamine Receptor

>  <Form> (138)
Free Base

>  <CAS> (138)
71675-85-9

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

$$$$
Aniracetam.cdx
csChFnd80/07302014132D

 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
    3.3241    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    2.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  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
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  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  8  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (139)
163

>  <Formula> (139)
C12H13NO3

>  <MolWeight> (139)
219.23652

>  <Cat> (139)
S1281

>  <Name> (139)
Aniracetam

>  <Synonyms> (139)
Draganon, Sarpul, Ampamet

>  <Target> (139)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (139)
Free Base

>  <CAS> (139)
72432-10-1

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

$$$$
Asenapine maleate.cdx
csChFnd80/07302014132D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7046    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    5.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5726    5.8046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4858    6.9310    0.0000 C   0  0  0  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
    1.7146    9.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.7871    6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3880    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    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  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  1  1  0  0  0  0
  1  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  2  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
  3 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
  3 19  1  1  0  0  0
  4 20  1  6  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (140)
164

>  <Formula> (140)
C21H20ClNO5

>  <MolWeight> (140)
401.8402

>  <Cat> (140)
S1283

>  <Name> (140)
Asenapine maleate

>  <Synonyms> (140)
Saphris

>  <Target> (140)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (140)
Maleate

>  <CAS> (140)
65576-45-6, 135883-08-8 (Maleic acid)

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

$$$$
Benazepril hydrochloride.cdx
csChFnd80/07302014132D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.2370    3.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6756    6.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    7.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0078    8.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1410    6.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4951    5.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (141)
165

>  <Formula> (141)
C24H29ClN2O5

>  <MolWeight> (141)
460.95046

>  <Cat> (141)
S1284

>  <Name> (141)
Benazepril hydrochloride

>  <Synonyms> (141)
Lotensin

>  <Target> (141)
RAAS

>  <Form> (141)
Hydrochloride

>  <CAS> (141)
86541-74-4

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

$$$$
Budesonide.cdx
csChFnd80/07302014132D

 35 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
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 10  5  1  0  0  0  0
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 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (142)
166

>  <Formula> (142)
C25H34O6

>  <MolWeight> (142)
430.53386

>  <Cat> (142)
S1286

>  <Name> (142)
Budesonide

>  <Synonyms> (142)
N/A

>  <Target> (142)
Glucocorticoid Receptor

>  <Form> (142)
Free Base

>  <CAS> (142)
51333-22-3

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

$$$$
Bumetanide.cdx
csChFnd80/07302014132D

 25 26  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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  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 15  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (143)
167

>  <Formula> (143)
C17H20N2O5S

>  <MolWeight> (143)
364.4161

>  <Cat> (143)
S1287

>  <Name> (143)
Bumetanide

>  <Synonyms> (143)
Bumex

>  <Target> (143)
Others

>  <Form> (143)
Free Base

>  <CAS> (143)
28395-03-1

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

$$$$
Celastrol.cdx
csChFnd80/07302014132D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (144)
169

>  <Formula> (144)
C29H38O4

>  <MolWeight> (144)
450.60962

>  <Cat> (144)
S1290

>  <Name> (144)
Celastrol

>  <Synonyms> (144)
N/A

>  <Target> (144)
Proteasome

>  <Form> (144)
Free Base

>  <CAS> (144)
34157-83-0

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

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/07302014132D

 29 29  0  0  0  0  0  0  0  0999 V2000
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  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
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  9 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20  9  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (145)
170

>  <Formula> (145)
C21H27Cl3N2O3

>  <MolWeight> (145)
461.80968

>  <Cat> (145)
S1291

>  <Name> (145)
Cetirizine Dihydrochloride

>  <Synonyms> (145)
Zyrtec, Reactine

>  <Target> (145)
Histamine Receptor

>  <Form> (145)
Dihydrochloride

>  <CAS> (145)
83881-52-1

>  <URL> (145)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

$$$$
Cilnidipine.cdx
csChFnd80/07302014132D

 36 38  0  0  0  0  0  0  0  0999 V2000
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   12.0949    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   15.7154    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3485    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9236    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  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
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (146)
171

>  <Formula> (146)
C27H28N2O7

>  <MolWeight> (146)
492.52042

>  <Cat> (146)
S1293

>  <Name> (146)
Cilnidipine

>  <Synonyms> (146)
FRC 8653 

>  <Target> (146)
Calcium Channel

>  <Form> (146)
Free Base

>  <CAS> (146)
132203-70-4

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

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/07302014132D

 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
    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
    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
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  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
    8.4702    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> (147)
172

>  <Formula> (147)
C18H20O2

>  <MolWeight> (147)
268.3502

>  <Cat> (147)
S1859

>  <Name> (147)
Diethylstilbestrol

>  <Synonyms> (147)
Stilbestrol

>  <Target> (147)
Estrogen/progestogen Receptor

>  <Form> (147)
Free Base

>  <CAS> (147)
56-53-1

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

$$$$
Diltiazem HCl.cdx
csChFnd80/07302014132D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0318    7.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    7.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    5.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    4.7367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9591    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7477    5.9981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351    7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    3.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9177   10.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232    9.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666    5.8932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29  1  1  0  0  0  0
M  END
>  <Mol_ID> (148)
173

>  <Formula> (148)
C22H27ClN2O4S

>  <MolWeight> (148)
450.97878

>  <Cat> (148)
S1865

>  <Name> (148)
Diltiazem HCl

>  <Synonyms> (148)
RG 83606 HCl

>  <Target> (148)
Calcium Channel 

>  <Form> (148)
Hydrochloride

>  <CAS> (148)
33286-22-5 

>  <URL> (148)
http://www.selleckchem.com/products/Diltiazem-HCl(Tiazac).html

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/07302014132D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9843    4.0760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (149)
174

>  <Formula> (149)
C17H22ClNO

>  <MolWeight> (149)
291.81568

>  <Cat> (149)
S1866

>  <Name> (149)
Diphenhydramine HCl (Benadryl)

>  <Synonyms> (149)
Dimedrol

>  <Target> (149)
Histamine Receptor

>  <Form> (149)
Hydrochloride

>  <CAS> (149)
147-24-0 

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

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/07302014132D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    6.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    7.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    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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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (150)
175

>  <Formula> (150)
C21H24ClNO

>  <MolWeight> (150)
341.87436

>  <Cat> (150)
S1869

>  <Name> (150)
Dapoxetine hydrochloride (Priligy)

>  <Synonyms> (150)
Priligy, LY-210448 hydrochloride

>  <Target> (150)
5-HT Receptor

>  <Form> (150)
Hydrochloride

>  <CAS> (150)
129938-20-1

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

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6075    3.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (151)
176

>  <Formula> (151)
C10H8Cl3N3O

>  <MolWeight> (151)
292.54902

>  <Cat> (151)
S3172

>  <Name> (151)
Anagrelide hydrochloride 

>  <Synonyms> (151)
N/A

>  <Target> (151)
PDE

>  <Form> (151)
Hydrochloride 

>  <CAS> (151)
58579-51-4

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

$$$$
Antipyrine.cdx
csChFnd80/07302014132D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.1449    1.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3190    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  7 12  2  0  0  0  0
  2  7  1  0  0  0  0
  5 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (152)
177

>  <Formula> (152)
C11H12N2O

>  <MolWeight> (152)
188.22578

>  <Cat> (152)
S3173

>  <Name> (152)
Antipyrine

>  <Synonyms> (152)
N/A 

>  <Target> (152)
COX

>  <Form> (152)
Free Base

>  <CAS> (152)
60-80-0

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

$$$$
Felodipine.cdx
csChFnd80/07302014132D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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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
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 10 24  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (153)
178

>  <Formula> (153)
C18H19Cl2NO4

>  <MolWeight> (153)
384.25376

>  <Cat> (153)
S1885

>  <Name> (153)
Felodipine (Plendil)

>  <Synonyms> (153)
Renedil, Feloday 

>  <Target> (153)
NULL

>  <Form> (153)
Free Base

>  <CAS> (153)
72509-76-3

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

$$$$
Deflazacort.cdx
csChFnd80/07302014132D

 36 40  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  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
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    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2778    8.9526    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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 17 12  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
  5 23  1  1  0  0  0
 14 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 33  2  0  0  0  0
 28 34  2  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (154)
179

>  <Formula> (154)
C25H31NO6

>  <MolWeight> (154)
441.51674

>  <Cat> (154)
S1888

>  <Name> (154)
Deflazacort (Calcort)

>  <Synonyms> (154)
Cortax, Decortil, Deflanil

>  <Target> (154)
Glucocorticoid Receptor

>  <Form> (154)
Free Base

>  <CAS> (154)
14484-47-0

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

$$$$
Nizatidine.cdx
csChFnd80/07302014132D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    1.3635    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    6.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    6.7948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5893    9.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7751    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (155)
180

>  <Formula> (155)
C12H21N5O2S2

>  <MolWeight> (155)
331.45744

>  <Cat> (155)
S1890

>  <Name> (155)
Nizatidine

>  <Synonyms> (155)
Axid

>  <Target> (155)
Histamine Receptor

>  <Form> (155)
Free Base

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

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

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/07302014132D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 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> (156)
181

>  <Formula> (156)
C18H28ClNO2

>  <MolWeight> (156)
325.87342

>  <Cat> (156)
S2041

>  <Name> (156)
Dyclonine hydrochloride

>  <Synonyms> (156)
N/A

>  <Target> (156)
Sodium Channel

>  <Form> (156)
Hydrochloride

>  <CAS> (156)
536-43-6

>  <URL> (156)
http://www.selleckchem.com/products/dyclonine-hydrochloride.html

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/07302014132D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.5647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (157)
182

>  <Formula> (157)
C10H14N2O4

>  <MolWeight> (157)
226.22916

>  <Cat> (157)
S1891

>  <Name> (157)
Carbidopa

>  <Synonyms> (157)
Lodosyn

>  <Target> (157)
Decarboxylase

>  <Form> (157)
Free Base

>  <CAS> (157)
28860-95-9

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

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/07302014132D

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0193    6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    7.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    7.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541    6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
  9 23  1  6  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
M  END
>  <Mol_ID> (158)
183

>  <Formula> (158)
C24H29N5O3

>  <MolWeight> (158)
435.51876

>  <Cat> (158)
S1894

>  <Name> (158)
Valsartan (Diovan)

>  <Synonyms> (158)
N/A 

>  <Target> (158)
RAAS

>  <Form> (158)
Free Base

>  <CAS> (158)
137862-53-4

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

$$$$

csChFnd80/07302014132D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6372    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (159)
184

>  <Formula> (159)
C24H40N8O4

>  <MolWeight> (159)
504.6256

>  <Cat> (159)
S1895

>  <Name> (159)
Dipyridamole (Persantine)

>  <Synonyms> (159)
Permole

>  <Target> (159)
PDE

>  <Form> (159)
Free Base

>  <CAS> (159)
58-32-2

>  <URL> (159)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/07302014132D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (160)
185

>  <Formula> (160)
CH4N2O2

>  <MolWeight> (160)
76.05466

>  <Cat> (160)
S1896

>  <Name> (160)
Hydroxyurea (Cytodrox)

>  <Synonyms> (160)
Hydrea, Biosupressin

>  <Target> (160)
DNA/RNA Synthesis

>  <Form> (160)
Free Base

>  <CAS> (160)
127-07-1

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

$$$$
IOSAT (potassium iodide).cdx
csChFnd80/07302014132D

  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (161)
186

>  <Formula> (161)
IK

>  <MolWeight> (161)
166.00277

>  <Cat> (161)
S1897

>  <Name> (161)
Potassium iodide

>  <Synonyms> (161)
N/A 

>  <Target> (161)
Others

>  <Form> (161)
Inorganic salt

>  <CAS> (161)
7681-11-0

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

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/07302014132D

 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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    4.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    6.0083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9646    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3664    6.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0833    7.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6618    8.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7978    6.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541    5.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    5.5548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6719    9.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6552    4.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    8.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    1.2688    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
 10 11  1  0  0  0  0
 10 12  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
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  1  0  0  0
 16 23  1  6  0  0  0
 10  9  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <Mol_ID> (162)
187

>  <Formula> (162)
C17H21ClN2O2

>  <MolWeight> (162)
320.81384

>  <Cat> (162)
S1898

>  <Name> (162)
Tropisetron HCl

>  <Synonyms> (162)
Navoban

>  <Target> (162)
5-HT Receptor

>  <Form> (162)
Hydrochloride

>  <CAS> (162)
105826-92-4 

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

$$$$
Nicotinamide.cdx
csChFnd80/07302014132D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (163)
188

>  <Formula> (163)
C6H6N2O

>  <MolWeight> (163)
122.12464

>  <Cat> (163)
S1899

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

>  <Synonyms> (163)
Niacinamide

>  <Target> (163)
Sirtuin

>  <Form> (163)
Free Base

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

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

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/07302014132D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (164)
190

>  <Formula> (164)
C14H10Cl2NNaO2

>  <MolWeight> (164)
318.13047

>  <Cat> (164)
S1903

>  <Name> (164)
Diclofenac Sodium

>  <Synonyms> (164)
GP 45840

>  <Target> (164)
COX

>  <Form> (164)
Sodium Salt 

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

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

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/07302014132D

 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> (165)
191

>  <Formula> (165)
C6H9N3O3

>  <MolWeight> (165)
171.15396

>  <Cat> (165)
S1907

>  <Name> (165)
Metronidazole (Flagyl)

>  <Synonyms> (165)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (165)
DNA/RNA Synthesis

>  <Form> (165)
Free Base

>  <CAS> (165)
443-48-1

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

$$$$
Flutamide .cdx
csChFnd80/07302014132D

 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> (166)
192

>  <Formula> (166)
C11H11F3N2O3

>  <MolWeight> (166)
276.2118496

>  <Cat> (166)
S1908

>  <Name> (166)
Flutamide (Eulexin)

>  <Synonyms> (166)
Flutamin, Drogenil 

>  <Target> (166)
P450

>  <Form> (166)
Free Base

>  <CAS> (166)
13311-84-7

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/07302014132D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (167)
193

>  <Formula> (167)
C24H25FNNaO4

>  <MolWeight> (167)
433.4477732

>  <Cat> (167)
S1909

>  <Name> (167)
Fluvastatin sodium (Lescol)

>  <Synonyms> (167)
Vastin

>  <Target> (167)
HMG-CoA Reductase

>  <Form> (167)
Sodium

>  <CAS> (167)
93957-55-2

>  <URL> (167)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/07302014132D

 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> (168)
194

>  <Formula> (168)
C10H11N3O3S

>  <MolWeight> (168)
253.27764

>  <Cat> (168)
S1915

>  <Name> (168)
Sulfamethoxazole

>  <Synonyms> (168)
Gantanol

>  <Target> (168)
Antifection

>  <Form> (168)
Free Base

>  <CAS> (168)
723-46-6

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

$$$$
HALDOL (haloperidol).cdx
csChFnd80/07302014132D

 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> (169)
197

>  <Formula> (169)
C21H23ClFNO2

>  <MolWeight> (169)
375.8642232

>  <Cat> (169)
S1920

>  <Name> (169)
Haloperidol (Haldol)

>  <Synonyms> (169)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (169)
Dopamine Receptor

>  <Form> (169)
Free Base

>  <CAS> (169)
52-86-8

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

$$$$
HEDULIN (phenindione).cdx
csChFnd80/07302014132D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (170)
198

>  <Formula> (170)
C15H10O2

>  <MolWeight> (170)
222.2387

>  <Cat> (170)
S1921

>  <Name> (170)
Phenindione (Rectadione)

>  <Synonyms> (170)
Dindevan, Rectadione

>  <Target> (170)
Vitamin

>  <Form> (170)
Free Base

>  <CAS> (170)
30655

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

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/07302014132D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (171)
199

>  <Formula> (171)
C21H27FO6

>  <MolWeight> (171)
394.4338832

>  <Cat> (171)
S1933

>  <Name> (171)
Triamcinolone (Aristocort)

>  <Synonyms> (171)
N/A

>  <Target> (171)
Glucocorticoid Receptor

>  <Form> (171)
Free Base

>  <CAS> (171)
124-94-7

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

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/07302014132D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   10.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630    8.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    9.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 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
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 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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 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (172)
200

>  <Formula> (172)
C30H24N4O8

>  <MolWeight> (172)
568.53356

>  <Cat> (172)
S3057

>  <Name> (172)
Azilsartan Medoxomil (TAK-491)

>  <Synonyms> (172)
N/A

>  <Target> (172)
RAAS

>  <Form> (172)
Free Base

>  <CAS> (172)
863031-21-4

>  <URL> (172)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Prucalopride.cdx
csChFnd80/07302014132D

 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> (173)
202

>  <Formula> (173)
C18H26ClN3O3

>  <MolWeight> (173)
367.87034

>  <Cat> (173)
S2875

>  <Name> (173)
Prucalopride

>  <Synonyms> (173)
N/A

>  <Target> (173)
5-HT Receptor

>  <Form> (173)
Free Base

>  <CAS> (173)
179474-81-8

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

$$$$
Cilostazol.cdx
csChFnd80/07302014132D

 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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   10.0450    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3361    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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> (174)
203

>  <Formula> (174)
C20H27N5O2

>  <MolWeight> (174)
369.46068

>  <Cat> (174)
S1294

>  <Name> (174)
Cilostazol

>  <Synonyms> (174)
Pletal

>  <Target> (174)
PDE

>  <Form> (174)
Free Base

>  <CAS> (174)
73963-72-1

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

$$$$
Epothilone A.cdx
csChFnd80/07302014132D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 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> (175)
204

>  <Formula> (175)
C26H39NO6S

>  <MolWeight> (175)
493.65596

>  <Cat> (175)
S1297

>  <Name> (175)
Epothilone A

>  <Synonyms> (175)
N/A

>  <Target> (175)
Microtubule Associated

>  <Form> (175)
Free Base

>  <CAS> (175)
152044-53-6

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

$$$$
Floxuridine.cdx
csChFnd80/07302014132D

 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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    8.3276    2.3871    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  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> (176)
205

>  <Formula> (176)
C9H11FN2O5

>  <MolWeight> (176)
246.1924432

>  <Cat> (176)
S1299

>  <Name> (176)
Floxuridine

>  <Synonyms> (176)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (176)
DNA/RNA Synthesis

>  <Form> (176)
Free Base

>  <CAS> (176)
50-91-9

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

$$$$
Ftorafur.cdx
csChFnd80/07302014132D

 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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    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
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  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> (177)
206

>  <Formula> (177)
C8H9FN2O3

>  <MolWeight> (177)
200.1670632

>  <Cat> (177)
S1300

>  <Name> (177)
Tegafur (FT-207, NSC 148958)

>  <Synonyms> (177)
N/A

>  <Target> (177)
DNA/RNA Synthesis

>  <Form> (177)
Free Base

>  <CAS> (177)
17902-23-7

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

$$$$
1.cdx
csChFnd80/07302014132D

 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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    6.3158    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
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 21 22  1  0  0  0  0
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 26 18  1  0  0  0  0
 20 27  1  0  0  0  0
 23 28  1  6  0  0  0
M  END
>  <Mol_ID> (178)
207

>  <Formula> (178)
C18H16F2N4O2S

>  <MolWeight> (178)
390.4070464

>  <Cat> (178)
S2156

>  <Name> (178)
LY2886721

>  <Synonyms> (178)
N/A 

>  <Target> (178)
BACE

>  <Form> (178)
Free Base

>  <CAS> (178)
1262036-50-9

>  <URL> (178)
http://www.selleckchem.com/products/LY-2886721.html

$$$$
Ifosfamide.cdx
csChFnd80/07302014132D

 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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    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  4 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (179)
208

>  <Formula> (179)
C7H15Cl2N2O2P

>  <MolWeight> (179)
261.085961

>  <Cat> (179)
S1302

>  <Name> (179)
Ifosfamide

>  <Synonyms> (179)
Mitoxana, Ifex

>  <Target> (179)
DNA/RNA Synthesis

>  <Form> (179)
Free Base

>  <CAS> (179)
3778-73-2

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

$$$$
Megestrol Acetate.cdx
csChFnd80/07302014132D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (180)
209

>  <Formula> (180)
C24H32O4

>  <MolWeight> (180)
384.50848

>  <Cat> (180)
S1304

>  <Name> (180)
Megestrol Acetate

>  <Synonyms> (180)
Megace, Megace ES

>  <Target> (180)
Androgen Receptor

>  <Form> (180)
Free Base

>  <CAS> (180)
595-33-5

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

$$$$
Mercaptopurine.cdx
csChFnd80/07302014132D

 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
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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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (181)
210

>  <Formula> (181)
C5H4N4S

>  <MolWeight> (181)
152.17706

>  <Cat> (181)
S1305

>  <Name> (181)
Mercaptopurine (6-MP)

>  <Synonyms> (181)
N/A

>  <Target> (181)
DNA/RNA Synthesis 

>  <Form> (181)
Free Base

>  <CAS> (181)
50-44-2

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

$$$$
Streptozocin.cdx
csChFnd80/07302014132D

 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
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  2  0  0  0  0
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M  END
>  <Mol_ID> (182)
211

>  <Formula> (182)
C8H15N3O7

>  <MolWeight> (182)
265.2206

>  <Cat> (182)
S1312

>  <Name> (182)
Streptozotocin (STZ)

>  <Synonyms> (182)
NSC-85998

>  <Target> (182)
DNA alkylator

>  <Form> (182)
Free Base

>  <CAS> (182)
18883-66-4

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

$$$$
ki16425.cdx
csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
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LPA Receptor

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Free Base

>  <CAS> (183)
355025-24-0 

>  <URL> (183)
http://www.selleckchem.com/products/Ki16425.html

$$$$
Dexamethasone.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (184)
215

>  <Formula> (184)
C22H29FO5

>  <MolWeight> (184)
392.4610632

>  <Cat> (184)
S1322

>  <Name> (184)
Dexamethasone

>  <Synonyms> (184)
Decadron

>  <Target> (184)
IL Receptor

>  <Form> (184)
Free Base

>  <CAS> (184)
18296

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (185)
216

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C24H29N5O8S

>  <MolWeight> (185)
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>  <Cat> (185)
S1324

>  <Name> (185)
Doxazosin mesylate

>  <Synonyms> (185)
Cardura, Carduran 

>  <Target> (185)
Adrenergic Receptor

>  <Form> (185)
Mesylate

>  <CAS> (185)
77883-43-3

>  <URL> (185)
http://www.selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Etodolac.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (186)
217

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C17H21NO3

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287.35354

>  <Cat> (186)
S1328

>  <Name> (186)
Etodolac (Lodine)

>  <Synonyms> (186)
Lodine, Lodine XL

>  <Target> (186)
COX
COX

>  <Form> (186)
Free Base

>  <CAS> (186)
41340-25-4

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

$$$$
Etomidate.cdx
csChFnd80/07302014132D

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218

>  <Formula> (187)
C14H16N2O2

>  <MolWeight> (187)
244.28904

>  <Cat> (187)
S1329

>  <Name> (187)
Etomidate

>  <Synonyms> (187)
Amidate

>  <Target> (187)
GABA Receptor

>  <Form> (187)
Free Base

>  <CAS> (187)
33125-97-2

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

$$$$
Fluconazole.cdx
csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0024    4.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4976    5.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5515    6.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4834    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 13  1  0  0  0  0
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M  END
>  <Mol_ID> (188)
219

>  <Formula> (188)
C13H12F2N6O

>  <MolWeight> (188)
306.2707864

>  <Cat> (188)
S1331

>  <Name> (188)
Fluconazole

>  <Synonyms> (188)
UK 49858

>  <Target> (188)
P450 (e.g. CYP17)

>  <Form> (188)
Free Base

>  <CAS> (188)
86386-73-4

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

$$$$
Flumazenil.cdx
csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (189)
220

>  <Formula> (189)
C15H14FN3O3

>  <MolWeight> (189)
303.2883632

>  <Cat> (189)
S1332

>  <Name> (189)
Flumazenil

>  <Synonyms> (189)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (189)
GABA Receptor

>  <Form> (189)
Free Base

>  <CAS> (189)
78755-81-4

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/07302014132D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
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 19 10  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (190)
221

>  <Formula> (190)
C17H19ClF3NO

>  <MolWeight> (190)
345.7870696

>  <Cat> (190)
S1333

>  <Name> (190)
Fluoxetine  HCl

>  <Synonyms> (190)
Prozac, Sarafem

>  <Target> (190)
5-HT Receptor

>  <Form> (190)
Hydrochloride

>  <CAS> (190)
56296-78-7

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

$$$$
Flupirtine maleate.cdx
csChFnd80/07302014132D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    0.7024    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> (191)
222

>  <Formula> (191)
C19H21FN4O6

>  <MolWeight> (191)
420.3916432

>  <Cat> (191)
S1334

>  <Name> (191)
Flupirtine maleate

>  <Synonyms> (191)
Katadolon

>  <Target> (191)
Antimetabolites

>  <Form> (191)
Maleate

>  <CAS> (191)
75507-68-5

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

$$$$
Gatifloxacin.cdx
csChFnd80/07302014132D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (192)
223

>  <Formula> (192)
C19H22FN3O4

>  <MolWeight> (192)
375.3940832

>  <Cat> (192)
S1340

>  <Name> (192)
Gatifloxacin

>  <Synonyms> (192)
AM-1155, CG5501, BMS-206584

>  <Target> (192)
Topoisomerase

>  <Form> (192)
Free Base

>  <CAS> (192)
112811-59-3

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

$$$$
Genistein.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (193)
224

>  <Formula> (193)
C15H10O5

>  <MolWeight> (193)
270.2369

>  <Cat> (193)
S1342

>  <Name> (193)
Genistein

>  <Synonyms> (193)
N/A

>  <Target> (193)
Topoisomerase
EGFR

>  <Form> (193)
Free Base

>  <CAS> (193)
446-72-0

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

$$$$
Ginkgolide B.cdx
csChFnd80/07302014132D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (194)
225

>  <Formula> (194)
C20H24O10

>  <MolWeight> (194)
424.39856

>  <Cat> (194)
S1343

>  <Name> (194)
Ginkgolide B

>  <Synonyms> (194)
BN 52021 

>  <Target> (194)
PAFR

>  <Form> (194)
Free Base

>  <CAS> (194)
15291-77-7

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

$$$$
Glimepiride.cdx
csChFnd80/07302014132D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (195)
226

>  <Formula> (195)
C24H34N4O5S

>  <MolWeight> (195)
490.61556

>  <Cat> (195)
S1344

>  <Name> (195)
Glimepiride

>  <Synonyms> (195)
Amaryl, Glista OD

>  <Target> (195)
DPP-4

>  <Form> (195)
Free Base

>  <CAS> (195)
93479-97-1

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

$$$$
TG100-115.cdx
csChFnd80/07302014132D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (196)
227

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C18H14N6O2

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S1352

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TG100-115

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N/A

>  <Target> (196)
PI3K

>  <Form> (196)
Free Base

>  <CAS> (196)
677297-51-7

>  <URL> (196)
http://www.selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (197)
228

>  <Formula> (197)
C16H14F3N3O2S

>  <MolWeight> (197)
369.3614696

>  <Cat> (197)
S1354

>  <Name> (197)
Lansoprazole

>  <Synonyms> (197)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (197)
Proton Pump

>  <Form> (197)
Free Base

>  <CAS> (197)
103577-45-3

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

$$$$
Levetiracetam.cdx
csChFnd80/07302014132D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  1 12  2  0  0  0  0
M  END
>  <Mol_ID> (198)
229

>  <Formula> (198)
C8H14N2O2

>  <MolWeight> (198)
170.20896

>  <Cat> (198)
S1356

>  <Name> (198)
Levetiracetam

>  <Synonyms> (198)
UCB-L059, SIB-S1

>  <Target> (198)
Calcium Channel

>  <Form> (198)
Free Base

>  <CAS> (198)
102767-28-2

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

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/07302014132D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (199)
230

>  <Formula> (199)
C22H23ClN2O2

>  <MolWeight> (199)
382.88322

>  <Cat> (199)
S1358

>  <Name> (199)
Loratadine

>  <Synonyms> (199)
Alavert, Claritin

>  <Target> (199)
Histamine Receptor

>  <Form> (199)
Free Base

>  <CAS> (199)
79794-75-5

>  <URL> (199)
http://www.selleckchem.com/products/Loratadine.html

$$$$
mgcd265.cdx
csChFnd80/07302014132D

 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
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M  END
>  <Mol_ID> (200)
231

>  <Formula> (200)
C26H20FN5O2S2

>  <MolWeight> (200)
517.5977032

>  <Cat> (200)
S1361

>  <Name> (200)
MGCD-265

>  <Synonyms> (200)
N/A

>  <Target> (200)
c-Met, VEGFR, Tie-2 

>  <Form> (200)
Free Base

>  <CAS> (200)
875337-44-3

>  <URL> (200)
http://www.selleckchem.com/products/MGCD-265.html

$$$$
ON-01910.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (201)
232

>  <Formula> (201)
C21H24NNaO8S

>  <MolWeight> (201)
473.47193

>  <Cat> (201)
S1362

>  <Name> (201)
Rigosertib (ON-01910)

>  <Synonyms> (201)
ON-01910

>  <Target> (201)
PLK

>  <Form> (201)
Sodium Salt

>  <CAS> (201)
1225497-78-8

>  <URL> (201)
http://www.selleckchem.com/products/ON-01910.html

$$$$
EpothiloneB.cdx
csChFnd80/07302014132D

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Patupilone (EPO906, Epothilone B)

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N/A 

>  <Target> (202)
Microtubule Associated

>  <Form> (202)
Free Base

>  <CAS> (202)
152044-54-7

>  <URL> (202)
http://www.selleckchem.com/products/Epothilone-B.html

$$$$
BMS707035.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (203)
236

>  <Formula> (203)
C17H19FN4O5S

>  <MolWeight> (203)
410.4199632

>  <Cat> (203)
S1366

>  <Name> (203)
BMS-707035

>  <Synonyms> (203)
N/A

>  <Target> (203)
Integrase

>  <Form> (203)
Free Base

>  <CAS> (203)
729607-74-3

>  <URL> (203)
http://www.selleckchem.com/products/BMS-707035.html

$$$$
Amonafide.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (204)
237

>  <Formula> (204)
C16H17N3O2

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283.32508

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S1367

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Amonafide

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AS1413, Xanafide, Quinamed

>  <Target> (204)
Topoisomerase

>  <Form> (204)
Free Base

>  <CAS> (204)
69408-81-7

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

$$$$
Acitretin.cdx
csChFnd80/07302014132D

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238

>  <Formula> (205)
C21H26O3

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326.42934

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S1368

>  <Name> (205)
Acitretin

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Etretin, RO 10-1670

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Retinoid Receptor

>  <Form> (205)
Free Base

>  <CAS> (205)
55079-83-9

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

$$$$
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M  END
>  <Mol_ID> (206)
239

>  <Formula> (206)
C21H26O2

>  <MolWeight> (206)
310.42994

>  <Cat> (206)
S1376

>  <Name> (206)
Gestodene

>  <Synonyms> (206)
N/A

>  <Target> (206)
Estrogen/progestogen Receptor

>  <Form> (206)
Free Base

>  <CAS> (206)
60282-87-3

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

$$$$
Drospirenone.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (207)
240

>  <Formula> (207)
C24H30O3

>  <MolWeight> (207)
366.4932

>  <Cat> (207)
S1377

>  <Name> (207)
Drospirenone

>  <Synonyms> (207)
Angeliq

>  <Target> (207)
Estrogen/progestogen Receptor

>  <Form> (207)
Free Base

>  <CAS> (207)
67392-87-4

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

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (208)
241

>  <Formula> (208)
C37H48N4O5

>  <MolWeight> (208)
628.80082

>  <Cat> (208)
S1380

>  <Name> (208)
Lopinavir (ABT-378)

>  <Synonyms> (208)
ABT-378

>  <Target> (208)
HIV Protease

>  <Form> (208)
Free Base

>  <CAS> (208)
192725-17-0

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

$$$$
Meropenem.cdx
csChFnd80/07302014132D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (209)
242

>  <Formula> (209)
C17H25N3O5S

>  <MolWeight> (209)
383.4625

>  <Cat> (209)
S1381

>  <Name> (209)
Meropenem

>  <Synonyms> (209)
SM 7338

>  <Target> (209)
Antifection

>  <Form> (209)
Free Base

>  <CAS> (209)
96036-03-2

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

$$$$
Mianserin hydrochloride.cdx
csChFnd80/07302014132D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (210)
243

>  <Formula> (210)
C18H21ClN2

>  <MolWeight> (210)
300.82574

>  <Cat> (210)
S1382

>  <Name> (210)
Mianserin HCl

>  <Synonyms> (210)
ORG GB-94 HCl

>  <Target> (210)
Histamine Receptor(HT receptor)

>  <Form> (210)
Hydrochloride

>  <CAS> (210)
21535-47-7

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/07302014132D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (211)
245

>  <Formula> (211)
C21H25N5O8S2

>  <MolWeight> (211)
539.5819

>  <Cat> (211)
S1386

>  <Name> (211)
Nafamostat mesylate

>  <Synonyms> (211)
Futhan, FUT-175

>  <Target> (211)
Proteasome

>  <Form> (211)
Dimesylate

>  <CAS> (211)
82956-11-4

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

$$$$
Naftopidil.cdx
csChFnd80/07302014132D

 31 32  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (212)
246

>  <Formula> (212)
C24H30Cl2N2O3

>  <MolWeight> (212)
465.4126

>  <Cat> (212)
S1387

>  <Name> (212)
Naftopidil Dihydrochloride

>  <Synonyms> (212)
Flivas, KT-611, Avishot 

>  <Target> (212)
Adrenergic Receptor

>  <Form> (212)
Dihydrochloride

>  <CAS> (212)
57149-08-3

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

$$$$
Omeprazole.cdx
csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (213)
247

>  <Formula> (213)
C17H19N3O3S

>  <MolWeight> (213)
345.41606

>  <Cat> (213)
S1389

>  <Name> (213)
Omeprazole (Prilosec)

>  <Synonyms> (213)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (213)
Proton Pump, ATPase

>  <Form> (213)
Free Base

>  <CAS> (213)
73590-58-6

>  <URL> (213)
http://www.selleckchem.com/products/Omeprazole.html

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/07302014132D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (214)
248

>  <Formula> (214)
C18H20ClN3O

>  <MolWeight> (214)
329.8239

>  <Cat> (214)
S1390

>  <Name> (214)
Ondansetron hydrochloride (Zofran)

>  <Synonyms> (214)
Ondemet, Emeset, Emetron

>  <Target> (214)
5-HT Receptor

>  <Form> (214)
Hydrochloride

>  <CAS> (214)
99614-01-4

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

$$$$
Pizotifen malate.cdx
csChFnd80/07302014132D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    8.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    6.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    6.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    7.8884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9805    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    4.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    4.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    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
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (215)
250

>  <Formula> (215)
C23H27NO5S

>  <MolWeight> (215)
429.52918

>  <Cat> (215)
S1394

>  <Name> (215)
Pizotifen malate

>  <Synonyms> (215)
BC-105

>  <Target> (215)
5-HT Receptor

>  <Form> (215)
Malate

>  <CAS> (215)
1201595

>  <URL> (215)
http://www.selleckchem.com/products/Pizotifen-malate.html

$$$$
resveratrol.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  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 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (216)
251

>  <Formula> (216)
C14H12O3

>  <MolWeight> (216)
228.24328

>  <Cat> (216)
S1396

>  <Name> (216)
Resveratrol

>  <Synonyms> (216)
N/A

>  <Target> (216)
Sirtuin

>  <Form> (216)
Free Base

>  <CAS> (216)
501-36-0

>  <URL> (216)
http://www.selleckchem.com/products/Resveratrol.html

$$$$
Rocuronium bromide.cdx
csChFnd80/07302014132D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  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
    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  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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    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
    9.6953    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2448    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4579    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8411    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4976    0.0000 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
    2.4249    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    7.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555    9.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    7.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5368    6.5177    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
 16 18  1  1  0  0  0
 17 19  1  1  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
  5 22  1  1  0  0  0
  1 23  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 28  1  0  0  0  0
 28 23  1  0  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 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 18  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (217)
252

>  <Formula> (217)
C32H53BrN2O4

>  <MolWeight> (217)
609.67822

>  <Cat> (217)
S1397

>  <Name> (217)
Rocuronium bromide

>  <Synonyms> (217)
Zemuron, Esmeron

>  <Target> (217)
AChR

>  <Form> (217)
Bromide

>  <CAS> (217)
119302-91-9

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

$$$$

csChFnd80/07302014132D

 43 43  0  0  0  0  0  0  0  0999 V2000
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    6.5694   -9.4628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (218)
253

>  <Formula> (218)
C23H34N5O14P

>  <MolWeight> (218)
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>  <Name> (218)
Tenofovir Disoproxil Fumarate

>  <Synonyms> (218)
Viread

>  <Target> (218)
Reverse Transcriptase

>  <Form> (218)
Fumarate

>  <CAS> (218)
202138-50-9

>  <URL> (218)
http://www.selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
Tenofovir(PMPA).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (219)
254

>  <Formula> (219)
C9H14N5O4P

>  <MolWeight> (219)
287.212321

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S1401

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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
csChFnd80/07302014132D

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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
csChFnd80/07302014132D

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>  <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
csChFnd80/07302014132D

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 18 32  1  1  0  0  0
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 23 34  1  1  0  0  0
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 35 37  2  0  0  0  0
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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
csChFnd80/07302014132D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 13 12  1  1  0  0  0
 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 13  1  0  0  0  0
 17 18  1  1  0  0  0
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 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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
csChFnd80/07302014132D

 24 26  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
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  2  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
 18 19  2  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
csChFnd80/07302014132D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 10 15  1  0  0  0  0
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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

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/07302014132D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (226)
262

>  <Formula> (226)
C16H18ClNO6S2

>  <MolWeight> (226)
419.90022

>  <Cat> (226)
S1415

>  <Name> (226)
Clopidogrel (Plavix)

>  <Synonyms> (226)
Iscover 

>  <Target> (226)
P2 Receptor

>  <Form> (226)
Sulfate

>  <CAS> (226)
120202-66-6

>  <URL> (226)
http://www.selleckchem.com/products/Clopidogrel-bisulfate.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/07302014132D

 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
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (227)
263

>  <Formula> (227)
C5H10ClNO3

>  <MolWeight> (227)
167.5908

>  <Cat> (227)
S2553

>  <Name> (227)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (227)
Levulan, ALA

>  <Target> (227)
Others

>  <Form> (227)
Hydrochloride

>  <CAS> (227)
1297222

>  <URL> (227)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/07302014132D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 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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 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
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 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
csChFnd80/07302014132D

 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
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    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
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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
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   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5402    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (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
csChFnd80/07302014132D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0  0  0  0
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 17  9  1  0  0  0  0
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 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
csChFnd80/07302014132D

 46 48  0  0  0  0  0  0  0  0999 V2000
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    6.4792    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    4.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (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

$$$$

csChFnd80/07302014132D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6498   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -6.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -9.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450   -7.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -5.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2213   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6539   -3.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0233   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7171   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374   -6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -7.2287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -6.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -8.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -5.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9770   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1894   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6143   -7.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -9.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -5.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (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
csChFnd80/07302014132D

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.8404   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    8.4457    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2998    8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073   10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   11.2799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   11.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920    8.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034   10.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245   12.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   12.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6521   11.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   11.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    8.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    7.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    6.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    4.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    2.3091    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8964    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.4832    9.0707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  2  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <Mol_ID> (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
csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    4.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    6.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (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
csChFnd80/07302014132D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    6.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (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
csChFnd80/07302014132D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  7 10  1  0  0  0  0
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 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (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
csChFnd80/07302014132D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2281    8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
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 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
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (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
csChFnd80/07302014132D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6720    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (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
csChFnd80/07302014132D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    6.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4403    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.9878    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  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (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
csChFnd80/07302014132D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/07302014132D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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>  <Mol_ID> (241)
280

>  <Formula> (241)
C30H33ClN4O2

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517.06162

>  <Cat> (241)
S1452

>  <Name> (241)
Ispinesib (SB-715992)

>  <Synonyms> (241)
N/A 

>  <Target> (241)
Kinesin

>  <Form> (241)
Free Base

>  <CAS> (241)
336113-53-2

>  <URL> (241)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
Tipifarnib.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (242)
281

>  <Formula> (242)
C27H22Cl2N4O

>  <MolWeight> (242)
489.39578

>  <Cat> (242)
S1453

>  <Name> (242)
Tipifarnib (Zarnestra)

>  <Synonyms> (242)
R115777

>  <Target> (242)
Farnesyltransferase, Ras

>  <Form> (242)
Free Base

>  <CAS> (242)
192185-72-1

>  <URL> (242)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

$$$$
PHA-6806320.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (243)
282

>  <Formula> (243)
C28H35N7O2

>  <MolWeight> (243)
501.6232

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S1454

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PHA-680632

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N/A

>  <Target> (243)
Aurora Kinase

>  <Form> (243)
Free Base

>  <CAS> (243)
398493-79-3

>  <URL> (243)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
untitled.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (244)
284

>  <Formula> (244)
C19H16N6O4S

>  <MolWeight> (244)
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S1456

>  <Name> (244)
Zibotentan (ZD4054)

>  <Synonyms> (244)
N/A

>  <Target> (244)
ETA Receptor

>  <Form> (244)
Free Base

>  <CAS> (244)
186497-07-4

>  <URL> (244)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

$$$$
sp600125.cdx
csChFnd80/07302014132D

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JNK

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129-56-6

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

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FG-4592.cdx
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C19H16N2O5

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Roxadustat (FG-4592)

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N/A 

>  <Target> (246)
HIF

>  <Form> (246)
Free Base

>  <CAS> (246)
808118-40-3

>  <URL> (246)
http://www.selleckchem.com/products/fg-4592.html

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Calcitriol .cdx
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288

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C27H44O3

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S1466

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Calcitriol (Rocaltrol)

>  <Synonyms> (247)
Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol 

>  <Target> (247)
Others

>  <Form> (247)
Free Base

>  <CAS> (247)
32222-06-3

>  <URL> (247)
http://www.selleckchem.com/products/Calcitriol-(Rocaltrol).html

$$$$
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289

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C28H44O2

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Doxercalciferol (Hectorol)

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Hectorol

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Vitamin

>  <Form> (248)
Free Base

>  <CAS> (248)
54573-75-0

>  <URL> (248)
http://www.selleckchem.com/products/Doxercalciferol(Hectorol).html

$$$$
Alfacalcidol.cdx
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M  END
>  <Mol_ID> (249)
290

>  <Formula> (249)
C27H44O2

>  <MolWeight> (249)
400.63706

>  <Cat> (249)
S1468

>  <Name> (249)
Alfacalcidol

>  <Synonyms> (249)
Alpha D3, Etalpha

>  <Target> (249)
Vitamin

>  <Form> (249)
Free Base

>  <CAS> (249)
41294-56-8

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

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (250)
291

>  <Formula> (250)
C21H25ClFN3O4

>  <MolWeight> (250)
437.8923032

>  <Cat> (250)
S1465

>  <Name> (250)
Moxifloxacin hydrochloride

>  <Synonyms> (250)
Avelox, Avalox

>  <Target> (250)
Topoisomerase

>  <Form> (250)
Hydrochloride

>  <CAS> (250)
186826-86-8

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

$$$$
TSU-68 (SU6668).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (251)
293

>  <Formula> (251)
C18H18N2O3

>  <MolWeight> (251)
310.34712

>  <Cat> (251)
S1470

>  <Name> (251)
Orantinib (TSU-68, SU6668)

>  <Synonyms> (251)
NSC 702827

>  <Target> (251)
VEGFR, PDGFR , FGFR 

>  <Form> (251)
Free Base

>  <CAS> (251)
252916-29-3

>  <URL> (251)
http://www.selleckchem.com/products/TSU-68(SU6668).html

$$$$
FCE28073.cdx
csChFnd80/07302014132D

 27 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (252)
294

>  <Formula> (252)
C18H23FN2O5S

>  <MolWeight> (252)
398.4490232

>  <Cat> (252)
S1472

>  <Name> (252)
Safinamide Mesylate (FCE28073)

>  <Synonyms> (252)
FCE-28073(R-isomer), PNU-151774E, NW-1015 

>  <Target> (252)
MAO

>  <Form> (252)
Mesylate

>  <CAS> (252)
202825-46-5

>  <URL> (252)
http://www.selleckchem.com/products/Safinamide-mesilate.html

$$$$
AS-703026.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (253)
296

>  <Formula> (253)
C15H15FIN3O3

>  <MolWeight> (253)
431.2007732

>  <Cat> (253)
S1475

>  <Name> (253)
Pimasertib (AS-703026)

>  <Synonyms> (253)
MSC1936369B, SAR 245509

>  <Target> (253)
MEK 

>  <Form> (253)
Free Base

>  <CAS> (253)
1236699-92-5

>  <URL> (253)
http://www.selleckchem.com/products/AS703026.html

$$$$
VX-222.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (254)
298

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C25H35NO4S

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>  <Name> (254)
Lomibuvir (VX-222, VCH-222)

>  <Synonyms> (254)
N/A

>  <Target> (254)
HCV Protease

>  <Form> (254)
Free Base

>  <CAS> (254)
1026785-55-6

>  <URL> (254)
http://www.selleckchem.com/products/VX-222.html

$$$$
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csChFnd80/07302014132D

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>  <Mol_ID> (255)
299

>  <Formula> (255)
C32H34Cl3F2N3O2

>  <MolWeight> (255)
636.9870664

>  <Cat> (255)
S1481

>  <Name> (255)
LY335979 (Zosuquidar trihydrochloride)

>  <Synonyms> (255)
RS-33295-198

>  <Target> (255)
P-gp

>  <Form> (255)
Trihydrochlorid

>  <CAS> (255)
167465-36-3

>  <URL> (255)
http://www.selleckchem.com/products/LY335979.html

$$$$
BMS-790052.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (256)
300

>  <Formula> (256)
C40H50N8O6

>  <MolWeight> (256)
738.875

>  <Cat> (256)
S1482

>  <Name> (256)
Daclatasvir (BMS-790052)

>  <Synonyms> (256)
N/A

>  <Target> (256)
HCV Protease

>  <Form> (256)
Free Base

>  <CAS> (256)
1009119-64-5

>  <URL> (256)
http://www.selleckchem.com/products/BMS-790052.html

$$$$
Iloperidone.cdx
csChFnd80/07302014132D

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301

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Fanapta, Zomaril 

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5-HT Receptor

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Free Base

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133454-47-4

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

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csChFnd80/07302014132D

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303

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C22H20N2O5S

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S1485

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HMN-214

>  <Synonyms> (258)
N/A

>  <Target> (258)
PLK 

>  <Form> (258)
Free Base

>  <CAS> (258)
173529-46-9 

>  <URL> (258)
http://www.selleckchem.com/products/HMN-214.html

$$$$
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csChFnd80/07302014132D

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304

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AEE788 (NVP-AEE788)

>  <Synonyms> (259)
N/A 

>  <Target> (259)
EGFR, Flt, VEGFR, HER2

>  <Form> (259)
Free Base

>  <CAS> (259)
497839-62-0

>  <URL> (259)
http://www.selleckchem.com/products/AEE788.html

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PHA-793887

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CDK

>  <Form> (260)
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>  <CAS> (260)
718630-59-2

>  <URL> (260)
http://www.selleckchem.com/products/PHA-793887.html

$$$$
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  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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
  1 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (261)
306

>  <Formula> (261)
C17H26ClN3O2S

>  <MolWeight> (261)
371.92524

>  <Cat> (261)
S1488

>  <Name> (261)
Naratriptan HCl

>  <Synonyms> (261)
Amerge, Naramig

>  <Target> (261)
5-HT Receptor

>  <Form> (261)
Hydrochloride

>  <CAS> (261)
143388-64-1

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

$$$$
AP24534.cdx
csChFnd80/07302014132D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    3.7564    9.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564   11.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4209    6.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1130    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
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 11 12  1  0  0  0  0
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 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
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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 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
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 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> (262)
308

>  <Formula> (262)
C29H27F3N6O

>  <MolWeight> (262)
532.5594896

>  <Cat> (262)
S1490

>  <Name> (262)
Ponatinib (AP24534)

>  <Synonyms> (262)
N/A 

>  <Target> (262)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (262)
Free Base

>  <CAS> (262)
943319-70-8

>  <URL> (262)
http://www.selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/07302014132D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0611    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306    3.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    6.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    1.5482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (263)
309

>  <Formula> (263)
C10H12FN5O4

>  <MolWeight> (263)
285.2317832

>  <Cat> (263)
S1491

>  <Name> (263)
Fludarabine (Fludara)

>  <Synonyms> (263)
F-ara-A, NSC 118218 

>  <Target> (263)
STAT, DNA/RNA Synthesis

>  <Form> (263)
Free Base

>  <CAS> (263)
21679-14-1

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

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/07302014132D

 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
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    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
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  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
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 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (264)
310

>  <Formula> (264)
C22H29FO5

>  <MolWeight> (264)
392.4610632

>  <Cat> (264)
S1500

>  <Name> (264)
Betamethasone (Celestone)

>  <Synonyms> (264)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (264)
Glucocorticoid Receptor

>  <Form> (264)
Free Base

>  <CAS> (264)
378-44-9

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

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/07302014132D

 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
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 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (265)
311

>  <Formula> (265)
C23H31NO7

>  <MolWeight> (265)
433.49474

>  <Cat> (265)
S1501

>  <Name> (265)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (265)
CellCept, RS 61443, TM-MMF

>  <Target> (265)
Dehydrogenase

>  <Form> (265)
Free Base

>  <CAS> (265)
128794-94-5

>  <URL> (265)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (266)
313

>  <Formula> (266)
C13H17N5O8S2

>  <MolWeight> (266)
435.43278

>  <Cat> (266)
S1505

>  <Name> (266)
Aztreonam (Azactam, Cayston)

>  <Synonyms> (266)
Monobactam, SQ 26776, Squibb 26776 

>  <Target> (266)
Antifection

>  <Form> (266)
Free Base

>  <CAS> (266)
78110-38-0

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

$$$$
CIALIS (tadalafil).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (267)
314

>  <Formula> (267)
C22H19N3O4

>  <MolWeight> (267)
389.40396

>  <Cat> (267)
S1512

>  <Name> (267)
Tadalafil (Cialis)

>  <Synonyms> (267)
IC 351

>  <Target> (267)
PDE

>  <Form> (267)
Free Base

>  <CAS> (267)
171596-29-5

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

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/07302014132D

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Cyclosporine (Neoral)

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Sandimmune, Gengraf, Restasis, Atopica, Sangcya 

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phosphatase

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Free Base

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79217-60-0

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HDAC

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Free Base

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929016-96-6

>  <URL> (269)
http://www.selleckchem.com/products/SB939.html

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>  <Name> (270)
Palomid 529

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P529

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mTOR

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Free Base

>  <CAS> (270)
914913-88-5

>  <URL> (270)
http://www.selleckchem.com/products/Palomid-529-P529.html

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844442-38-2

>  <URL> (271)
http://www.selleckchem.com/products/AT7519.html

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M  END
>  <Mol_ID> (272)
320

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C27H32N8O2

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MK-1775

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N/A 

>  <Target> (272)
Wee1

>  <Form> (272)
Free Base

>  <CAS> (272)
955365-80-7

>  <URL> (272)
http://www.selleckchem.com/products/MK-1775.html

$$$$
AC220.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (273)
321

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C29H32N6O4S

>  <MolWeight> (273)
560.66718

>  <Cat> (273)
S1526

>  <Name> (273)
Quizartinib (AC220)

>  <Synonyms> (273)
N/A 

>  <Target> (273)
Flt

>  <Form> (273)
Free Base

>  <CAS> (273)
950769-58-1

>  <URL> (273)
http://www.selleckchem.com/products/AC-220.html

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (274)
327

>  <Formula> (274)
C15H23ClN2O

>  <MolWeight> (274)
282.80892

>  <Cat> (274)
S3140

>  <Name> (274)
Milnacipran HCl

>  <Synonyms> (274)
N/A

>  <Target> (274)
5-HT Receptor

>  <Form> (274)
HCl

>  <CAS> (274)
101152-94-7

>  <URL> (274)
http://www.selleckchem.com/products/milnacipran-hydrochloride.html

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (275)
328

>  <Formula> (275)
C28H31BrN2O2

>  <MolWeight> (275)
507.46194

>  <Cat> (275)
S3144

>  <Name> (275)
Darifenacin HBr

>  <Synonyms> (275)
N/A 

>  <Target> (275)
AChR

>  <Form> (275)
HBr

>  <CAS> (275)
133099-07-7

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

$$$$
AZD7762.cdx
csChFnd80/07302014132D

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330

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AZD7762

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N/A

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Chk

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Free Base

>  <CAS> (276)
860352-01-8

>  <URL> (276)
http://www.selleckchem.com/products/AZD7762.html

$$$$
R406 free base.cdx
csChFnd80/07302014132D

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N/A

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Syk 

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Free Base

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841290-80-0

>  <URL> (277)
http://www.selleckchem.com/products/R406(free-base).html

$$$$
DMXAA.cdx
csChFnd80/07302014132D

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332

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C17H14O4

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VDA

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117570-53-3

>  <URL> (278)
http://www.selleckchem.com/products/DMXAA(ASA404).html

$$$$
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csChFnd80/07302014132D

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334

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C21H25ClO6

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408.8726

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S1548

>  <Name> (279)
Dapagliflozin

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BMS-512148

>  <Target> (279)
SGLT 

>  <Form> (279)
Free Base

>  <CAS> (279)
461432-26-8

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

$$$$
Pimobendan.cdx
csChFnd80/07302014132D

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335

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Pimobendan (Vetmedin)

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Acardi, pimobendane

>  <Target> (280)
PDE

>  <Form> (280)
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>  <CAS> (280)
74150-27-9

>  <URL> (280)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
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M  END
>  <Mol_ID> (281)
336

>  <Formula> (281)
C47H73NO17

>  <MolWeight> (281)
924.07902

>  <Cat> (281)
S1636

>  <Name> (281)
Amphotericin B

>  <Synonyms> (281)
N/A

>  <Target> (281)
Antifection

>  <Form> (281)
Free Base

>  <CAS> (281)
1397-89-3

>  <URL> (281)
http://www.selleckchem.com/products/Amphotericin-B(Abelcet).

$$$$
Azelastine hydrochloride.cdx
csChFnd80/07302014132D

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 10  5  1  0  0  0  0
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>  <Mol_ID> (282)
337

>  <Formula> (282)
C22H25Cl2N3O

>  <MolWeight> (282)
418.3594

>  <Cat> (282)
S2552

>  <Name> (282)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (282)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (282)
Histamine Receptor

>  <Form> (282)
Hydrochloride

>  <CAS> (282)
79307-93-0

>  <URL> (282)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
Clarithromycin.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (283)
338

>  <Formula> (283)
C38H69NO13

>  <MolWeight> (283)
747.95336

>  <Cat> (283)
S2555

>  <Name> (283)
Clarithromycin (Biaxin, Klacid)

>  <Synonyms> (283)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

>  <Target> (283)
P450

>  <Form> (283)
Free Base

>  <CAS> (283)
81103-11-9

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

$$$$
AZD 8055.cdx
csChFnd80/07302014132D

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mTOR

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Free Base

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1009298-09-2

>  <URL> (284)
http://www.selleckchem.com/products/AZD8055.html

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EX527.cdx
csChFnd80/07302014132D

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Sirtuin

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Free Base

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49843-98-3

>  <URL> (285)
http://www.selleckchem.com/products/EX-527.html

$$$$
PHT-427.cdx
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341

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C20H31N3O2S2

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S1556

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PHT-427

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N/A 

>  <Target> (286)
Akt, PDK-1

>  <Form> (286)
Free Base

>  <CAS> (286)
1191951-57-1

>  <URL> (286)
http://www.selleckchem.com/products/PHT-427.html

$$$$
Ampicillin sodium.cdx
csChFnd80/07302014132D

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>  <Name> (287)
Ampicillin sodium

>  <Synonyms> (287)
N/A 

>  <Target> (287)
Antifection

>  <Form> (287)
Sodium

>  <CAS> (287)
69-52-3

>  <URL> (287)
http://www.selleckchem.com/products/ampicillin-sodium.html

$$$$
KRN633.cdx
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>  <CAS> (288)
286370-15-8

>  <URL> (288)
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Akt, S6 kinase

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Free Base

>  <CAS> (289)
857531-00-1

>  <URL> (289)
http://www.selleckchem.com/products/AT7867.html

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C25H19ClF2N4O4

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S1561

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BMS 777607

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N/A 

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c-Met

>  <Form> (290)
Free Base

>  <CAS> (290)
1025720-94-8

>  <URL> (290)
http://www.selleckchem.com/products/BMS-777607.html

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S1565

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VX-809 (Lumacaftor)

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VRT 826809

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CFTR

>  <Form> (291)
Free Base

>  <CAS> (291)
936727-05-8

>  <URL> (291)
http://www.selleckchem.com/products/VX-809.html

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TNF-alpha, COX

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19171-19-8

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http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

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   12.1029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    2.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7280    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (293)
349

>  <Formula> (293)
C21H21NO2S

>  <MolWeight> (293)
351.46194

>  <Cat> (293)
S1569

>  <Name> (293)
Tazarotene (Avage)

>  <Synonyms> (293)
Tazorac, Avage, Zora

>  <Target> (293)
Retinoid Receptor

>  <Form> (293)
Free Base

>  <CAS> (293)
118292-40-3

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

$$$$
Fasudil HCl.cdx
csChFnd80/07302014132D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (294)
352

>  <Formula> (294)
C14H18ClN3O2S

>  <MolWeight> (294)
327.82962

>  <Cat> (294)
S1573

>  <Name> (294)
Fasudil HCl (HA-1077)

>  <Synonyms> (294)
AT-877 

>  <Target> (294)
ROCK

>  <Form> (294)
Hydrochloride

>  <CAS> (294)
105628-07-7

>  <URL> (294)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/07302014132D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
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 14 34  1  0  0  0  0
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M  END
>  <Mol_ID> (295)
353

>  <Formula> (295)
C31H37N5O3

>  <MolWeight> (295)
527.65718

>  <Cat> (295)
S1574

>  <Name> (295)
BIRB 796 (Doramapimod)

>  <Synonyms> (295)
N/A

>  <Target> (295)
p38 MAPK

>  <Form> (295)
Free Base

>  <CAS> (295)
285983-48-4

>  <URL> (295)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Candesartan.cdx
csChFnd80/07302014132D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   10.0715    2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2840    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (296)
355

>  <Formula> (296)
C24H20N6O3

>  <MolWeight> (296)
440.454

>  <Cat> (296)
S1578

>  <Name> (296)
Candesartan (Atacand)

>  <Synonyms> (296)
Atacand, Blopress, Amias, Ratacand

>  <Target> (296)
RAAS

>  <Form> (296)
Free Base

>  <CAS> (296)
139481-59-7

>  <URL> (296)
http://www.selleckchem.com/products/Candesartan(Atacand).html

$$$$
Apixaban.cdx
csChFnd80/07302014132D

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357

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C25H25N5O4

>  <MolWeight> (297)
459.4971

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S1593

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Apixaban

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N/A

>  <Target> (297)
Factor Xa 

>  <Form> (297)
Free Base

>  <CAS> (297)
503612-47-3

>  <URL> (297)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

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Semagacestat.cdx
csChFnd80/07302014132D

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358

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C19H27N3O4

>  <MolWeight> (298)
361.43538

>  <Cat> (298)
S1594

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Semagacestat (LY450139)

>  <Synonyms> (298)
LY-450139, LY450139

>  <Target> (298)
Gamma-secretase

>  <Form> (298)
Free Base

>  <CAS> (298)
425386-60-3

>  <URL> (298)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$
Reserpine.cdx
csChFnd80/07302014132D

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359

>  <Formula> (299)
C33H40N2O9

>  <MolWeight> (299)
608.6787

>  <Cat> (299)
S1601

>  <Name> (299)
Reserpine

>  <Synonyms> (299)
N/A

>  <Target> (299)
Others

>  <Form> (299)
Free Base

>  <CAS> (299)
50-55-5

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

$$$$
Furosemide.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (300)
361

>  <Formula> (300)
C12H11ClN2O5S

>  <MolWeight> (300)
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>  <Cat> (300)
S1603

>  <Name> (300)
Furosemide (Lasix)

>  <Synonyms> (300)
Lasix, Frusemide

>  <Target> (300)
Sodium Channel

>  <Form> (300)
Free Base

>  <CAS> (300)
54-31-9

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

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/07302014132D

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    6.0197    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (301)
362

>  <Formula> (301)
C14H13N5O5S2

>  <MolWeight> (301)
395.41352

>  <Cat> (301)
S1605

>  <Name> (301)
Cefdinir (Omnicef)

>  <Synonyms> (301)
FK-482, BMY-28488, PD 134393, CI-983 

>  <Target> (301)
Antifection

>  <Form> (301)
Free Base

>  <CAS> (301)
91832-40-5

>  <URL> (301)
http://www.selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/07302014132D

 25 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 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
    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
    4.6230    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (302)
363

>  <Formula> (302)
C22H17ClN2

>  <MolWeight> (302)
344.83678

>  <Cat> (302)
S1606

>  <Name> (302)
Clotrimazole (Canesten)

>  <Synonyms> (302)
Lotrimin, Mycelex, Canesten

>  <Target> (302)
Antifection

>  <Form> (302)
Free Base

>  <CAS> (302)
23593-75-1

>  <URL> (302)
http://www.selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/07302014132D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (303)
364

>  <Formula> (303)
C22H25N5O2

>  <MolWeight> (303)
391.4662

>  <Cat> (303)
S1607

>  <Name> (303)
Rizatriptan Benzoate (Maxalt)

>  <Synonyms> (303)
MK-462, Maxalt

>  <Target> (303)
NULL

>  <Form> (303)
Benzoate

>  <CAS> (303)
145202-66-0

>  <URL> (303)
http://www.selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/07302014132D

 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> (304)
365

>  <Formula> (304)
C9H13BrN2O2

>  <MolWeight> (304)
261.11572

>  <Cat> (304)
S1608

>  <Name> (304)
Pyridostigmine Bromide (Mestinon)

>  <Synonyms> (304)
N/A

>  <Target> (304)
AChR

>  <Form> (304)
Bromide

>  <CAS> (304)
101-26-8

>  <URL> (304)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
METHIMAZOLE (methimazole).cdx
csChFnd80/07302014132D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.8326    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.7869    0.0000 S   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  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (305)
366

>  <Formula> (305)
C4H6N2S

>  <MolWeight> (305)
114.16884

>  <Cat> (305)
S1609

>  <Name> (305)
Methimazole (Tapazole, Northyx)

>  <Synonyms> (305)
Basolan, Metazolo, Thiamazole

>  <Target> (305)
Others

>  <Form> (305)
Free Base

>  <CAS> (305)
60-56-0

>  <URL> (305)
http://www.selleckchem.com/products/Methimazole(Tapazole).html

$$$$
METOLAZONE (metolazone).cdx
csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 Cl  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    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
  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
  9 17  1  0  0  0  0
  8 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
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (306)
367

>  <Formula> (306)
C16H16ClN3O3S

>  <MolWeight> (306)
365.83454

>  <Cat> (306)
S1610

>  <Name> (306)
Metolazone (Zaroxolyn)

>  <Synonyms> (306)
Mykrox, Zaroxolyn, Diulo

>  <Target> (306)
Others

>  <Form> (306)
Free Base

>  <CAS> (306)
17560-51-9

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

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/07302014132D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    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
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    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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  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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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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M  END
>  <Mol_ID> (307)
368

>  <Formula> (307)
C29H35NO2

>  <MolWeight> (307)
429.5937

>  <Cat> (307)
S2606

>  <Name> (307)
Mifepristone (Mifeprex)

>  <Synonyms> (307)
RU-486, Mifegyne 

>  <Target> (307)
Estrogen/progestogen Receptor

>  <Form> (307)
Free Base

>  <CAS> (307)
84371-65-3

>  <URL> (307)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/07302014132D

 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
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    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
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    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
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 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (308)
369

>  <Formula> (308)
C8H5F3N2OS

>  <MolWeight> (308)
234.1983096

>  <Cat> (308)
S1614

>  <Name> (308)
Riluzole (Rilutek)

>  <Synonyms> (308)
PK-26124, RP-54274, Rilutek

>  <Target> (308)
Sodium Channel

>  <Form> (308)
Free Base

>  <CAS> (308)
1744-22-5

>  <URL> (308)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

$$$$
Artemether.cdx
csChFnd80/07302014132D

 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
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    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
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    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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  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
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 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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  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (309)
370

>  <Formula> (309)
C16H26O5

>  <MolWeight> (309)
298.37464

>  <Cat> (309)
S2264

>  <Name> (309)
Artemether

>  <Synonyms> (309)
SM-224, CGP 56696

>  <Target> (309)
Antifection

>  <Form> (309)
Free Base

>  <CAS> (309)
71963-77-4

>  <URL> (309)
http://www.selleckchem.com/products/Artemether(SM-224).html

$$$$
Prilocaine.cdx
csChFnd80/07302014132D

 16 16  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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    1.2167    2.8098    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
    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 C   0  0  3  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
    7.2831    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (310)
372

>  <Formula> (310)
C13H20N2O

>  <MolWeight> (310)
220.3107

>  <Cat> (310)
S1619

>  <Name> (310)
Prilocaine

>  <Synonyms> (310)
N/A

>  <Target> (310)
Sodium Channel

>  <Form> (310)
Free Base

>  <CAS> (310)
721-50-6

>  <URL> (310)
http://www.selleckchem.com/products/Prilocaine.html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/07302014132D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.1000    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  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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 14 21  2  0  0  0  0
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 17 25  1  1  0  0  0
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 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> (311)
373

>  <Formula> (311)
C21H26O5

>  <MolWeight> (311)
358.42814

>  <Cat> (311)
S1622

>  <Name> (311)
Prednisone (Adasone)

>  <Synonyms> (311)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (311)
Glucocorticoid Receptor

>  <Form> (311)
Free Base

>  <CAS> (311)
19420

>  <URL> (311)
http://www.selleckchem.com/products/Prednisone.html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/07302014132D

 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> (312)
374

>  <Formula> (312)
C5H9NO3S

>  <MolWeight> (312)
163.19486

>  <Cat> (312)
S1623

>  <Name> (312)
Acetylcysteine

>  <Synonyms> (312)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (312)
AChR

>  <Form> (312)
Free Base

>  <CAS> (312)
616-91-1

>  <URL> (312)
http://www.selleckchem.com/products/Acetylcysteine.html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/07302014132D

 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> (313)
375

>  <Formula> (313)
C20H24O2

>  <MolWeight> (313)
296.40336

>  <Cat> (313)
S1625

>  <Name> (313)
Ethinyl Estradiol

>  <Synonyms> (313)
Ethynylestradiol

>  <Target> (313)
Estrogen/progestogen Receptor

>  <Form> (313)
Free Base

>  <CAS> (313)
57-63-6

>  <URL> (313)
http://www.selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
Naproxen sodium.cdx
csChFnd80/07302014132D

 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> (314)
376

>  <Formula> (314)
C14H13NaO3

>  <MolWeight> (314)
252.24099

>  <Cat> (314)
S1626

>  <Name> (314)
Naproxen Sodium

>  <Synonyms> (314)
Anaprox, Naprelan 

>  <Target> (314)
COX

>  <Form> (314)
Sodium Salt

>  <CAS> (314)
26159-34-2

>  <URL> (314)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/07302014132D

 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> (315)
377

>  <Formula> (315)
C12H9N3O5S

>  <MolWeight> (315)
307.28196

>  <Cat> (315)
S1627

>  <Name> (315)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (315)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (315)
Others

>  <Form> (315)
Free Base

>  <CAS> (315)
55981-09-4

>  <URL> (315)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/07302014132D

 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
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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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    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> (316)
378

>  <Formula> (316)
C24H31FO6

>  <MolWeight> (316)
434.4977432

>  <Cat> (316)
S1628

>  <Name> (316)
Triamcinolone Acetonide

>  <Synonyms> (316)
Azmacort

>  <Target> (316)
Glucocorticoid Receptor

>  <Form> (316)
Free Base

>  <CAS> (316)
76-25-5 

>  <URL> (316)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/07302014132D

 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> (317)
379

>  <Formula> (317)
C29H53NO5

>  <MolWeight> (317)
495.73482

>  <Cat> (317)
S1629

>  <Name> (317)
Orlistat (Alli, Xenical)

>  <Synonyms> (317)
Tetrahydrolipstatin

>  <Target> (317)
Lipase

>  <Form> (317)
Free Base

>  <CAS> (317)
96829-58-2

>  <URL> (317)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/07302014132D

 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> (318)
380

>  <Formula> (318)
C5H4N4O

>  <MolWeight> (318)
136.11146

>  <Cat> (318)
S1630

>  <Name> (318)
Allopurinol (Zyloprim)

>  <Synonyms> (318)
Aloprim

>  <Target> (318)
Others

>  <Form> (318)
Free Base

>  <CAS> (318)
315-30-0

>  <URL> (318)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/07302014132D

 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> (319)
381

>  <Formula> (319)
C5H4N4NaO+

>  <MolWeight> (319)
159.10123

>  <Cat> (319)
S1631

>  <Name> (319)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (319)
 Lopurin, Zyloprim, Aloprim

>  <Target> (319)
Others

>  <Form> (319)
Sodium Salt

>  <CAS> (319)
17795-21-0

>  <URL> (319)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/07302014132D

 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> (320)
382

>  <Formula> (320)
C31H33N3O6S

>  <MolWeight> (320)
575.67522

>  <Cat> (320)
S1633

>  <Name> (320)
Zafirlukast (Accolate)

>  <Synonyms> (320)
Accolate, Accoleit, Vanticon

>  <Target> (320)
LTR

>  <Form> (320)
Free Base

>  <CAS> (320)
107753-78-6

>  <URL> (320)
http://www.selleckchem.com/products/Zafirlukast(Accolate).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/07302014132D

 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> (321)
383

>  <Formula> (321)
C13H18O2

>  <MolWeight> (321)
206.28082

>  <Cat> (321)
S1638

>  <Name> (321)
Ibuprofen (Advil)

>  <Synonyms> (321)
Brufen, Nurofen, Motrin 

>  <Target> (321)
COX

>  <Form> (321)
Free Base

>  <CAS> (321)
15687-27-1

>  <URL> (321)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/07302014132D

 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> (322)
384

>  <Formula> (322)
C12H15N3O2S

>  <MolWeight> (322)
265.3314

>  <Cat> (322)
S1640

>  <Name> (322)
Albendazole (Albenza)

>  <Synonyms> (322)
Albenza, Eskazole, Zentel, Andazol 

>  <Target> (322)
Microtubule Associated

>  <Form> (322)
Free Base

>  <CAS> (322)
54965-21-8

>  <URL> (322)
http://www.selleckchem.com/products/Albendazole(Albenza).html

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/07302014132D

 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
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    5.3580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (323)
385

>  <Formula> (323)
C7H6ClN3O4S2

>  <MolWeight> (323)
295.72324

>  <Cat> (323)
S1641

>  <Name> (323)
Chlorothiazide

>  <Synonyms> (323)
Diuril, Chlotride

>  <Target> (323)
Others

>  <Form> (323)
Free Base

>  <CAS> (323)
58-94-6

>  <URL> (323)
http://www.selleckchem.com/products/Chlorothiazide(Diuril).html

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/07302014132D

 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
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    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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> (324)
386

>  <Formula> (324)
C24H40O4

>  <MolWeight> (324)
392.572

>  <Cat> (324)
S1643

>  <Name> (324)
Ursodiol (Actigal Urso)

>  <Synonyms> (324)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv 

>  <Target> (324)
Others

>  <Form> (324)
Free Base

>  <CAS> (324)
128-13-2

>  <URL> (324)
http://www.selleckchem.com/products/Ursodiol(Actigal).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/07302014132D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (325)
388

>  <Formula> (325)
C16H14O3

>  <MolWeight> (325)
254.28056

>  <Cat> (325)
S1645

>  <Name> (325)
Ketoprofen (Actron)

>  <Synonyms> (325)
Orudis, Oruvail 

>  <Target> (325)
COX

>  <Form> (325)
Free Base

>  <CAS> (325)
22071-15-4

>  <URL> (325)
http://www.selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Adenosine.cdx
csChFnd80/07302014132D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  7  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
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (326)
389

>  <Formula> (326)
C10H13N5O4

>  <MolWeight> (326)
267.24132

>  <Cat> (326)
S1647

>  <Name> (326)
Adenosine (Adenocard)

>  <Synonyms> (326)
Adenocard

>  <Target> (326)
Others

>  <Form> (326)
Free Base

>  <CAS> (326)
58-61-7

>  <URL> (326)
http://www.selleckchem.com/products/Adenosine(Adenocard).html

$$$$
Artemisinin.cdx
csChFnd80/07302014132D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  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  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  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  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (327)
390

>  <Formula> (327)
C15H22O5

>  <MolWeight> (327)
282.33218

>  <Cat> (327)
S1282

>  <Name> (327)
Artemisinin

>  <Synonyms> (327)
Qinghaosu

>  <Target> (327)
Antifection

>  <Form> (327)
Free Base

>  <CAS> (327)
63968-64-9

>  <URL> (327)
http://www.selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/07302014132D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 16  3  1  0  0  0  0
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 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (328)
391

>  <Formula> (328)
C19H28O8

>  <MolWeight> (328)
384.42082

>  <Cat> (328)
S2265

>  <Name> (328)
Artesunate

>  <Synonyms> (328)
N/A

>  <Target> (328)
STAT

>  <Form> (328)
Free Base

>  <CAS> (328)
88495-63-0

>  <URL> (328)
http://www.selleckchem.com/products/Artesunate.html

$$$$
AT101.cdx
csChFnd80/07302014132D

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M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (329)
392

>  <Formula> (329)
C32H34O10

>  <MolWeight> (329)
578.60636

>  <Cat> (329)
S2812

>  <Name> (329)
AT101

>  <Synonyms> (329)
N/A

>  <Target> (329)
Bcl-2

>  <Form> (329)
Free Base

>  <CAS> (329)
866541-93-7

>  <URL> (329)
http://www.selleckchem.com/products/at101.html

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/07302014132D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (330)
393

>  <Formula> (330)
C16H21N3O2

>  <MolWeight> (330)
287.35684

>  <Cat> (330)
S1649

>  <Name> (330)
Zolmitriptan (Zomig)

>  <Synonyms> (330)
Zomig, Zomigon, AscoTopand, Zomigoro 

>  <Target> (330)
5-HT Receptor

>  <Form> (330)
Free Base

>  <CAS> (330)
139264-17-8

>  <URL> (330)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
  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
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
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 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (331)
394

>  <Formula> (331)
C10H14N2O5

>  <MolWeight> (331)
242.22856

>  <Cat> (331)
S1651

>  <Name> (331)
Telbivudine (Sebivo, Tyzeka)

>  <Synonyms> (331)
N/A

>  <Target> (331)
Reverse Transcriptase

>  <Form> (331)
Free Base

>  <CAS> (331)
3424-98-4

>  <URL> (331)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/07302014132D

 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
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   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
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  3  4  1  0  0  0  0
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  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
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 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> (332)
396

>  <Formula> (332)
C20H28O2

>  <MolWeight> (332)
300.43512

>  <Cat> (332)
S1653

>  <Name> (332)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (332)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (332)
Retinoid Receptor

>  <Form> (332)
Free Base

>  <CAS> (332)
302-79-4

>  <URL> (332)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/07302014132D

 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> (333)
398

>  <Formula> (333)
C24H21F2NO3

>  <MolWeight> (333)
409.4252464

>  <Cat> (333)
S1655

>  <Name> (333)
Ezetimibe (Zetia)

>  <Synonyms> (333)
Zetia, Ezetrol

>  <Target> (333)
Others

>  <Form> (333)
Free Base

>  <CAS> (333)
163222-33-1

>  <URL> (333)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/07302014132D

 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> (334)
399

>  <Formula> (334)
C19H27N3O5S2

>  <MolWeight> (334)
441.56478

>  <Cat> (334)
S1658

>  <Name> (334)
Dofetilide (Tikosyn)

>  <Synonyms> (334)
Tikosyn, UK68798

>  <Target> (334)
Potassium Channel

>  <Form> (334)
Free Base

>  <CAS> (334)
115256-11-6

>  <URL> (334)
http://www.selleckchem.com/products/Dofetilide(Tikosyn).html

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/07302014132D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (335)
400

>  <Formula> (335)
C19H21N3O5

>  <MolWeight> (335)
371.38714

>  <Cat> (335)
S1662

>  <Name> (335)
Isradipine (Dynacirc)

>  <Synonyms> (335)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin 

>  <Target> (335)
Calcium Channel

>  <Form> (335)
Free Base

>  <CAS> (335)
75695-93-1

>  <URL> (335)
http://www.selleckchem.com/products/Isradipine(Dynacirc).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/07302014132D

 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> (336)
401

>  <Formula> (336)
C18H22O2

>  <MolWeight> (336)
270.36608

>  <Cat> (336)
S1665

>  <Name> (336)
Estrone

>  <Synonyms> (336)
Oestrone

>  <Target> (336)
Estrogen/progestogen Receptor

>  <Form> (336)
Free Base

>  <CAS> (336)
53-16-7 

>  <URL> (336)
http://www.selleckchem.com/products/Estrone.html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/07302014132D

  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> (337)
402

>  <Formula> (337)
C4H4FN3O

>  <MolWeight> (337)
129.0924632

>  <Cat> (337)
S1666

>  <Name> (337)
Flucytosine (Ancobon)

>  <Synonyms> (337)
5-fluorocytosine, Ancotil

>  <Target> (337)
Antifection

>  <Form> (337)
Free Base

>  <CAS> (337)
2022-85-7

>  <URL> (337)
http://www.selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/07302014132D

 35 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  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
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  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
    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
    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
    7.2704    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
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    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
 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
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  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  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (338)
403

>  <Formula> (338)
C24H31ClO7

>  <MolWeight> (338)
466.95174

>  <Cat> (338)
S1669

>  <Name> (338)
Loteprednol etabonate

>  <Synonyms> (338)
Alrex, Lotemax

>  <Target> (338)
Glucocorticoid Receptor

>  <Form> (338)
Free Base

>  <CAS> (338)
82034-46-6

>  <URL> (338)
http://www.selleckchem.com/products/Loteprednol-etabonate.html

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/07302014132D

  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> (339)
404

>  <Formula> (339)
C6H13NO2

>  <MolWeight> (339)
131.17292

>  <Cat> (339)
S1671

>  <Name> (339)
£¨6-£©¦Å-Aminocaproic acid 

>  <Synonyms> (339)
Amicar, ¦Å-amino caproic acid, ¦Å-Ahx, 6-aminohexanoic acid

>  <Target> (339)
Others

>  <Form> (339)
Free Base

>  <CAS> (339)
60-32-2

>  <URL> (339)
http://www.selleckchem.com/products/Aminocaproic-acid(Amicar).html

$$$$
Pregnenolone.cdx
csChFnd80/07302014132D

 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> (340)
405

>  <Formula> (340)
C21H32O2

>  <MolWeight> (340)
316.47758

>  <Cat> (340)
S1914

>  <Name> (340)
Pregnenolone

>  <Synonyms> (340)
N/A

>  <Target> (340)
Estrogen/progestogen Receptor

>  <Form> (340)
Free Base

>  <CAS> (340)
145-13-1

>  <URL> (340)
http://www.selleckchem.com/products/pregnenolone.html

$$$$
Amorolfine Hydrochloride.cdx
csChFnd80/07302014132D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6289    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    3.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0991    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
 20 22  1  1  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (341)
407

>  <Formula> (341)
C21H36ClNO

>  <MolWeight> (341)
353.96964

>  <Cat> (341)
S1676

>  <Name> (341)
Amorolfine Hydrochloride

>  <Synonyms> (341)
Amorolfin, Curanail, Loceryl, Locetar, Odenil 

>  <Target> (341)
Antifection

>  <Form> (341)
Hydrochloride

>  <CAS> (341)
78613-38-4

>  <URL> (341)
http://www.selleckchem.com/products/Amorolfine-Hydrochloride.html

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/07302014132D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (342)
408

>  <Formula> (342)
C11H12Cl2N2O5

>  <MolWeight> (342)
323.12938

>  <Cat> (342)
S1677

>  <Name> (342)
Chloramphenicol (Chloromycetin)

>  <Synonyms> (342)
Alficetyn, Chlornitromycin, Chloromycetin 

>  <Target> (342)
Antifection

>  <Form> (342)
Free Base

>  <CAS> (342)
56-75-7

>  <URL> (342)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/07302014132D

 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> (343)
409

>  <Formula> (343)
C10H20N2S4

>  <MolWeight> (343)
296.5392

>  <Cat> (343)
S1680

>  <Name> (343)
Disulfiram (Antabuse)

>  <Synonyms> (343)
Antabuse, Antabus

>  <Target> (343)
Dehydrogenase

>  <Form> (343)
Free Base

>  <CAS> (343)
97-77-8

>  <URL> (343)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/07302014132D

 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> (344)
410

>  <Formula> (344)
C7H7NO3

>  <MolWeight> (344)
153.13538

>  <Cat> (344)
S1681

>  <Name> (344)
Mesalamine (Lialda)

>  <Synonyms> (344)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (344)
I¦ÊB/IKK

>  <Form> (344)
Free Base

>  <CAS> (344)
89-57-6

>  <URL> (344)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/07302014132D

 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> (345)
411

>  <Formula> (345)
C20H30BrNO3

>  <MolWeight> (345)
412.3611

>  <Cat> (345)
S1683

>  <Name> (345)
Ipratropium bromide

>  <Synonyms> (345)
Atrovent, Apovent, Aerovent

>  <Target> (345)
AChR

>  <Form> (345)
Bromide

>  <CAS> (345)
22254-24-6

>  <URL> (345)
http://www.selleckchem.com/products/Ipratropium-bromide.html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/07302014132D

 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> (346)
412

>  <Formula> (346)
C28H37FO7

>  <MolWeight> (346)
504.5875832

>  <Cat> (346)
S1688

>  <Name> (346)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (346)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (346)
Glucocorticoid Receptor

>  <Form> (346)
Free Base

>  <CAS> (346)
5593-20-4

>  <URL> (346)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/07302014132D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (347)
414

>  <Formula> (347)
C27H37FO6

>  <MolWeight> (347)
476.5774832

>  <Cat> (347)
S1690

>  <Name> (347)
Betamethasone valerate (Betnovate)

>  <Synonyms> (347)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (347)
Glucocorticoid Receptor

>  <Form> (347)
Free Base

>  <CAS> (347)
2152-44-5 

>  <URL> (347)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/07302014132D

 23 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
    3.6373    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 N   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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 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
    7.2704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   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
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  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  2  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  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 17  1  0  0  0  0
M  END
>  <Mol_ID> (348)
415

>  <Formula> (348)
C19H24N2O2

>  <MolWeight> (348)
312.40606

>  <Cat> (348)
S1691

>  <Name> (348)
Praziquantel (Biltricide)

>  <Synonyms> (348)
Droncit

>  <Target> (348)
Antifection

>  <Form> (348)
Free Base

>  <CAS> (348)
55268-74-1

>  <URL> (348)
http://www.selleckchem.com/products/Praziquantel(Biltricide).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/07302014132D

 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> (349)
416

>  <Formula> (349)
C6H14O6S2

>  <MolWeight> (349)
246.30176

>  <Cat> (349)
S1692

>  <Name> (349)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (349)
Myleran, Busulfex

>  <Target> (349)
NULL

>  <Form> (349)
Free Base

>  <CAS> (349)
55-98-1

>  <URL> (349)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/07302014132D

 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> (350)
417

>  <Formula> (350)
C9H11F2N3O4

>  <MolWeight> (350)
263.1981464

>  <Cat> (350)
S1714

>  <Name> (350)
Gemcitabine (Gemzar)

>  <Synonyms> (350)
Gemzar

>  <Target> (350)
Autophagy,DNA/RNA Synthesis

>  <Form> (350)
Free Base

>  <CAS> (350)
95058-81-4 

>  <URL> (350)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/07302014132D

 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> (351)
418

>  <Formula> (351)
C15H12N2O

>  <MolWeight> (351)
236.26858

>  <Cat> (351)
S1693

>  <Name> (351)
Carbamazepine (Carbatrol)

>  <Synonyms> (351)
Equetro, Tegretol, Biston 

>  <Target> (351)
Autophagy,Sodium Channel

>  <Form> (351)
Free Base

>  <CAS> (351)
298-46-4

>  <URL> (351)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/07302014132D

 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> (352)
419

>  <Formula> (352)
C21H30O5

>  <MolWeight> (352)
362.4599

>  <Cat> (352)
S1696

>  <Name> (352)
Hydrocortisone (Cortisol)

>  <Synonyms> (352)
Cortisol

>  <Target> (352)
Glucocorticoid Receptor

>  <Form> (352)
Free Base

>  <CAS> (352)
50-23-7

>  <URL> (352)
http://www.selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/07302014132D

 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> (353)
420

>  <Formula> (353)
C24H32O6

>  <MolWeight> (353)
416.50728

>  <Cat> (353)
S1701

>  <Name> (353)
Desonide

>  <Synonyms> (353)
Locapred, Topifug, Tridesilon

>  <Target> (353)
Glucocorticoid Receptor

>  <Form> (353)
Free Base

>  <CAS> (353)
638-94-8

>  <URL> (353)
http://www.selleckchem.com/products/Desonide.html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/07302014132D

 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> (354)
421

>  <Formula> (354)
C10H12N4O3

>  <MolWeight> (354)
236.22728

>  <Cat> (354)
S1702

>  <Name> (354)
Didanosine (Videx)

>  <Synonyms> (354)
Videx EC 

>  <Target> (354)
NULL

>  <Form> (354)
Free Base

>  <CAS> (354)
69655-05-6

>  <URL> (354)
http://www.selleckchem.com/products/Didanosine(Videx).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/07302014132D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (355)
422

>  <Formula> (355)
C16H31NaO4

>  <MolWeight> (355)
310.40471

>  <Cat> (355)
S1703

>  <Name> (355)
Divalproex sodium

>  <Synonyms> (355)
Depakote, Epival

>  <Target> (355)
HDAC

>  <Form> (355)
Sodium Salt

>  <CAS> (355)
76584-70-8

>  <URL> (355)
http://www.selleckchem.com/products/Divalproex-sodium.html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/07302014132D

 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> (356)
423

>  <Formula> (356)
C21H30O2

>  <MolWeight> (356)
314.4617

>  <Cat> (356)
S1705

>  <Name> (356)
Progesterone (Prometrium)

>  <Synonyms> (356)
Prometrium, Agolutin, Corlutin

>  <Target> (356)
Estrogen/progestogen Receptor

>  <Form> (356)
Free Base

>  <CAS> (356)
57-83-0

>  <URL> (356)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/07302014132D

 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> (357)
424

>  <Formula> (357)
C8H11N3O3S

>  <MolWeight> (357)
229.25624

>  <Cat> (357)
S1706

>  <Name> (357)
Lamivudine (Epivir)

>  <Synonyms> (357)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (357)
Reverse Transcriptase

>  <Form> (357)
Free Base

>  <CAS> (357)
134678-17-4

>  <URL> (357)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

$$$$
estradiol.cdx
csChFnd80/07302014132D

 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> (358)
425

>  <Formula> (358)
C18H24O2

>  <MolWeight> (358)
272.38196

>  <Cat> (358)
S1709

>  <Name> (358)
Estradiol

>  <Synonyms> (358)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol 

>  <Target> (358)
Estrogen/progestogen Receptor

>  <Form> (358)
Free Base

>  <CAS> (358)
50-28-2

>  <URL> (358)
http://www.selleckchem.com/products/Estradiol.html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/07302014132D

 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
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    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
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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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  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
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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (359)
426

>  <Formula> (359)
C21H15N3O4

>  <MolWeight> (359)
373.3615

>  <Cat> (359)
S1712

>  <Name> (359)
Deferasirox (Exjade)

>  <Synonyms> (359)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (359)
P450 (e.g. CYP17)

>  <Form> (359)
Free Base

>  <CAS> (359)
201530-41-8

>  <URL> (359)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

$$$$
DCC-2036.cdx
csChFnd80/07302014132D

 41 45  0  0  0  0  0  0  0  0999 V2000
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 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (360)
427

>  <Formula> (360)
C30H28FN7O3

>  <MolWeight> (360)
553.5868232

>  <Cat> (360)
S2634

>  <Name> (360)
DCC-2036 (Rebastinib)

>  <Synonyms> (360)
N/A 

>  <Target> (360)
Bcr-Abl

>  <Form> (360)
Free Base

>  <CAS> (360)
1020172-07-9

>  <URL> (360)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/07302014132D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15  9  2  0  0  0  0
 13 16  1  0  0  0  0
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 15 20  1  0  0  0  0
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 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (361)
428

>  <Formula> (361)
C15H13N3O4S

>  <MolWeight> (361)
331.34642

>  <Cat> (361)
S1713

>  <Name> (361)
Piroxicam (Feldene)

>  <Synonyms> (361)
Roxam

>  <Target> (361)
COX 

>  <Form> (361)
Free Base

>  <CAS> (361)
36322-90-4

>  <URL> (361)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/07302014132D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9320    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    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
  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
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
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  7 18  2  0  0  0  0
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  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 25  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (362)
429

>  <Formula> (362)
C21H27N5O4S

>  <MolWeight> (362)
445.53518

>  <Cat> (362)
S1715

>  <Name> (362)
Glipizide (Glucotrol)

>  <Synonyms> (362)
Glucotrol XL 

>  <Target> (362)
Others

>  <Form> (362)
Free Base

>  <CAS> (362)
29094-61-9

>  <URL> (362)
http://www.selleckchem.com/products/Glipizide(Glucotrol).html

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/07302014132D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   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
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 17 12  1  0  0  0  0
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 15 20  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 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (363)
430

>  <Formula> (363)
C23H28ClN3O5S

>  <MolWeight> (363)
494.00352

>  <Cat> (363)
S1716

>  <Name> (363)
Glyburide (Glibenclamide)

>  <Synonyms> (363)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide 

>  <Target> (363)
Potassium Channel

>  <Form> (363)
Free Base

>  <CAS> (363)
10238-21-8 

>  <URL> (363)
http://www.selleckchem.com/products/Glyburide(Diabeta).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/07302014132D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    9.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2582    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    3.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 17  2  0  0  0  0
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 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 18 27  1  0  0  0  0
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 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (364)
431

>  <Formula> (364)
C20H32N5O8P

>  <MolWeight> (364)
501.470541

>  <Cat> (364)
S1718

>  <Name> (364)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (364)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (364)
Reverse Transcriptase

>  <Form> (364)
Free Base

>  <CAS> (364)
142340-99-6

>  <URL> (364)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/07302014132D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (365)
432

>  <Formula> (365)
C9H13N3O3

>  <MolWeight> (365)
211.21782

>  <Cat> (365)
S1719

>  <Name> (365)
Zalcitabine

>  <Synonyms> (365)
Hivid, Dideoxycytidine 

>  <Target> (365)
Reverse Transcriptase

>  <Form> (365)
Free Base

>  <CAS> (365)
7481-89-2

>  <URL> (365)
http://www.selleckchem.com/products/Zalcitabine.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/07302014132D

 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
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 16 17  2  0  0  0  0
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M  END
>  <Mol_ID> (366)
433

>  <Formula> (366)
C9H7N7O2S

>  <MolWeight> (366)
277.26258

>  <Cat> (366)
S1721

>  <Name> (366)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (366)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (366)
Rho

>  <Form> (366)
Free Base

>  <CAS> (366)
446-86-6

>  <URL> (366)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/07302014132D

 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
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    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
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   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
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 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> (367)
434

>  <Formula> (367)
C19H16ClNO4

>  <MolWeight> (367)
357.78764

>  <Cat> (367)
S1723

>  <Name> (367)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (367)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (367)
COX

>  <Form> (367)
Free Base

>  <CAS> (367)
53-86-1

>  <URL> (367)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

$$$$
Levonorgestrel.cdx
csChFnd80/07302014132D

 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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    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  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  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
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    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
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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
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
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 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (368)
435

>  <Formula> (368)
C21H28O2

>  <MolWeight> (368)
312.44582

>  <Cat> (368)
S1727

>  <Name> (368)
Levonorgestrel (Levonelle)

>  <Synonyms> (368)
Levonelle, D-Norgestrel, Levonova

>  <Target> (368)
Estrogen/progestogen Receptor

>  <Form> (368)
Free Base

>  <CAS> (368)
797-63-7

>  <URL> (368)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/07302014132D

 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> (369)
436

>  <Formula> (369)
C15H22O3

>  <MolWeight> (369)
250.33338

>  <Cat> (369)
S1729

>  <Name> (369)
Gemfibrozil (Lopid)

>  <Synonyms> (369)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (369)
PPAR

>  <Form> (369)
Free Base

>  <CAS> (369)
25812-30-0

>  <URL> (369)
http://www.selleckchem.com/products/Gemfibrozil(Lopid).html

$$$$
LOZOL (indapamide).cdx
csChFnd80/07302014132D

 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
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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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  4  8  1  0  0  0  0
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  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 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> (370)
437

>  <Formula> (370)
C16H16ClN3O3S

>  <MolWeight> (370)
365.83454

>  <Cat> (370)
S1730

>  <Name> (370)
Indapamide (Lozol)

>  <Synonyms> (370)
Arifon, Fludex, Noranat, Veroxil, Tertensif

>  <Target> (370)
Others

>  <Form> (370)
Free Base

>  <CAS> (370)
26807-65-8

>  <URL> (370)
http://www.selleckchem.com/products/Indapamide(Lozol).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/07302014132D

 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
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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  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
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 14 21  1  1  0  0  0
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M  END
>  <Mol_ID> (371)
438

>  <Formula> (371)
C22H30O5

>  <MolWeight> (371)
374.4706

>  <Cat> (371)
S1733

>  <Name> (371)
Methylprednisolone

>  <Synonyms> (371)
Medrol, Solu-Medrol, Medrone

>  <Target> (371)
Glucocorticoid Receptor

>  <Form> (371)
Free Base

>  <CAS> (371)
83-43-2

>  <URL> (371)
http://www.selleckchem.com/products/Methylprednisolone.html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/07302014132D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   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
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 10  5  1  0  0  0  0
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  2 12  1  0  0  0  0
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 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> (372)
439

>  <Formula> (372)
C14H13N3O4S2

>  <MolWeight> (372)
351.40072

>  <Cat> (372)
S1734

>  <Name> (372)
Meloxicam (Mobic)

>  <Synonyms> (372)
Metacam, Parocin 

>  <Target> (372)
COX

>  <Form> (372)
Free Base

>  <CAS> (372)
71125-38-7

>  <URL> (372)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

$$$$
Mesna.cdx
csChFnd80/07302014132D

  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> (373)
440

>  <Formula> (373)
C2H5NaO3S2

>  <MolWeight> (373)
164.17907

>  <Cat> (373)
S1735

>  <Name> (373)
Mesna (Uromitexan, Mesnex)

>  <Synonyms> (373)
Uromitexan, Mesnex

>  <Target> (373)
Others

>  <Form> (373)
Sodium Salt

>  <CAS> (373)
19767-45-4

>  <URL> (373)
http://www.selleckchem.com/products/Mesna(Uromitexan).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/07302014132D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (374)
441

>  <Formula> (374)
C11H15NO5

>  <MolWeight> (374)
241.2405

>  <Cat> (374)
S1736

>  <Name> (374)
Methocarbamol (Robaxin)

>  <Synonyms> (374)
Robaxin

>  <Target> (374)
Carbonic Anhydrase

>  <Form> (374)
Free Base

>  <CAS> (374)
532-03-6

>  <URL> (374)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/07302014132D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (375)
442

>  <Formula> (375)
C33H30N4O2

>  <MolWeight> (375)
514.6169

>  <Cat> (375)
S1738

>  <Name> (375)
Telmisartan (Micardis)

>  <Synonyms> (375)
Targit

>  <Target> (375)
RAAS

>  <Form> (375)
Free Base

>  <CAS> (375)
144701-48-4

>  <URL> (375)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MUCINEX (guaifenesin).cdx
csChFnd80/07302014132D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (376)
444

>  <Formula> (376)
C10H14O4

>  <MolWeight> (376)
198.21576

>  <Cat> (376)
S1740

>  <Name> (376)
Guaifenesin (Guaiphenesin)

>  <Synonyms> (376)
Guaiphenesin, Glyceryl guaiacolate

>  <Target> (376)
Others

>  <Form> (376)
Free Base

>  <CAS> (376)
93-14-1

>  <URL> (376)
http://www.selleckchem.com/products/Guaifenesin(Guaiphenesin).html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/07302014132D

 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> (377)
445

>  <Formula> (377)
C15H14N4O

>  <MolWeight> (377)
266.29786

>  <Cat> (377)
S1742

>  <Name> (377)
Nevirapine (Viramune)

>  <Synonyms> (377)
Viramune, BI-RG 587

>  <Target> (377)
Reverse Transcriptase

>  <Form> (377)
Free Base

>  <CAS> (377)
129618-40-2

>  <URL> (377)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/07302014132D

 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
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    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
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   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
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    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> (378)
446

>  <Formula> (378)
C21H26N2O7

>  <MolWeight> (378)
418.44034

>  <Cat> (378)
S1747

>  <Name> (378)
Nimodipine (Nimotop)

>  <Synonyms> (378)
Nimotop

>  <Target> (378)
Autophagy,Calcium Channel

>  <Form> (378)
Free Base

>  <CAS> (378)
66085-59-4

>  <URL> (378)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/07302014132D

 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> (379)
447

>  <Formula> (379)
C22H31NO3

>  <MolWeight> (379)
357.48644

>  <Cat> (379)
S1754

>  <Name> (379)
Oxybutynin (Ditropan)

>  <Synonyms> (379)
Ditropan, Lyrinel XL, Oxytrol 

>  <Target> (379)
AChR

>  <Form> (379)
Free Base

>  <CAS> (379)
5633-20-5

>  <URL> (379)
http://www.selleckchem.com/products/Oxybutynin(Ditropan).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/07302014132D

 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
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (380)
448

>  <Formula> (380)
C50H46CaF2N2O8

>  <MolWeight> (380)
880.9836464

>  <Cat> (380)
S1759

>  <Name> (380)
Pitavastatin calcium (Livalo)

>  <Synonyms> (380)
Livalo

>  <Target> (380)
HMG-CoA Reductase

>  <Form> (380)
Calcium salt

>  <CAS> (380)
147526-32-7

>  <URL> (380)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/07302014132D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
M  END
>  <Mol_ID> (381)
449

>  <Formula> (381)
C5H5N3O

>  <MolWeight> (381)
123.1127

>  <Cat> (381)
S1762

>  <Name> (381)
Pyrazinamide (Pyrazinoic acid amide)

>  <Synonyms> (381)
Pezetamid, Pyrafat, Zinamide, Tebrazid, Pyrafat 

>  <Target> (381)
Antifection

>  <Form> (381)
Free Base

>  <CAS> (381)
98-96-4

>  <URL> (381)
http://www.selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/07302014132D

 62 67  0  0  0  0  0  0  0  0999 V2000
    9.8895    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9349    5.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    7.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   14.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   13.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   12.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   11.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   12.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   14.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 50 44  1  0  0  0  0
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M  END
>  <Mol_ID> (382)
450

>  <Formula> (382)
C46H54N6O8S2

>  <MolWeight> (382)
883.08636

>  <Cat> (382)
S1763

>  <Name> (382)
Quetiapine fumarate (Seroquel)

>  <Synonyms> (382)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR 

>  <Target> (382)
Dopamine Receptor

>  <Form> (382)
Fumarate

>  <CAS> (382)
111974-72-2

>  <URL> (382)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/07302014132D

 42 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (383)
451

>  <Formula> (383)
C25H28N6O7S3

>  <MolWeight> (383)
620.72082

>  <Cat> (383)
S1768

>  <Name> (383)
Cefditoren pivoxil

>  <Synonyms> (383)
Spectracef , Meiact

>  <Target> (383)
5-alpha Reductase 

>  <Form> (383)
Free Base

>  <CAS> (383)
117467-28-4 

>  <URL> (383)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/07302014132D

 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
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 12 13  1  0  0  0  0
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 16  9  1  0  0  0  0
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M  END
>  <Mol_ID> (384)
452

>  <Formula> (384)
C10H10N4O2S

>  <MolWeight> (384)
250.277

>  <Cat> (384)
S1770

>  <Name> (384)
Sulfadiazine

>  <Synonyms> (384)
Adiazin, Adiazine, Debenal, Liquadiazine

>  <Target> (384)
Antifection

>  <Form> (384)
Free Base

>  <CAS> (384)
68-35-9

>  <URL> (384)
http://www.selleckchem.com/products/Sulfadiazine.html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/07302014132D

 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
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    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (385)
453

>  <Formula> (385)
C18H18ClNS

>  <MolWeight> (385)
315.86022

>  <Cat> (385)
S1771

>  <Name> (385)
Chlorprothixene

>  <Synonyms> (385)
Cloxan, Taractan, Truxal

>  <Target> (385)
Dopamine Receptor

>  <Form> (385)
Free Base

>  <CAS> (385)
113-59-7

>  <URL> (385)
http://www.selleckchem.com/products/Chlorprothixene.html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/07302014132D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    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
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 N   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
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (386)
454

>  <Formula> (386)
C22H24N2O9

>  <MolWeight> (386)
460.43396

>  <Cat> (386)
S1773

>  <Name> (386)
Oxytetracycline (Terramycin)

>  <Synonyms> (386)
Terramycin, Liquamycin

>  <Target> (386)
NULL

>  <Form> (386)
Free Base

>  <CAS> (386)
79-57-2

>  <URL> (386)
http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/07302014132D

 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> (387)
455

>  <Formula> (387)
C5H5N5S

>  <MolWeight> (387)
167.1917

>  <Cat> (387)
S1774

>  <Name> (387)
Thioguanine

>  <Synonyms> (387)
6-Thioguanine

>  <Target> (387)
Others

>  <Form> (387)
Free Base

>  <CAS> (387)
154-42-7

>  <URL> (387)
http://www.selleckchem.com/products/Thioguanine.html

$$$$
Thiotepa.cdx
csChFnd80/07302014132D

 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> (388)
456

>  <Formula> (388)
C6H12N3PS

>  <MolWeight> (388)
189.218341

>  <Cat> (388)
S1775

>  <Name> (388)
Thiotepa (Thioplex)

>  <Synonyms> (388)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide 

>  <Target> (388)
Others

>  <Form> (388)
Free Base

>  <CAS> (388)
52-24-4

>  <URL> (388)
http://www.selleckchem.com/products/Thiotepa(Thioplex).html

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/07302014132D

 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> (389)
457

>  <Formula> (389)
C8H10N2S

>  <MolWeight> (389)
166.2434

>  <Cat> (389)
S1777

>  <Name> (389)
Ethionamide

>  <Synonyms> (389)
2-ethylthioisonicotinamide, Trecator SC, Amidazine 

>  <Target> (389)
Antifection

>  <Form> (389)
Free Base

>  <CAS> (389)
536-33-4

>  <URL> (389)
http://www.selleckchem.com/products/Ethionamide.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/07302014132D

 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> (390)
458

>  <Formula> (390)
C10H11F3N2O5

>  <MolWeight> (390)
296.1999496

>  <Cat> (390)
S1778

>  <Name> (390)
Trifluridine (Viroptic)

>  <Synonyms> (390)
Viroptic, Trifluorothymidine

>  <Target> (390)
NULL

>  <Form> (390)
Free Base

>  <CAS> (390)
70-00-8

>  <URL> (390)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/07302014132D

 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> (391)
459

>  <Formula> (391)
C8H12N4O5

>  <MolWeight> (391)
244.20468

>  <Cat> (391)
S1782

>  <Name> (391)
Azacitidine (Vidaza)

>  <Synonyms> (391)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (391)
DNA/RNA Synthesis

>  <Form> (391)
Free Base

>  <CAS> (391)
320-67-2

>  <URL> (391)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/07302014132D

 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> (392)
460

>  <Formula> (392)
C10H13N5O4

>  <MolWeight> (392)
267.24132

>  <Cat> (392)
S1784

>  <Name> (392)
Vidarabine (Vira-A)

>  <Synonyms> (392)
Vira-A

>  <Target> (392)
5-alpha Reductase 

>  <Form> (392)
Free Base

>  <CAS> (392)
5536-17-4

>  <URL> (392)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/07302014132D

 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
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (393)
461

>  <Formula> (393)
C32H32O13S

>  <MolWeight> (393)
656.65368

>  <Cat> (393)
S1787

>  <Name> (393)
Teniposide (Vumon)

>  <Synonyms> (393)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (393)
Topoisomerase

>  <Form> (393)
Free Base

>  <CAS> (393)
29767-20-2

>  <URL> (393)
http://www.selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/07302014132D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2209    2.2356    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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  7  8  1  0  0  0  0
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 10  5  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
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 17 18  2  0  0  0  0
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 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (394)
462

>  <Formula> (394)
C43H51N3O11

>  <MolWeight> (394)
785.87854

>  <Cat> (394)
S1790

>  <Name> (394)
Rifaximin (Xifaxan)

>  <Synonyms> (394)
Rifacol, Fatroximin

>  <Target> (394)
DNA/RNA Synthesis

>  <Form> (394)
Free Base

>  <CAS> (394)
80621-81-4

>  <URL> (394)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    0.0000    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 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> (395)
463

>  <Formula> (395)
C25H38O5

>  <MolWeight> (395)
418.56622

>  <Cat> (395)
S1792

>  <Name> (395)
Simvastatin (Zocor)

>  <Synonyms> (395)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (395)
HMG-CoA Reductase

>  <Form> (395)
Free Base

>  <CAS> (395)
79902-63-9

>  <URL> (395)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/07302014132D

 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> (396)
464

>  <Formula> (396)
C23H32N2O5

>  <MolWeight> (396)
416.51058

>  <Cat> (396)
S1793

>  <Name> (396)
Ramipril (Altace)

>  <Synonyms> (396)
Tritace

>  <Target> (396)
RAAS

>  <Form> (396)
Free Base

>  <CAS> (396)
87333-19-5

>  <URL> (396)
http://www.selleckchem.com/products/Ramipril(Altace).html

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/07302014132D

 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> (397)
465

>  <Formula> (397)
C20H21ClO4

>  <MolWeight> (397)
360.83134

>  <Cat> (397)
S1794

>  <Name> (397)
Fenofibrate (Tricor, Trilipix)

>  <Synonyms> (397)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (397)
NULL

>  <Form> (397)
Free Base

>  <CAS> (397)
49562-28-9

>  <URL> (397)
http://www.selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
RANEXA (ranolazine).cdx
csChFnd80/07302014132D

 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> (398)
466

>  <Formula> (398)
C24H33N3O4

>  <MolWeight> (398)
427.53652

>  <Cat> (398)
S1799

>  <Name> (398)
Ranolazine (Ranexa)

>  <Synonyms> (398)
Ranexa

>  <Target> (398)
Calcium Channel

>  <Form> (398)
Free Base

>  <CAS> (398)
95635-55-5

>  <URL> (398)
http://www.selleckchem.com/products/Ranolazine(Ranexa).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/07302014132D

 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> (399)
467

>  <Formula> (399)
C13H23ClN4O3S

>  <MolWeight> (399)
350.86472

>  <Cat> (399)
S1801

>  <Name> (399)
Ranitidine Hydrochloride

>  <Synonyms> (399)
AH19065

>  <Target> (399)
Histamine Receptor antagonist

>  <Form> (399)
Hydrochloride

>  <CAS> (399)
66357-59-3

>  <URL> (399)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acipimox.cdx
csChFnd80/07302014132D

 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> (400)
468

>  <Formula> (400)
C6H6N2O3

>  <MolWeight> (400)
154.12344

>  <Cat> (400)
S1806

>  <Name> (400)
Acipimox 

>  <Synonyms> (400)
K-9321, Olbemox, Olbetam

>  <Target> (400)
Others

>  <Form> (400)
Free Base

>  <CAS> (400)
51037-30-0

>  <URL> (400)
http://www.selleckchem.com/products/Acipimox.html

$$$$
Acyclovir.cdx
csChFnd80/07302014132D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    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  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  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (401)
469

>  <Formula> (401)
C8H11N5O3

>  <MolWeight> (401)
225.20464

>  <Cat> (401)
S1807

>  <Name> (401)
Acyclovir (Aciclovir)

>  <Synonyms> (401)
Aciclovir, Acycloguanosine, Zovirax 

>  <Target> (401)
Antifection

>  <Form> (401)
Free Base

>  <CAS> (401)
59277-89-3 

>  <URL> (401)
http://www.selleckchem.com/products/Acyclovir(Aciclovir).html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/07302014132D

 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> (402)
470

>  <Formula> (402)
C17H18N2O6

>  <MolWeight> (402)
346.33462

>  <Cat> (402)
S1808

>  <Name> (402)
Nifedipine (Adalat)

>  <Synonyms> (402)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia 

>  <Target> (402)
Calcium Channel

>  <Form> (402)
Free Base

>  <CAS> (402)
21829-25-4

>  <URL> (402)
http://www.selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/07302014132D

 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> (403)
471

>  <Formula> (403)
C6H9Cl2N7O

>  <MolWeight> (403)
266.08796

>  <Cat> (403)
S1811

>  <Name> (403)
Amiloride HCl

>  <Synonyms> (403)
N/A

>  <Target> (403)
Sodium Channel,Calcium Channel

>  <Form> (403)
Hydrochloride

>  <CAS> (403)
2016-88-8

>  <URL> (403)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
Amlodipine besylate.cdx
csChFnd80/07302014132D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9869    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (404)
474

>  <Formula> (404)
C26H31ClN2O8S

>  <MolWeight> (404)
567.05094

>  <Cat> (404)
S1813

>  <Name> (404)
Amlodipine besylate (Norvasc)

>  <Synonyms> (404)
N/A

>  <Target> (404)
Calcium Channel

>  <Form> (404)
Besylate

>  <CAS> (404)
111470-99-6

>  <URL> (404)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

$$$$
CEENU (lomustine).cdx
csChFnd80/07302014132D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (405)
476

>  <Formula> (405)
C9H16ClN3O2

>  <MolWeight> (405)
233.69524

>  <Cat> (405)
S1840

>  <Name> (405)
Lomustine (CeeNU)

>  <Synonyms> (405)
CCNU 

>  <Target> (405)
DNA/RNA Synthesis

>  <Form> (405)
Free Base

>  <CAS> (405)
13010-47-4

>  <URL> (405)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

$$$$
CHENIX (chenodiol).cdx
csChFnd80/07302014132D

 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
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    6.0580    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    6.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8101    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    8.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
  8 19  1  6  0  0  0
  5 20  1  1  0  0  0
  4 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
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (406)
477

>  <Formula> (406)
C24H40O4

>  <MolWeight> (406)
392.572

>  <Cat> (406)
S1843

>  <Name> (406)
Chenodeoxycholic acid

>  <Synonyms> (406)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid 

>  <Target> (406)
NULL

>  <Form> (406)
Free Base

>  <CAS> (406)
474-25-9 

>  <URL> (406)
http://www.selleckchem.com/products/Chenodeoxycholic-acid.html

$$$$
cimetidine.cdx
csChFnd80/07302014132D

 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> (407)
478

>  <Formula> (407)
C10H16N6S

>  <MolWeight> (407)
252.33924

>  <Cat> (407)
S1845

>  <Name> (407)
Cimetidine (Tagamet)

>  <Synonyms> (407)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil 

>  <Target> (407)
NULL

>  <Form> (407)
Free Base

>  <CAS> (407)
51481-61-9

>  <URL> (407)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
clemastine fumarate.cdx
csChFnd80/07302014132D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (408)
479

>  <Formula> (408)
C25H30ClNO5

>  <MolWeight> (408)
459.9624

>  <Cat> (408)
S1847

>  <Name> (408)
Clemastine Fumarate

>  <Synonyms> (408)
Tavist, Agasten 

>  <Target> (408)
Histamine Receptor

>  <Form> (408)
Fumarate

>  <CAS> (408)
14976-57-9

>  <URL> (408)
http://www.selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Daidzein.cdx
csChFnd80/07302014132D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (409)
480

>  <Formula> (409)
C15H10O4

>  <MolWeight> (409)
254.2375

>  <Cat> (409)
S1849

>  <Name> (409)
Daidzein

>  <Synonyms> (409)
N/A

>  <Target> (409)
Others

>  <Form> (409)
Free Base

>  <CAS> (409)
486-66-8 

>  <URL> (409)
http://www.selleckchem.com/products/Daidzein.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/07302014132D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (410)
482

>  <Formula> (410)
C6H7N3O

>  <MolWeight> (410)
137.13928

>  <Cat> (410)
S1937

>  <Name> (410)
Isoniazid (Tubizid)

>  <Synonyms> (410)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (410)
Angiogenesis

>  <Form> (410)
Free Base

>  <CAS> (410)
54-85-3

>  <URL> (410)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/07302014132D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (411)
483

>  <Formula> (411)
C18H20FN3O4

>  <MolWeight> (411)
361.3675032

>  <Cat> (411)
S1940

>  <Name> (411)
Levofloxacin (Levaquin)

>  <Synonyms> (411)
Fluoroquinolone

>  <Target> (411)
Topoisomerase

>  <Form> (411)
Free Base

>  <CAS> (411)
100986-85-4

>  <URL> (411)
http://www.selleckchem.com/products/Levofloxacin(Levaquin).html

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (412)
484

>  <Formula> (412)
C24H32N2O9

>  <MolWeight> (412)
492.51888

>  <Cat> (412)
S1941

>  <Name> (412)
Enalapril maleate (Vasotec)

>  <Synonyms> (412)
Glioten, Renitec 

>  <Target> (412)
Opioid Receptor

>  <Form> (412)
Maleate

>  <CAS> (412)
76095-16-4

>  <URL> (412)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/07302014132D

 13 14  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (413)
485

>  <Formula> (413)
C11H8O2

>  <MolWeight> (413)
172.18002

>  <Cat> (413)
S1949

>  <Name> (413)
Menadione

>  <Synonyms> (413)
Vitamin K3

>  <Target> (413)
DNA/RNA Synthesis,phosphatase

>  <Form> (413)
Free Base

>  <CAS> (413)
58-27-5

>  <URL> (413)
http://www.selleckchem.com/products/Menadione.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/07302014132D

 10  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (414)
486

>  <Formula> (414)
C4H12ClN5

>  <MolWeight> (414)
165.62458

>  <Cat> (414)
S1950

>  <Name> (414)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (414)
Glucophage, Riomet, Diabex

>  <Target> (414)
Others

>  <Form> (414)
Hydrochloride

>  <CAS> (414)
1115-70-4

>  <URL> (414)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/07302014132D

 16 18  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> (415)
487

>  <Formula> (415)
C12H8O4

>  <MolWeight> (415)
216.18952

>  <Cat> (415)
S1952

>  <Name> (415)
Methoxsalen (Oxsoralen)

>  <Synonyms> (415)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (415)
P450 (e.g. CYP17)

>  <Form> (415)
Free Base

>  <CAS> (415)
298-81-7

>  <URL> (415)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Miconazole nitrate.cdx
csChFnd80/07302014132D

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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (416)
488

>  <Formula> (416)
C18H15Cl4N3O4

>  <MolWeight> (416)
479.1414

>  <Cat> (416)
S1956

>  <Name> (416)
Miconazole nitrate

>  <Synonyms> (416)
Fungisdin, Albistat, Andergin, Daktacort

>  <Target> (416)
Antifection

>  <Form> (416)
Nitrate 

>  <CAS> (416)
22832-87-7

>  <URL> (416)
http://www.selleckchem.com/products/Miconazole-nitrate.html

$$$$
MYSOLINE (primidone).cdx
csChFnd80/07302014132D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  5 16  2  0  0  0  0
M  END
>  <Mol_ID> (417)
489

>  <Formula> (417)
C12H14N2O2

>  <MolWeight> (417)
218.25176

>  <Cat> (417)
S1965

>  <Name> (417)
Primidone (Mysoline)

>  <Synonyms> (417)
Mysoline, Neurosyn, Mylepsin

>  <Target> (417)
Sodium Channel

>  <Form> (417)
Free Base

>  <CAS> (417)
125-33-7

>  <URL> (417)
http://www.selleckchem.com/products/Primidone(Mysoline).html

$$$$
Nefiracetam.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (418)
490

>  <Formula> (418)
C14H18N2O2

>  <MolWeight> (418)
246.30492

>  <Cat> (418)
S1969

>  <Name> (418)
Nefiracetam (Translon)

>  <Synonyms> (418)
DM 9384, Translon, DZL-221

>  <Target> (418)
GABA Receptor

>  <Form> (418)
Free Base

>  <CAS> (418)
77191-36-7

>  <URL> (418)
http://www.selleckchem.com/products/Nefiracetam(Translon).html

$$$$
Nicorandil.cdx
csChFnd80/07302014132D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  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
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (419)
491

>  <Formula> (419)
C8H9N3O4

>  <MolWeight> (419)
211.17476

>  <Cat> (419)
S1971

>  <Name> (419)
Nicorandil (Ikorel)

>  <Synonyms> (419)
SG-75

>  <Target> (419)
Potassium Channel

>  <Form> (419)
Free Base

>  <CAS> (419)
65141-46-0

>  <URL> (419)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/07302014132D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (420)
492

>  <Formula> (420)
C32H37NO8

>  <MolWeight> (420)
563.63808

>  <Cat> (420)
S1972

>  <Name> (420)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (420)
Istubal

>  <Target> (420)
Estrogen/progestogen Receptor

>  <Form> (420)
Citrate

>  <CAS> (420)
54965-24-1

>  <URL> (420)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/07302014132D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  2  0  0  0  0
M  END
>  <Mol_ID> (421)
495

>  <Formula> (421)
C7H10N2OS

>  <MolWeight> (421)
170.2321

>  <Cat> (421)
S1988

>  <Name> (421)
Propylthiouracil

>  <Synonyms> (421)
6-n-Propylthiouracil

>  <Target> (421)
Others

>  <Form> (421)
Free Base

>  <CAS> (421)
51-52-5

>  <URL> (421)
http://www.selleckchem.com/products/Propylthiouracil.html

$$$$
untitled.cdx
csChFnd80/07302014132D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (422)
496

>  <Formula> (422)
C23H23ClFNO5

>  <MolWeight> (422)
447.8838232

>  <Cat> (422)
S2001

>  <Name> (422)
Elvitegravir (GS-9137)

>  <Synonyms> (422)
N/A 

>  <Target> (422)
Integrase 

>  <Form> (422)
Free Base

>  <CAS> (422)
697761-98-1

>  <URL> (422)
http://www.selleckchem.com/products/Elvitegravir.html

$$$$
untitled.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (423)
497

>  <Formula> (423)
C29H41F2N5O

>  <MolWeight> (423)
513.6655464

>  <Cat> (423)
S2003

>  <Name> (423)
Maraviroc

>  <Synonyms> (423)
UK-427857, Celsentri 

>  <Target> (423)
CCR5 

>  <Form> (423)
Free Base

>  <CAS> (423)
376348-65-1

>  <URL> (423)
http://www.selleckchem.com/products/Maraviroc.html

$$$$
Raltegravir.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (424)
498

>  <Formula> (424)
C20H21FN6O5

>  <MolWeight> (424)
444.4163432

>  <Cat> (424)
S2005

>  <Name> (424)
Raltegravir (MK-0518)

>  <Synonyms> (424)
Isentress 

>  <Target> (424)
Integrase

>  <Form> (424)
Free Base

>  <CAS> (424)
518048-05-0

>  <URL> (424)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (425)
499

>  <Formula> (425)
C12H13ClN4

>  <MolWeight> (425)
248.71142

>  <Cat> (425)
S2006

>  <Name> (425)
Pyrimethamine

>  <Synonyms> (425)
Daraprim

>  <Target> (425)
NULL

>  <Form> (425)
Free Base

>  <CAS> (425)
58-14-0

>  <URL> (425)
http://www.selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/07302014132D

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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> (426)
500

>  <Formula> (426)
C20H17FO3S

>  <MolWeight> (426)
356.4105832

>  <Cat> (426)
S2007

>  <Name> (426)
Sulindac (Clinoril)

>  <Synonyms> (426)
Clinoril, Aflodac, Sulreuma

>  <Target> (426)
NULL

>  <Form> (426)
Free Base

>  <CAS> (426)
38194-50-2

>  <URL> (426)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Silibinin.cdx
csChFnd80/07302014132D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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 13  8  1  1  0  0  0
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 17 13  1  0  0  0  0
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 19 20  2  0  0  0  0
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 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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 31 32  1  0  0  0  0
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 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (427)
503

>  <Formula> (427)
C25H22O10

>  <MolWeight> (427)
482.43618

>  <Cat> (427)
S2357

>  <Name> (427)
Silibinin (Silybin)

>  <Synonyms> (427)
Silybin

>  <Target> (427)
Others

>  <Form> (427)
Free Base

>  <CAS> (427)
22888-70-6

>  <URL> (427)
http://www.selleckchem.com/products/Silibinin(Silybin).html

$$$$
Silymarin.cdx
csChFnd80/07302014132D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  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  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (428)
504

>  <Formula> (428)
C25H22O10

>  <MolWeight> (428)
482.43618

>  <Cat> (428)
S2358

>  <Name> (428)
Silymarin (Silybin B)

>  <Synonyms> (428)
Silybin B, Silibinin B

>  <Target> (428)
NULL

>  <Form> (428)
Free Base

>  <CAS> (428)
65666-07-1

>  <URL> (428)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Sinomenine.cdx
csChFnd80/07302014132D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  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
  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
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  1  0  0  0  0
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  7 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (429)
505

>  <Formula> (429)
C19H23NO4

>  <MolWeight> (429)
329.39022

>  <Cat> (429)
S2359

>  <Name> (429)
Sinomenine (Cucoline)

>  <Synonyms> (429)
Cucoline, Kukoline, Coculine, Sabianine A 

>  <Target> (429)
Others

>  <Form> (429)
Free Base

>  <CAS> (429)
115-53-7

>  <URL> (429)
http://www.selleckchem.com/products/Sinomenine(Cucoline).html

$$$$
Tangeretin.cdx
csChFnd80/07302014132D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  6  1  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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  6 20  1  0  0  0  0
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 23 21  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (430)
507

>  <Formula> (430)
C20H20O7

>  <MolWeight> (430)
372.3686

>  <Cat> (430)
S2363

>  <Name> (430)
Tangeretin (Tangeritin)

>  <Synonyms> (430)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (430)
ROS

>  <Form> (430)
Free Base

>  <CAS> (430)
481-53-8

>  <URL> (430)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone IIA.cdx
csChFnd80/07302014132D

 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> (431)
509

>  <Formula> (431)
C19H18O3

>  <MolWeight> (431)
294.34442

>  <Cat> (431)
S2365

>  <Name> (431)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (431)
Tanshinone B, Tanshinone II

>  <Target> (431)
Lipase

>  <Form> (431)
Free Base

>  <CAS> (431)
568-72-9

>  <URL> (431)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/07302014132D

 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> (432)
511

>  <Formula> (432)
C33H42O19

>  <MolWeight> (432)
742.67518

>  <Cat> (432)
S2369

>  <Name> (432)
Troxerutin

>  <Synonyms> (432)
Trihydroxyethylrutin, Troxerutin

>  <Target> (432)
Thrombin

>  <Form> (432)
Free Base

>  <CAS> (432)
7085-55-4

>  <URL> (432)
http://www.selleckchem.com/products/Troxerutin.html

$$$$
Ursolic acid.cdx
csChFnd80/07302014132D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 19 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  1  0  0  0
 18 29  1  1  0  0  0
  9 30  1  1  0  0  0
  5 31  1  1  0  0  0
  2 32  1  1  0  0  0
  4 33  1  6  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
 21 36  1  6  0  0  0
M  END
>  <Mol_ID> (433)
512

>  <Formula> (433)
C30H48O3

>  <MolWeight> (433)
456.70032

>  <Cat> (433)
S2370

>  <Name> (433)
Ursolic acid (Malol)

>  <Synonyms> (433)
Malol, Prunol, Urson

>  <Target> (433)
Others

>  <Form> (433)
Free Base

>  <CAS> (433)
77-52-1

>  <URL> (433)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
5-HTP.cdx
csChFnd80/07302014132D

 16 17  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
    4.4622    4.8963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8933    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    7.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    6.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    4.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (434)
516

>  <Formula> (434)
C11H12N2O3

>  <MolWeight> (434)
220.22458

>  <Cat> (434)
S2374

>  <Name> (434)
5-hydroxytryptophan (5-HTP)

>  <Synonyms> (434)
N/A 

>  <Target> (434)
Others

>  <Form> (434)
Free Base

>  <CAS> (434)
56-69-9

>  <URL> (434)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

$$$$
D-Mannitol.cdx
csChFnd80/07302014132D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6415    3.5000    0.0000 O   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
  1  2  1  0  0  0  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
  3  9  1  6  0  0  0
  6 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5 12  1  1  0  0  0
M  END
>  <Mol_ID> (435)
523

>  <Formula> (435)
C6H14O6

>  <MolWeight> (435)
182.17176

>  <Cat> (435)
S2381

>  <Name> (435)
D-Mannitol (Osmitrol)

>  <Synonyms> (435)
Mannitol, Osmitrol, Osmofundin

>  <Target> (435)
Others

>  <Form> (435)
Free Base

>  <CAS> (435)
69-65-8 

>  <URL> (435)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

$$$$
Gastrodin.cdx
csChFnd80/07302014132D

 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
    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
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  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
    2.4207    5.5903    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
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   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
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    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
    1.2124    6.2879    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  1  0  0  0
  6  8  1  1  0  0  0
  2  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  6  0  0  0
  3 19  1  6  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (436)
524

>  <Formula> (436)
C13H18O7

>  <MolWeight> (436)
286.27782

>  <Cat> (436)
S2383

>  <Name> (436)
Gastrodin (Gastrodine)

>  <Synonyms> (436)
Gastrodine

>  <Target> (436)
Others

>  <Form> (436)
Free Base

>  <CAS> (436)
62499-27-8 

>  <URL> (436)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Indirubin.cdx
csChFnd80/07302014132D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  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
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (437)
527

>  <Formula> (437)
C16H10N2O2

>  <MolWeight> (437)
262.2628

>  <Cat> (437)
S2386

>  <Name> (437)
Indirubin

>  <Synonyms> (437)
N/A

>  <Target> (437)
GSK-3

>  <Form> (437)
Free Base

>  <CAS> (437)
479-41-4 

>  <URL> (437)
http://www.selleckchem.com/products/Indirubin.html

$$$$
L-carnitine.cdx
csChFnd80/07302014132D

 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> (438)
529

>  <Formula> (438)
C7H15NO3

>  <MolWeight> (438)
161.1989

>  <Cat> (438)
S2388

>  <Name> (438)
L-carnitine (Levocarnitine)

>  <Synonyms> (438)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (438)
Others

>  <Form> (438)
quaternary-N  salt

>  <CAS> (438)
541-15-1

>  <URL> (438)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/07302014132D

 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> (439)
530

>  <Formula> (439)
C27H34O14

>  <MolWeight> (439)
582.55046

>  <Cat> (439)
S2389

>  <Name> (439)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (439)
Naringin DC

>  <Target> (439)
Phospholipase (e.g. PLA)

>  <Form> (439)
Free Base

>  <CAS> (439)
18916-17-1

>  <URL> (439)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/07302014132D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6903    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (440)
532

>  <Formula> (440)
C34H56N2O12

>  <MolWeight> (440)
684.81464

>  <Cat> (440)
S1856

>  <Name> (440)
Metoprolol tartrate

>  <Synonyms> (440)
N/A

>  <Target> (440)
Adrenergic Receptor

>  <Form> (440)
Tartrate

>  <CAS> (440)
392-17-7

>  <URL> (440)
http://www.selleckchem.com/products/metoprolol-tartrate.html

$$$$
Nimesulide.cdx
csChFnd80/07302014132D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (441)
533

>  <Formula> (441)
C13H12N2O5S

>  <MolWeight> (441)
308.30978

>  <Cat> (441)
S2040

>  <Name> (441)
Nimesulide

>  <Synonyms> (441)
N/A

>  <Target> (441)
COX

>  <Form> (441)
Free Base

>  <CAS> (441)
51803-78-2

>  <URL> (441)
http://www.selleckchem.com/products/nimesulide.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/07302014132D

 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
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4453    0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5371    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9371    3.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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> (442)
534

>  <Formula> (442)
C12H19NO10

>  <MolWeight> (442)
337.27996

>  <Cat> (442)
S2615

>  <Name> (442)
Noradrenaline bitartrate monohydrate (Levoph

>  <Synonyms> (442)
N/A 

>  <Target> (442)
Adrenergic Receptor

>  <Form> (442)
bitartrate monohydrate

>  <CAS> (442)
108341-18-0

>  <URL> (442)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Orphenadrine citrate.cdx
csChFnd80/07302014132D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.8098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6500    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553    2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8341    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604    1.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  4  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (443)
535

>  <Formula> (443)
C24H31NO8

>  <MolWeight> (443)
461.50484

>  <Cat> (443)
S2054

>  <Name> (443)
Orphenadrine citrate (Norflex)

>  <Synonyms> (443)
N/A 

>  <Target> (443)
AChR

>  <Form> (443)
Citrate

>  <CAS> (443)
4682-36-4

>  <URL> (443)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/07302014132D

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.7229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    7.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  3 19  1  0  0  0  0
 11 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7  8  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 26  1  0  0  0  0
 13 27  1  6  0  0  0
 18 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  6  0  0  0
  9 32  1  6  0  0  0
 10 33  1  1  0  0  0
 10 34  1  6  0  0  0
 12 35  1  6  0  0  0
M  END
>  <Mol_ID> (444)
536

>  <Formula> (444)
C22H28N2O11

>  <MolWeight> (444)
496.46452

>  <Cat> (444)
S2052

>  <Name> (444)
Oxytetracycline dihydrate

>  <Synonyms> (444)
N/A

>  <Target> (444)
Others

>  <Form> (444)
Dihydrate

>  <CAS> (444)
6153-64-6

>  <URL> (444)
http://www.selleckchem.com/products/oxytetracycline-dihydrate.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/07302014132D

 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> (445)
537

>  <Formula> (445)
C19H21ClN2O3S

>  <MolWeight> (445)
392.89964

>  <Cat> (445)
S2046

>  <Name> (445)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (445)
N/A 

>  <Target> (445)
P450 (e.g. CYP17)

>  <Form> (445)
Hydrochloride

>  <CAS> (445)
112529-15-4

>  <URL> (445)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
Pramiracetam.cdx
csChFnd80/07302014132D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    3.5568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  1 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
M  END
>  <Mol_ID> (446)
538

>  <Formula> (446)
C14H27N3O2

>  <MolWeight> (446)
269.38308

>  <Cat> (446)
S2594

>  <Name> (446)
Pramiracetam

>  <Synonyms> (446)
N/A

>  <Target> (446)
Others

>  <Form> (446)
Free Base

>  <CAS> (446)
68497-62-1

>  <URL> (446)
http://www.selleckchem.com/products/pramiracetam.html

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/07302014132D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    3.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4558    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  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  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (447)
540

>  <Formula> (447)
C13H21ClN6O4

>  <MolWeight> (447)
360.79664

>  <Cat> (447)
S1876

>  <Name> (447)
Valaciclovir HCl

>  <Synonyms> (447)
N/A

>  <Target> (447)
Antifection

>  <Form> (447)
Hydrochloride

>  <CAS> (447)
124832-27-5 

>  <URL> (447)
http://www.selleckchem.com/products/valaciclovir-hcl.html

$$$$

csChFnd80/07302014132D

 75 80  0  0  0  0  0  0  0  0999 V2000
   13.7118   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9242   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1366   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1366   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9242   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4994   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3490   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5614   -4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7739   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7739   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9864   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1988   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1988   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9864   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745   -6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2248   -6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -7.6999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -6.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -8.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5303   -7.4326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3532   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5303   -5.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9629   -8.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3323   -9.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3222   -8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7649  -10.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743  -11.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3951  -14.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6075  -14.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8199  -12.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6075  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0323  -14.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4572  -16.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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913376-83-7 

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>  <URL> (450)
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802539-81-7

>  <URL> (451)
http://www.selleckchem.com/products/pha-848125.html

$$$$
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Onalespib (AT13387)

>  <Synonyms> (452)
N/A

>  <Target> (452)
HSP

>  <Form> (452)
Free Base

>  <CAS> (452)
912999-49-6

>  <URL> (452)
http://www.selleckchem.com/products/at13387.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/07302014132D

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Ganetespib (STA-9090)

>  <Synonyms> (453)
N/A 

>  <Target> (453)
HSP

>  <Form> (453)
Free Base

>  <CAS> (453)
888216-25-9

>  <URL> (453)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
Lapatinib freebase.cdx
csChFnd80/07302014132D

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Lapatinib

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>  <Target> (454)
EGFR, HER2

>  <Form> (454)
Free Base

>  <CAS> (454)
231277-92-2

>  <URL> (454)
http://www.selleckchem.com/products/lapatinib.html

$$$$
MK-8245.cdx
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M  END
>  <Mol_ID> (455)
554

>  <Formula> (455)
C17H16BrFN6O4

>  <MolWeight> (455)
467.2491432

>  <Cat> (455)
S1158

>  <Name> (455)
MK-8245

>  <Synonyms> (455)
N/A

>  <Target> (455)
Dehydrogenase

>  <Form> (455)
Free Base

>  <CAS> (455)
1030612-90-8

>  <URL> (455)
http://www.selleckchem.com/products/mk-8245.html

$$$$
NVP-BGT226.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (456)
555

>  <Formula> (456)
C32H29F3N6O6

>  <MolWeight> (456)
650.6044696

>  <Cat> (456)
S2749

>  <Name> (456)
NVP-BGT226

>  <Synonyms> (456)
N/A 

>  <Target> (456)
PI3K, mTOR

>  <Form> (456)
Maleate

>  <CAS> (456)
1245537-68-1

>  <URL> (456)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
PA-824.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (457)
556

>  <Formula> (457)
C14H12F3N3O5

>  <MolWeight> (457)
359.2573896

>  <Cat> (457)
S1162

>  <Name> (457)
PA-824

>  <Synonyms> (457)
N/A

>  <Target> (457)
Antifection

>  <Form> (457)
Free Base

>  <CAS> (457)
187235-37-6

>  <URL> (457)
http://www.selleckchem.com/products/pa-824.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (458)
559

>  <Formula> (458)
C25H30ClI2NO3

>  <MolWeight> (458)
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S1979

>  <Name> (458)
Amiodarone HCl

>  <Synonyms> (458)
N/A

>  <Target> (458)
Potassium Channel

>  <Form> (458)
Hydrochloride

>  <CAS> (458)
19774-82-4

>  <URL> (458)
http://www.selleckchem.com/products/amiodarone-hcl.html

$$$$
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561

>  <Formula> (459)
C30H42N2O9

>  <MolWeight> (459)
574.66248

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S2685

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KW-2478

>  <Synonyms> (459)
N/A

>  <Target> (459)
HSP

>  <Form> (459)
Free Base

>  <CAS> (459)
819812-04-9

>  <URL> (459)
http://www.selleckchem.com/products/kw-2478.html

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ARQ-197.cdx
csChFnd80/07302014132D

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563

>  <Formula> (460)
C23H19N3O2

>  <MolWeight> (460)
369.41586

>  <Cat> (460)
S2753

>  <Name> (460)
ARQ 197 (Tivantinib)

>  <Synonyms> (460)
N/A 

>  <Target> (460)
c-Met

>  <Form> (460)
Free Base

>  <CAS> (460)
905854-02-6

>  <URL> (460)
http://www.selleckchem.com/products/arq-197.html

$$$$
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>  <Mol_ID> (461)
564

>  <Formula> (461)
C23H26IN7O2S

>  <MolWeight> (461)
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>  <Cat> (461)
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>  <Name> (461)
BX-795

>  <Synonyms> (461)
N/A

>  <Target> (461)
PDK-1, IKK

>  <Form> (461)
Free Base

>  <CAS> (461)
702675-74-9

>  <URL> (461)
http://www.selleckchem.com/products/bx-795.html

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M  END
>  <Mol_ID> (467)
572

>  <Formula> (467)
C24H25FO5S

>  <MolWeight> (467)
444.5157032

>  <Cat> (467)
S2760

>  <Name> (467)
Canagliflozin

>  <Synonyms> (467)
N/A

>  <Target> (467)
SGLT 

>  <Form> (467)
Free Base

>  <CAS> (467)
842133-18-0

>  <URL> (467)
http://www.selleckchem.com/products/canagliflozin.html

$$$$
CUDC-907.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (468)
573

>  <Formula> (468)
C23H24N8O4S

>  <MolWeight> (468)
508.55286

>  <Cat> (468)
S2759

>  <Name> (468)
CUDC-907

>  <Synonyms> (468)
N/A

>  <Target> (468)
HDAC, PI3K

>  <Form> (468)
Free Base

>  <CAS> (468)
1339928-25-4

>  <URL> (468)
http://www.selleckchem.com/products/cudc-907.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (469)
574

>  <Formula> (469)
C27H33FN6O7

>  <MolWeight> (469)
572.5853232

>  <Cat> (469)
S2769

>  <Name> (469)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Synonyms> (469)
CHIR-258 Dilactic acid 

>  <Target> (469)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (469)
Dilactic Acid 

>  <CAS> (469)
852433-84-2

>  <URL> (469)
http://www.selleckchem.com/products/dovitinib.html

$$$$
AST-1306.cdx
csChFnd80/07302014132D

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95809-78-2

>  <URL> (475)
http://www.selleckchem.com/products/cpi-613.html

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Cannabinoid Receptor

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666260-75-9

>  <URL> (476)
http://www.selleckchem.com/products/gw-842166x.html

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213261-59-7

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TAK-285

>  <Synonyms> (479)
N/A

>  <Target> (479)
EGFR, HER2

>  <Form> (479)
Free Base

>  <CAS> (479)
871026-44-7

>  <URL> (479)
http://www.selleckchem.com/products/tak-285.html

$$$$
A-803467.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (480)
588

>  <Formula> (480)
C19H16ClNO4

>  <MolWeight> (480)
357.78764

>  <Cat> (480)
S2785

>  <Name> (480)
A-803467

>  <Synonyms> (480)
N/A 

>  <Target> (480)
Sodium Channel 

>  <Form> (480)
Free Base

>  <CAS> (480)
944261-79-4

>  <URL> (480)
http://www.selleckchem.com/products/a-803467.html

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (481)
589

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C19H17ClN2O3

>  <MolWeight> (481)
356.80288

>  <Cat> (481)
S2787

>  <Name> (481)
Laquinimod (ABR-215062)

>  <Synonyms> (481)
N/A 

>  <Target> (481)
Immunology & Inflammation related

>  <Form> (481)
Free Base

>  <CAS> (481)
248281-84-7

>  <URL> (481)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (482)
591

>  <Formula> (482)
C20H24N4O4

>  <MolWeight> (482)
384.42896

>  <Cat> (482)
S2790

>  <Name> (482)
Istradefylline (KW-6002)

>  <Synonyms> (482)
N/A

>  <Target> (482)
Adenosine Receptor

>  <Form> (482)
Free Base

>  <CAS> (482)
155270-99-8

>  <URL> (482)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/07302014132D

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Cannabinoid Receptor 

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Free Base

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168273-06-1

>  <URL> (484)
http://www.selleckchem.com/products/rimonabant-sr141716.html

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csChFnd80/07302014132D

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183133-96-2

>  <URL> (485)
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csChFnd80/07302014132D

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84057-84-1

>  <URL> (486)
http://www.selleckchem.com/products/lamotrigine.html

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csChFnd80/07302014132D

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M  END
>  <Mol_ID> (487)
601

>  <Formula> (487)
C25H22N6O2

>  <MolWeight> (487)
438.48118

>  <Cat> (487)
S2791

>  <Name> (487)
Sotrastaurin (AEB071)

>  <Synonyms> (487)
N/A 

>  <Target> (487)
PKC 

>  <Form> (487)
Free Base

>  <CAS> (487)
425637-18-9

>  <URL> (487)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
csChFnd80/07302014132D

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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (488)
603

>  <Formula> (488)
C27H31Br2ClN4O2

>  <MolWeight> (488)
638.82164

>  <Cat> (488)
S2797

>  <Name> (488)
Lonafarnib (SCH66336)

>  <Synonyms> (488)
N/A 

>  <Target> (488)
Transferase

>  <Form> (488)
Free Base

>  <CAS> (488)
193275-84-2

>  <URL> (488)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Bindarit.cdx
csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (489)
607

>  <Formula> (489)
C19H20N2O3

>  <MolWeight> (489)
324.3737

>  <Cat> (489)
S3032

>  <Name> (489)
Bindarit

>  <Synonyms> (489)
N/A 

>  <Target> (489)
Others

>  <Form> (489)
Free Base

>  <CAS> (489)
130641-38-2

>  <URL> (489)
http://www.selleckchem.com/products/bindarit.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/07302014132D

 29 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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
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 10  6  1  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (490)
608

>  <Formula> (490)
C26H32N2O

>  <MolWeight> (490)
388.54508

>  <Cat> (490)
S2803

>  <Name> (490)
Galeterone (TOK-001)

>  <Synonyms> (490)
VN124-1 

>  <Target> (490)
Androgen Receptor, P450

>  <Form> (490)
Free Base

>  <CAS> (490)
851983-85-2

>  <URL> (490)
http://www.selleckchem.com/products/galeterone-tok-001.html

$$$$
Aminoglutethimide .cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    3.9942    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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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
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (491)
609

>  <Formula> (491)
C13H16N2O2

>  <MolWeight> (491)
232.27834

>  <Cat> (491)
S1672

>  <Name> (491)
Aminoglutethimide (Cytadren)

>  <Synonyms> (491)
N/A

>  <Target> (491)
Aromatase

>  <Form> (491)
Free Base

>  <CAS> (491)
125-84-8

>  <URL> (491)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (492)
610

>  <Formula> (492)
C41H42N4O8

>  <MolWeight> (492)
718.79418

>  <Cat> (492)
S1786

>  <Name> (492)
Verteporfin (Visudyne)

>  <Synonyms> (492)
Visudyne

>  <Target> (492)
5-alpha Reductase 

>  <Form> (492)
Free Base

>  <CAS> (492)
129497-78-5

>  <URL> (492)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (493)
611

>  <Formula> (493)
C38H54N6O11S

>  <MolWeight> (493)
802.93396

>  <Cat> (493)
S1457

>  <Name> (493)
Atazanavir sulfate

>  <Synonyms> (493)
BMS-232632-05, Reyataz 

>  <Target> (493)
HIV Protease

>  <Form> (493)
Sulfate

>  <CAS> (493)
229975-97-7

>  <URL> (493)
http://www.selleckchem.com/products/Atazanavir.html

$$$$
AZD4547.cdx
csChFnd80/07302014132D

 34 37  0  0  0  0  0  0  0  0999 V2000
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    6.2879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 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
M  END
>  <Mol_ID> (498)
621

>  <Formula> (498)
C15H15N3O2

>  <MolWeight> (498)
269.2985

>  <Cat> (498)
S2818

>  <Name> (498)
CI994 (Tacedinaline)

>  <Synonyms> (498)
PD-123654 

>  <Target> (498)
HDAC

>  <Form> (498)
Free Base

>  <CAS> (498)
112522-64-2

>  <URL> (498)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Pravastatin sodium.cdx
csChFnd80/07302014132D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    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
    4.8371    4.1951    0.0000 O   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
    2.4165    4.1976    0.0000 C   0  0  1  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    4.8951    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
    3.6247    6.2903    0.0000 O   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
    9.6869    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3158    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   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
   12.1075    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (499)
622

>  <Formula> (499)
C23H35NaO7

>  <MolWeight> (499)
446.50957

>  <Cat> (499)
S3036

>  <Name> (499)
Pravastatin sodium

>  <Synonyms> (499)
Selektine 

>  <Target> (499)
HMG-CoA Reductase

>  <Form> (499)
Free Base

>  <CAS> (499)
81131-70-6

>  <URL> (499)
http://www.selleckchem.com/products/pravastatin-pravachol.html

$$$$
Daunomycin HCL.cdx
csChFnd80/07302014132D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    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
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (500)
623

>  <Formula> (500)
C27H30ClNO10

>  <MolWeight> (500)
563.9808

>  <Cat> (500)
S3035

>  <Name> (500)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (500)
N/A 

>  <Target> (500)
Telomerase

>  <Form> (500)
Hydrochloride

>  <CAS> (500)
23541-50-6

>  <URL> (500)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/07302014132D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1927    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
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (501)
624

>  <Formula> (501)
C23H25ClN6O3

>  <MolWeight> (501)
468.936

>  <Cat> (501)
S2820

>  <Name> (501)
NVP-TAE226

>  <Synonyms> (501)
N/A 

>  <Target> (501)
FAK

>  <Form> (501)
Free Base

>  <CAS> (501)
761437-28-9

>  <URL> (501)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (502)
625

>  <Formula> (502)
C15H10O7

>  <MolWeight> (502)
302.2357

>  <Cat> (502)
S2391

>  <Name> (502)
Quercetin (Sophoretin)

>  <Synonyms> (502)
Meletin, Quercetine

>  <Target> (502)
PI3K, PKC, Src, Sirtuin

>  <Form> (502)
Free Base

>  <CAS> (502)
117-39-5

>  <URL> (502)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Sorbitol.cdx
csChFnd80/07302014132D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   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
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (503)
627

>  <Formula> (503)
C6H14O6

>  <MolWeight> (503)
182.17176

>  <Cat> (503)
S2393

>  <Name> (503)
Sorbitol (Glucitol)

>  <Synonyms> (503)
Glucitol 

>  <Target> (503)
Others

>  <Form> (503)
Free Base

>  <CAS> (503)
50-70-4 

>  <URL> (503)
http://www.selleckchem.com/products/Sorbitol(Glucitol).html

$$$$
Naringenin.cdx
csChFnd80/07302014132D

 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> (504)
628

>  <Formula> (504)
C15H12O5

>  <MolWeight> (504)
272.25278

>  <Cat> (504)
S2394

>  <Name> (504)
Naringenin

>  <Synonyms> (504)
N/A

>  <Target> (504)
P450

>  <Form> (504)
Free Base

>  <CAS> (504)
480-41-1

>  <URL> (504)
http://www.selleckchem.com/products/Naringenin.html

$$$$
Pramipexole.cdx
csChFnd80/07302014132D

 17 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    4.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    4.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    2.5421    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
  1  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
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (505)
631

>  <Formula> (505)
C10H21Cl2N3OS

>  <MolWeight> (505)
302.26424

>  <Cat> (505)
S2011

>  <Name> (505)
Pramipexole dihydrochloride monohydrate 

>  <Synonyms> (505)
Mirapex 

>  <Target> (505)
Dopamine Receptor

>  <Form> (505)
Dihydrochloride monohydrate

>  <CAS> (505)
191217-81-9

>  <URL> (505)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/07302014132D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (506)
633

>  <Formula> (506)
C33H34N6O6

>  <MolWeight> (506)
610.65966

>  <Cat> (506)
S2037

>  <Name> (506)
Candesartan cilexetil (Atacand)

>  <Synonyms> (506)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (506)
RAAS

>  <Form> (506)
Free Base

>  <CAS> (506)
145040-37-5

>  <URL> (506)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
dextrose.cdx
csChFnd80/07302014132D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   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
    3.6415    3.5000    0.0000 O   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
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    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
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  7 12  2  0  0  0  0
M  END
>  <Mol_ID> (507)
634

>  <Formula> (507)
C6H12O6

>  <MolWeight> (507)
180.15588

>  <Cat> (507)
S2123

>  <Name> (507)
Dextrose (D-glucose)

>  <Synonyms> (507)
D-glucose, Grape sugar 

>  <Target> (507)
Others

>  <Form> (507)
Free Base

>  <CAS> (507)
50-99-7

>  <URL> (507)
http://www.selleckchem.com/products/Dextrose(D-glucose).html

$$$$
Naftopidil.cdx
csChFnd80/07302014132D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (508)
637

>  <Formula> (508)
C24H28N2O3

>  <MolWeight> (508)
392.49072

>  <Cat> (508)
S2126

>  <Name> (508)
Naftopidil (Flivas)

>  <Synonyms> (508)
KT-611, BM-15275 

>  <Target> (508)
Adrenergic Receptor

>  <Form> (508)
Free Base

>  <CAS> (508)
57149-07-2

>  <URL> (508)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/07302014132D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (509)
638

>  <Formula> (509)
C16H21NO3

>  <MolWeight> (509)
275.34284

>  <Cat> (509)
S2127

>  <Name> (509)
S-(+)-Rolipram

>  <Synonyms> (509)
N/A

>  <Target> (509)
PDE

>  <Form> (509)
Free Base

>  <CAS> (509)
85416-73-5

>  <URL> (509)
http://www.selleckchem.com/products/sRolipram.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/07302014132D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   14.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   14.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151   13.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265   13.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265   11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864   12.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058   12.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040   10.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    7.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    8.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    8.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    5.2304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864    6.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698    5.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058    6.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040    3.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    8.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  6  0  0  0
 22 27  1  1  0  0  0
 19 28  1  1  0  0  0
 23 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 32  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 34  1  6  0  0  0
 45 50  1  1  0  0  0
 42 51  1  1  0  0  0
 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (510)
639

>  <Formula> (510)
C34H50N2O11S

>  <MolWeight> (510)
694.8326

>  <Cat> (510)
S2130

>  <Name> (510)
Atropine sulfate monohydrate

>  <Synonyms> (510)
Tropine 

>  <Target> (510)
AChR

>  <Form> (510)
Sulfate monohydrate

>  <CAS> (510)
5908-99-6

>  <URL> (510)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/07302014132D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 Cl  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
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   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
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 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
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162401-32-3

>  <URL> (511)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

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csChFnd80/07302014132D

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>  <Target> (512)
VEGFR

>  <Form> (512)
Free Base

>  <CAS> (512)
417716-92-8

>  <URL> (512)
http://www.selleckchem.com/products/E7080.html

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csChFnd80/07302014132D

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642

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C16H17FIN3O4

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S2134

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AZD8330

>  <Synonyms> (513)
N/A 

>  <Target> (513)
MEK

>  <Form> (513)
Free Base

>  <CAS> (513)
869357-68-6

>  <URL> (513)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

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Biotin.cdx
csChFnd80/07302014132D

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C10H16N2O3S

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S3130

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Biotin (Vitamin B7)

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N/A

>  <Target> (514)
Vitamin

>  <Form> (514)
Free Base

>  <CAS> (514)
58-85-5

>  <URL> (514)
http://www.selleckchem.com/products/biotin-vitamin-b7.html

$$$$
Dexamethasone acetate.cdx
csChFnd80/07302014132D

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644

>  <Formula> (515)
C24H31FO6

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>  <Cat> (515)
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>  <Name> (515)
Dexamethasone acetate

>  <Synonyms> (515)
N/A

>  <Target> (515)
IL Receptor,Autophagy

>  <Form> (515)
Free Base

>  <CAS> (515)
1177-87-3

>  <URL> (515)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
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csChFnd80/07302014132D

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   10.1322    8.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3446    9.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1683    7.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7209    4.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4818    6.3443    0.0000 C   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
    2.4165    0.0000    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
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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  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
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 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
 22 23  3  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  1  0  0  0
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 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (516)
645

>  <Formula> (516)
C24H32O4

>  <MolWeight> (516)
384.50848

>  <Cat> (516)
S3160

>  <Name> (516)
Ethynodiol diacetate

>  <Synonyms> (516)
N/A 

>  <Target> (516)
Estrogen/progestogen Receptor

>  <Form> (516)
Free Base

>  <CAS> (516)
297-76-7

>  <URL> (516)
http://www.selleckchem.com/products/ethynodiol-diacetate.html

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/07302014132D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.3000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.7745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0000    1.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5920    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3  5  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
 13 18  1  0  0  0  0
 11 12  1  0  0  0  0
  3 11  1  1  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (517)
646

>  <Formula> (517)
C17H22ClNO

>  <MolWeight> (517)
291.81568

>  <Cat> (517)
S3175

>  <Name> (517)
Atomoxetine HCl

>  <Synonyms> (517)
N/A 

>  <Target> (517)
5-HT Receptor

>  <Form> (517)
hydrochloride

>  <CAS> (517)
82248-59-7

>  <URL> (517)
http://www.selleckchem.com/products/atomoxetine-hydrochloride.html

$$$$
GSK 1292263.cdx
csChFnd80/07302014132D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.0436    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9115    3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2373    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9629    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4501    2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1757    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5823    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2563    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5309    3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1243    3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6558    2.2418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6855    0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0553    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378    2.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6254    1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0318    1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739    4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7435    1.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  7  2  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 13 16  1  0  0  0  0
 10 13  1  0  0  0  0
  1  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 25  1  0  0  0  0
 31 30  1  0  0  0  0
 30 32  1  0  0  0  0
 27 30  1  0  0  0  0
 19 29  1  0  0  0  0
 18 22  1  0  0  0  0
 17 18  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (518)
648

>  <Formula> (518)
C23H28N4O4S

>  <MolWeight> (518)
456.55782

>  <Cat> (518)
S2149

>  <Name> (518)
GSK1292263

>  <Synonyms> (518)
N/A

>  <Target> (518)
GPR 

>  <Form> (518)
Free Base

>  <CAS> (518)
1032823-75-8

>  <URL> (518)
http://www.selleckchem.com/products/GSK1292263.html

$$$$
Methenamine.cdx
csChFnd80/07302014132D

 10 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 N   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
    3.5547    1.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    3.4046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    2.0523    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
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (519)
649

>  <Formula> (519)
C6H12N4

>  <MolWeight> (519)
140.18628

>  <Cat> (519)
S3139

>  <Name> (519)
Methenamine (Mandelamine)

>  <Synonyms> (519)
N/A 

>  <Target> (519)
Antifection

>  <Form> (519)
Free Base

>  <CAS> (519)
100-97-0 

>  <URL> (519)
http://www.selleckchem.com/products/methenamine-mandelamine.html

$$$$
Moguisteine.cdx
csChFnd80/07302014132D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2870    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3663    2.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0752    4.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    4.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3315    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  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 15  1  0  0  0  0
 15 11  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (520)
650

>  <Formula> (520)
C16H21NO5S

>  <MolWeight> (520)
339.40664

>  <Cat> (520)
S3104

>  <Name> (520)
Moguisteine

>  <Synonyms> (520)
N/A 

>  <Target> (520)
Others

>  <Form> (520)
Free Base

>  <CAS> (520)
119637-67-1

>  <URL> (520)
http://www.selleckchem.com/products/moguisteine.html

$$$$
Nadifloxacin.cdx
csChFnd80/07302014132D

 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
    3.6373    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4259    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243    0.0006    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  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 11 12  1  0  0  0  0
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  1 11  2  0  0  0  0
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (521)
651

>  <Formula> (521)
C19H21FN2O4

>  <MolWeight> (521)
360.3794432

>  <Cat> (521)
S3105

>  <Name> (521)
Nadifloxacin

>  <Synonyms> (521)
Nadixa 

>  <Target> (521)
Antifection

>  <Form> (521)
Free Base

>  <CAS> (521)
124858-35-1

>  <URL> (521)
http://www.selleckchem.com/products/nadifloxacin.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/07302014132D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (522)
652

>  <Formula> (522)
C20H24ClN

>  <MolWeight> (522)
313.86426

>  <Cat> (522)
S3183

>  <Name> (522)
Amitriptyline HCl 

>  <Synonyms> (522)
N/A 

>  <Target> (522)
5-HT Receptor

>  <Form> (522)
hydrochloride

>  <CAS> (522)
549-18-8

>  <URL> (522)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

$$$$
LDE225.cdx
csChFnd80/07302014132D

 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
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    3.4976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.8662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    8.6662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 12  7  1  0  0  0  0
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 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (523)
653

>  <Formula> (523)
C26H26F3N3O3

>  <MolWeight> (523)
485.4981496

>  <Cat> (523)
S2151

>  <Name> (523)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (523)
N/A 

>  <Target> (523)
Smoothened

>  <Form> (523)
Free Base

>  <CAS> (523)
956697-53-3

>  <URL> (523)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Dabigatran etexilate.cdx
csChFnd80/07302014132D

 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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M  END
>  <Mol_ID> (524)
654

>  <Formula> (524)
C34H41N7O5

>  <MolWeight> (524)
627.73324

>  <Cat> (524)
S2154

>  <Name> (524)
BIBR-1048 (Dabigatran)

>  <Synonyms> (524)
N/A 

>  <Target> (524)
Thrombin

>  <Form> (524)
Free Base

>  <CAS> (524)
211915-06-9

>  <URL> (524)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$
KW2449.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (525)
655

>  <Formula> (525)
C20H20N4O

>  <MolWeight> (525)
332.399

>  <Cat> (525)
S2158

>  <Name> (525)
KW 2449

>  <Synonyms> (525)
N/A

>  <Target> (525)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (525)
Free Base

>  <CAS> (525)
1000669-72-6

>  <URL> (525)
http://www.selleckchem.com/products/KW-2449.html

$$$$
Tebipenem pivoxil.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (526)
656

>  <Formula> (526)
C22H31N3O6S2

>  <MolWeight> (526)
497.62804

>  <Cat> (526)
S2159

>  <Name> (526)
Tebipenem pivoxil (L-084)

>  <Synonyms> (526)
L-084, TBPM-PI, ME1211 

>  <Target> (526)
Antifection

>  <Form> (526)
Free Base

>  <CAS> (526)
161715-24-8

>  <URL> (526)
http://www.selleckchem.com/products/Tebipenem-pivoxil(L-084).html

$$$$
raf265.cdx
csChFnd80/07302014132D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (527)
657

>  <Formula> (527)
C24H16F6N6O

>  <MolWeight> (527)
518.4138592

>  <Cat> (527)
S2161

>  <Name> (527)
RAF265 (CHIR-265)

>  <Synonyms> (527)
N/A 

>  <Target> (527)
Raf, VEGFR

>  <Form> (527)
Free Base

>  <CAS> (527)
927880-90-8

>  <URL> (527)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$

csChFnd80/07302014132D

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>  <Mol_ID> (528)
658

>  <Formula> (528)
C24H30ClN3O5

>  <MolWeight> (528)
475.9651

>  <Cat> (528)
S2170

>  <Name> (528)
ITF2357 (Givinostat)

>  <Synonyms> (528)
N/A 

>  <Target> (528)
HDAC 

>  <Form> (528)
Chloride

>  <CAS> (528)
732302-99-7

>  <URL> (528)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (529)
660

>  <Formula> (529)
C7H17Cl2N2O3P

>  <MolWeight> (529)
279.101241

>  <Cat> (529)
S2057

>  <Name> (529)
Cyclophosphamide monohydrate

>  <Synonyms> (529)
N/A

>  <Target> (529)
DNA alkylator

>  <Form> (529)
Monohydrate

>  <CAS> (529)
6055-19-2

>  <URL> (529)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (530)
661

>  <Formula> (530)
C19H20N4O

>  <MolWeight> (530)
320.3883

>  <Cat> (530)
S2178

>  <Name> (530)
AG14361

>  <Synonyms> (530)
N/A

>  <Target> (530)
PARP

>  <Form> (530)
Free Base

>  <CAS> (530)
328543-09-5

>  <URL> (530)
http://www.selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (531)
662

>  <Formula> (531)
C23H25ClFN7O

>  <MolWeight> (531)
469.9423032

>  <Cat> (531)
S2179

>  <Name> (531)
Gandotinib (LY2784544)

>  <Synonyms> (531)
N/A

>  <Target> (531)
JAK 

>  <Form> (531)
Free Base

>  <CAS> (531)
1229236-86-5

>  <URL> (531)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (532)
663

>  <Formula> (532)
C14H19BCl2N2O4

>  <MolWeight> (532)
361.02866

>  <Cat> (532)
S2180

>  <Name> (532)
Ixazomib (MLN2238)

>  <Synonyms> (532)
N/A

>  <Target> (532)
Proteasome 

>  <Form> (532)
Free Base

>  <CAS> (532)
1072833-77-2

>  <URL> (532)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (533)
664

>  <Formula> (533)
C19H19ClN2

>  <MolWeight> (533)
310.82056

>  <Cat> (533)
S4012

>  <Name> (533)
Desloratadine 

>  <Synonyms> (533)
N/A

>  <Target> (533)
Histamine Receptor

>  <Form> (533)
Free Base

>  <CAS> (533)
100643-71-8

>  <URL> (533)
http://www.selleckchem.com/products/desloratadine.html

$$$$
Ornidazole.cdx
csChFnd80/07302014132D

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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (534)
665

>  <Formula> (534)
C7H10ClN3O3

>  <MolWeight> (534)
219.6256

>  <Cat> (534)
S3121

>  <Name> (534)
Ornidazole

>  <Synonyms> (534)
N/A 

>  <Target> (534)
Antifection

>  <Form> (534)
Free Base

>  <CAS> (534)
16773-42-5

>  <URL> (534)
http://www.selleckchem.com/products/ornidazole.html

$$$$
Oxybutynin chloride.cdx
csChFnd80/07302014132D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 13 14  1  0  0  0  0
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 15  8  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (535)
666

>  <Formula> (535)
C22H32ClNO3

>  <MolWeight> (535)
393.94738

>  <Cat> (535)
S3117

>  <Name> (535)
Oxybutynin chloride

>  <Synonyms> (535)
N/A 

>  <Target> (535)
AChR

>  <Form> (535)
Chloride

>  <CAS> (535)
1508-65-2

>  <URL> (535)
http://www.selleckchem.com/products/oxybutynin-chloride.html

$$$$
MLN9708.cdx
csChFnd80/07302014132D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1370    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440    7.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3561    1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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 10 11  1  0  0  0  0
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 12 17  2  0  0  0  0
 14 18  1  6  0  0  0
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 15 22  1  0  0  0  0
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 25 27  2  0  0  0  0
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 23 29  1  0  0  0  0
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 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (536)
667

>  <Formula> (536)
C20H23BCl2N2O9

>  <MolWeight> (536)
517.12162

>  <Cat> (536)
S2181

>  <Name> (536)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (536)
N/A

>  <Target> (536)
Proteasome

>  <Form> (536)
Free Base

>  <CAS> (536)
1201902-80-8

>  <URL> (536)
http://www.selleckchem.com/products/MLN9708.html

$$$$
SB743921.cdx
csChFnd80/07302014132D

 38 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 36 11  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (537)
668

>  <Formula> (537)
C31H34Cl2N2O3

>  <MolWeight> (537)
553.51926

>  <Cat> (537)
S2182

>  <Name> (537)
SB743921 HCl

>  <Synonyms> (537)
N/A

>  <Target> (537)
Kinesin

>  <Form> (537)
Hydrochloride

>  <CAS> (537)
940929-33-9

>  <URL> (537)
http://www.selleckchem.com/products/SB-743921.html

$$$$
ivermectin.cdx
csChFnd80/07302014132D

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70288-86-7

>  <URL> (538)
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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671

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CI-1011

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P450

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Free Base

>  <CAS> (540)
166518-60-1 

>  <URL> (540)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
AZD8931.cdx
csChFnd80/07302014132D

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EGFR, HER2

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848942-61-0

>  <URL> (541)
http://www.selleckchem.com/products/AZD8931.html

$$$$
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N/A

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PLK

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Free Base

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929095-18-1

>  <URL> (542)
http://www.selleckchem.com/products/GSK461364.html

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674

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C28H29FN6O8S

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>  <Cat> (543)
S2194

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R406

>  <Synonyms> (543)
N/A

>  <Target> (543)
Syk, Flt

>  <Form> (543)
Besylate

>  <CAS> (543)
841290-81-1

>  <URL> (543)
http://www.selleckchem.com/products/R406.html

$$$$
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>  <MolWeight> (544)
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S2195

>  <Name> (544)
CYT997

>  <Synonyms> (544)
N/A

>  <Target> (544)
Microtubule Associated

>  <Form> (544)
Free Base

>  <CAS> (544)
917111-44-5

>  <URL> (544)
http://www.selleckchem.com/products/CYT997.html

$$$$
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SGI-1776 free base

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>  <Target> (545)
Pim

>  <Form> (545)
Free Base

>  <CAS> (545)
1025065-69-3

>  <URL> (545)
http://www.selleckchem.com/products/SGI-1776.html

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678

>  <Formula> (546)
C23H15ClF2N4O3

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468.8400064

>  <Cat> (546)
S2201

>  <Name> (546)
BMS 794833

>  <Synonyms> (546)
BMS794833

>  <Target> (546)
c-Met, VEGFR

>  <Form> (546)
Free Base

>  <CAS> (546)
1174046-72-0

>  <URL> (546)
http://www.selleckchem.com/products/BMS-794833.html

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682

>  <Formula> (547)
C19H26O3

>  <MolWeight> (547)
302.40794

>  <Cat> (547)
S2208

>  <Name> (547)
Formestane

>  <Synonyms> (547)
Lentaron(R), 17-dione, CGP-32349, NSC 282175 

>  <Target> (547)
Aromatase 

>  <Form> (547)
Free Base

>  <CAS> (547)
566-48-3

>  <URL> (547)
http://www.selleckchem.com/products/Formestane.html

$$$$
DAPT.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (548)
684

>  <Formula> (548)
C23H26F2N2O4

>  <MolWeight> (548)
432.4603464

>  <Cat> (548)
S2215

>  <Name> (548)
DAPT (GSI-IX)

>  <Synonyms> (548)
GSI-IX

>  <Target> (548)
Gamma-secretase, Beta Amyloid

>  <Form> (548)
Free Base

>  <CAS> (548)
208255-80-5

>  <URL> (548)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Mubritinib.cdx
csChFnd80/07302014132D

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 33 34  2  0  0  0  0
 34 30  1  0  0  0  0
M  END
>  <Mol_ID> (549)
685

>  <Formula> (549)
C25H23F3N4O2

>  <MolWeight> (549)
468.4709296

>  <Cat> (549)
S2216

>  <Name> (549)
Mubritinib (TAK 165)

>  <Synonyms> (549)
TAK 165, TAK165

>  <Target> (549)
HER2

>  <Form> (549)
Free Base

>  <CAS> (549)
366017-09-6

>  <URL> (549)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
irinotecan.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (550)
686

>  <Formula> (550)
C33H45ClN4O9

>  <MolWeight> (550)
677.1848

>  <Cat> (550)
S2217

>  <Name> (550)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (550)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (550)
Topoisomerase

>  <Form> (550)
HCl & trihydrat

>  <CAS> (550)
136572-09-3

>  <URL> (550)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
SB 590885.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (551)
689

>  <Formula> (551)
C27H27N5O2

>  <MolWeight> (551)
453.53558

>  <Cat> (551)
S2220

>  <Name> (551)
SB590885

>  <Synonyms> (551)
GSK2118436 

>  <Target> (551)
Raf

>  <Form> (551)
Free Base

>  <CAS> (551)
405554-55-4 

>  <URL> (551)
http://www.selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (552)
690

>  <Formula> (552)
C22H18O11

>  <MolWeight> (552)
458.37172

>  <Cat> (552)
S2250

>  <Name> (552)
(-)-Epigallocatechin gallate

>  <Synonyms> (552)
EGCG

>  <Target> (552)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (552)
Free Base

>  <CAS> (552)
989-51-5

>  <URL> (552)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
AESCULIN.cdx
csChFnd80/07302014132D

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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
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 16 17  1  0  0  0  0
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 19 14  1  0  0  0  0
 16 20  1  1  0  0  0
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 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (553)
694

>  <Formula> (553)
C15H16O9

>  <MolWeight> (553)
340.28214

>  <Cat> (553)
S2258

>  <Name> (553)
Aesculin (Esculin)

>  <Synonyms> (553)
Esculin

>  <Target> (553)
Others

>  <Form> (553)
Free Base

>  <CAS> (553)
531-75-9

>  <URL> (553)
http://www.selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
csChFnd80/07302014132D

 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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    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
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  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
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M  END
>  <Mol_ID> (554)
696

>  <Formula> (554)
C20H30O5

>  <MolWeight> (554)
350.4492

>  <Cat> (554)
S2261

>  <Name> (554)
Andrographolide

>  <Synonyms> (554)
N/A

>  <Target> (554)
NF-¦ÊB

>  <Form> (554)
Free Base

>  <CAS> (554)
5508-58-7

>  <URL> (554)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Baicalein.cdx
csChFnd80/07302014132D

 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
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (555)
701

>  <Formula> (555)
C15H10O5

>  <MolWeight> (555)
270.2369

>  <Cat> (555)
S2268

>  <Name> (555)
Baicalein

>  <Synonyms> (555)
N/A

>  <Target> (555)
P450

>  <Form> (555)
Free Base

>  <CAS> (555)
491-67-8

>  <URL> (555)
http://www.selleckchem.com/products/Baicalein.html

$$$$
MPEP.cdx
csChFnd80/07302014132D

 15 16  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    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    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (556)
702

>  <Formula> (556)
C14H11N

>  <MolWeight> (556)
193.24384

>  <Cat> (556)
S2809

>  <Name> (556)
MPEP

>  <Synonyms> (556)
N/A 

>  <Target> (556)
GluR

>  <Form> (556)
Free Base

>  <CAS> (556)
96206-92-7

>  <URL> (556)
http://www.selleckchem.com/products/mpep.html

$$$$
PNU200577.cdx
csChFnd80/07302014132D

 25 26  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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  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
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
  7 17  1  6  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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 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (557)
703

>  <Formula> (557)
C22H31NO2

>  <MolWeight> (557)
341.48704

>  <Cat> (557)
S2659

>  <Name> (557)
5-hydroxymethyl tolterodine (PNU 200577)

>  <Synonyms> (557)
N/A

>  <Target> (557)
AChR 

>  <Form> (557)
Free Base

>  <CAS> (557)
207679-81-0

>  <URL> (557)
http://www.selleckchem.com/products/5-hydroxymethyl-tolterodine-pnu-200577.html

$$$$
Baicalin.cdx
csChFnd80/07302014132D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (558)
704

>  <Formula> (558)
C21H18O11

>  <MolWeight> (558)
446.36102

>  <Cat> (558)
S2269

>  <Name> (558)
Baicalin

>  <Synonyms> (558)
N/A

>  <Target> (558)
GABA Receptor

>  <Form> (558)
Free Base

>  <CAS> (558)
21967-41-9

>  <URL> (558)
http://www.selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/07302014132D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6388    6.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0558    7.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.2640    6.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    9.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0516   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2157    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4281    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6406    2.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6406    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4281    4.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4181    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 27  1  0  0  0  0
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  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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
 45 47  1  1  0  0  0
 43 48  1  1  0  0  0
 43 49  1  6  0  0  0
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 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> (559)
705

>  <Formula> (559)
C38H72N2O12

>  <MolWeight> (559)
748.98448

>  <Cat> (559)
s1835

>  <Name> (559)
Azithromycin

>  <Synonyms> (559)
CP-62993, XZ-450

>  <Target> (559)
autophagy

>  <Form> (559)
Free Base

>  <CAS> (559)
83905-01-5

>  <URL> (559)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
VX 765.cdx
csChFnd80/07302014132D

 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
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   10.3681    8.0406    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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  1  9  1  0  0  0  0
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 13 15  1  0  0  0  0
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 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> (560)
706

>  <Formula> (560)
C24H33ClN4O6

>  <MolWeight> (560)
508.99502

>  <Cat> (560)
S2228

>  <Name> (560)
Belnacasan (VX-765)

>  <Synonyms> (560)
N/A

>  <Target> (560)
Caspase

>  <Form> (560)
Free Base

>  <CAS> (560)
273404-37-8

>  <URL> (560)
http://www.selleckchem.com/products/VX-765.html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/07302014132D

 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
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    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
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    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
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 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
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 21 17  1  0  0  0  0
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  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (561)
708

>  <Formula> (561)
C20H18ClNO4

>  <MolWeight> (561)
371.81422

>  <Cat> (561)
S2271

>  <Name> (561)
Berberine chloride

>  <Synonyms> (561)
N/A

>  <Target> (561)
Antifection

>  <Form> (561)
chloride

>  <CAS> (561)
633-65-8

>  <URL> (561)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Bilobalide.cdx
csChFnd80/07302014132D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    4.2921    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    2.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842    2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    2.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    0.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  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
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  6  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
 19 20  1  0  0  0  0
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 19 22  1  0  0  0  0
  5 23  1  1  0  0  0
  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (562)
709

>  <Formula> (562)
C15H18O8

>  <MolWeight> (562)
326.29862

>  <Cat> (562)
S2276

>  <Name> (562)
Bilobalide

>  <Synonyms> (562)
N/A

>  <Target> (562)
Others

>  <Form> (562)
Free Base

>  <CAS> (562)
33570-04-6

>  <URL> (562)
http://www.selleckchem.com/products/Bilobalide.html

$$$$
Caffeic acid.cdx
csChFnd80/07302014132D

 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> (563)
710

>  <Formula> (563)
C9H8O4

>  <MolWeight> (563)
180.15742

>  <Cat> (563)
S2277

>  <Name> (563)
Caffeic acid

>  <Synonyms> (563)
N/A

>  <Target> (563)
Others

>  <Form> (563)
Free Base

>  <CAS> (563)
331-39-5

>  <URL> (563)
http://www.selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/07302014132D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (564)
711

>  <Formula> (564)
C16H18O9

>  <MolWeight> (564)
354.30872

>  <Cat> (564)
S2280

>  <Name> (564)
Chlorogenic acid

>  <Synonyms> (564)
N/A

>  <Target> (564)
Others

>  <Form> (564)
Free Base

>  <CAS> (564)
327-97-9

>  <URL> (564)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/07302014132D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (565)
715

>  <Formula> (565)
C20H25ClN2O5

>  <MolWeight> (565)
408.8759

>  <Cat> (565)
S1905

>  <Name> (565)
Amlodipine (Norvasc)

>  <Synonyms> (565)
Istin, Norvasc, Caduet

>  <Target> (565)
Calcium Channel

>  <Form> (565)
Free Base

>  <CAS> (565)
88150-42-9

>  <URL> (565)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
Cyclosporin A.cdx
csChFnd80/07302014132D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3494    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9867    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141    5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    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
  4  5  2  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  6  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 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  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  2  0  0  0  0
 27 29  1  0  0  0  0
 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> (566)
716

>  <Formula> (566)
C62H111N11O12

>  <MolWeight> (566)
1202.61124

>  <Cat> (566)
S2286

>  <Name> (566)
Cyclosporin A

>  <Synonyms> (566)
Cyclosporine A

>  <Target> (566)
phosphatase

>  <Form> (566)
Free Base

>  <CAS> (566)
59865-13-3

>  <URL> (566)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
Cytisine.cdx
csChFnd80/07302014132D

 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> (567)
717

>  <Formula> (567)
C11H14N2O

>  <MolWeight> (567)
190.24166

>  <Cat> (567)
S2287

>  <Name> (567)
Cytisine

>  <Synonyms> (567)
Baphitoxine,Sophorine

>  <Target> (567)
AChR

>  <Form> (567)
Free Base

>  <CAS> (567)
485-35-8 

>  <URL> (567)
http://www.selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
dihydroartemisinin.cdx
csChFnd80/07302014132D

 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> (568)
718

>  <Formula> (568)
C15H24O5

>  <MolWeight> (568)
284.34806

>  <Cat> (568)
S2290

>  <Name> (568)
Dihydroartemisinin (DHA)

>  <Synonyms> (568)
N/A 

>  <Target> (568)
Others

>  <Form> (568)
Free Base

>  <CAS> (568)
71939-50-9

>  <URL> (568)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
Emodin.cdx
csChFnd80/07302014132D

 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> (569)
720

>  <Formula> (569)
C15H10O5

>  <MolWeight> (569)
270.2369

>  <Cat> (569)
S2295

>  <Name> (569)
Emodin

>  <Synonyms> (569)
N/A

>  <Target> (569)
Dehydrogenase

>  <Form> (569)
Free Base

>  <CAS> (569)
518-82-1

>  <URL> (569)
http://www.selleckchem.com/products/Emodin.html

$$$$
Fisetin.cdx
csChFnd80/07302014132D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (570)
723

>  <Formula> (570)
C15H10O6

>  <MolWeight> (570)
286.2363

>  <Cat> (570)
S2298

>  <Name> (570)
Fisetin (Fustel)

>  <Synonyms> (570)
Fustel, Viset

>  <Target> (570)
Sirtuin

>  <Form> (570)
Free Base

>  <CAS> (570)
528-48-3

>  <URL> (570)
http://www.selleckchem.com/products/Fisetin(Fustel).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/07302014132D

 61 67  0  0  0  0  0  0  0  0999 V2000
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 51 46  1  0  0  0  0
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M  END
>  <Mol_ID> (571)
726

>  <Formula> (571)
C42H62O16

>  <MolWeight> (571)
822.93208

>  <Cat> (571)
S2302

>  <Name> (571)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (571)
N/A

>  <Target> (571)
Others

>  <Form> (571)
Free Base

>  <CAS> (571)
1405-86-3

>  <URL> (571)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Tolbutamide.cdx
csChFnd80/07302014132D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (572)
730

>  <Formula> (572)
C12H18N2O3S

>  <MolWeight> (572)
270.34792

>  <Cat> (572)
S2443

>  <Name> (572)
Tolbutamide

>  <Synonyms> (572)
N/A 

>  <Target> (572)
Potassium Channel 

>  <Form> (572)
Free Base

>  <CAS> (572)
64-77-7

>  <URL> (572)
http://www.selleckchem.com/products/tolbutamide.html

$$$$
Hesperidin.cdx
csChFnd80/07302014132D

 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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    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 10  8  1  1  0  0  0
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 16 11  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
 25 28  1  1  0  0  0
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 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
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 27 39  2  0  0  0  0
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 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (573)
732

>  <Formula> (573)
C28H34O15

>  <MolWeight> (573)
610.56056

>  <Cat> (573)
S2309

>  <Name> (573)
Hesperidin

>  <Synonyms> (573)
N/A

>  <Target> (573)
NULL

>  <Form> (573)
Free Base

>  <CAS> (573)
520-26-3

>  <URL> (573)
http://www.selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/07302014132D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 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
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 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> (574)
733

>  <Formula> (574)
C18H18O2

>  <MolWeight> (574)
266.33432

>  <Cat> (574)
S2310

>  <Name> (574)
Honokiol

>  <Synonyms> (574)
N/A

>  <Target> (574)
Akt, MEK

>  <Form> (574)
Free Base

>  <CAS> (574)
35354-74-6

>  <URL> (574)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/07302014132D

 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
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    3.6331    4.8951    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
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    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
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    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
   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
   12.8183    9.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  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> (575)
734

>  <Formula> (575)
C24H40O4

>  <MolWeight> (575)
392.572

>  <Cat> (575)
S2311

>  <Name> (575)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (575)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA 

>  <Target> (575)
Others

>  <Form> (575)
Free Base

>  <CAS> (575)
83-49-8

>  <URL> (575)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Icariin.cdx
csChFnd80/07302014132D

 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
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    3.6331    7.6951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.8455    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1202    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   10.4927    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  6  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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 14  9  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 20  1  0  0  0  0
  1 32  1  1  0  0  0
  3 33  1  1  0  0  0
 24 34  1  1  0  0  0
  2 35  1  6  0  0  0
 26 36  1  6  0  0  0
 25 37  1  6  0  0  0
 23 38  1  6  0  0  0
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 11 40  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 29 47  1  0  0  0  0
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M  END
>  <Mol_ID> (576)
735

>  <Formula> (576)
C33H40O15

>  <MolWeight> (576)
676.6617

>  <Cat> (576)
S2312

>  <Name> (576)
Icariin

>  <Synonyms> (576)
N/A

>  <Target> (576)
PDE

>  <Form> (576)
Free Base

>  <CAS> (576)
489-32-7

>  <URL> (576)
http://www.selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/07302014132D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (577)
736

>  <Formula> (577)
C9H9NO

>  <MolWeight> (577)
147.17386

>  <Cat> (577)
S2313

>  <Name> (577)
Indole-3-carbinol

>  <Synonyms> (577)
N/A

>  <Target> (577)
NF-¦ÊB

>  <Form> (577)
Free Base

>  <CAS> (577)
700-06-1

>  <URL> (577)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kinetin.cdx
csChFnd80/07302014132D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (578)
738

>  <Formula> (578)
C10H9N5O

>  <MolWeight> (578)
215.21136

>  <Cat> (578)
S2316

>  <Name> (578)
Kinetin (6-Furfuryladenine)

>  <Synonyms> (578)
6-Furfuryladenine, N6-Furfuryladenine, 6-Furfurylaminopurine,Cytokinin 

>  <Target> (578)
Others

>  <Form> (578)
Free Base

>  <CAS> (578)
525-79-1

>  <URL> (578)
http://www.selleckchem.com/products/Kinetin(6-Furfuryladenine).html

$$$$
Luteolin.cdx
csChFnd80/07302014132D

 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 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
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (579)
741

>  <Formula> (579)
C15H10O6

>  <MolWeight> (579)
286.2363

>  <Cat> (579)
S2320

>  <Name> (579)
Luteolin

>  <Synonyms> (579)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (579)
PDE

>  <Form> (579)
Free Base

>  <CAS> (579)
491-70-3 

>  <URL> (579)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
Magnolol.cdx
csChFnd80/07302014132D

 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
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (580)
742

>  <Formula> (580)
C18H18O2

>  <MolWeight> (580)
266.33432

>  <Cat> (580)
S2321

>  <Name> (580)
Magnolol

>  <Synonyms> (580)
2,2'-Bichavicol

>  <Target> (580)
NF-¦ÊB

>  <Form> (580)
Free Base

>  <CAS> (580)
528-43-8

>  <URL> (580)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Naringin.cdx
csChFnd80/07302014132D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (581)
748

>  <Formula> (581)
C27H32O14

>  <MolWeight> (581)
580.53458

>  <Cat> (581)
S2329

>  <Name> (581)
Naringin (Naringoside)

>  <Synonyms> (581)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (581)
P450 (e.g. CYP17)

>  <Form> (581)
Free Base

>  <CAS> (581)
10236-47-2 

>  <URL> (581)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
Oleanolic Acid.cdx
csChFnd80/07302014132D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (582)
751

>  <Formula> (582)
C30H48O3

>  <MolWeight> (582)
456.70032

>  <Cat> (582)
S2334

>  <Name> (582)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (582)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (582)
Antifection

>  <Form> (582)
Free Base

>  <CAS> (582)
508-02-1

>  <URL> (582)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
OROTIC ACID.cdx
csChFnd80/07302014132D

 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> (583)
753

>  <Formula> (583)
C5H4N2O4

>  <MolWeight> (583)
156.09626

>  <Cat> (583)
S2336

>  <Name> (583)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (583)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (583)
Others

>  <Form> (583)
Free Base

>  <CAS> (583)
65-86-1

>  <URL> (583)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/07302014132D

 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> (584)
754

>  <Formula> (584)
C15H16O3

>  <MolWeight> (584)
244.28574

>  <Cat> (584)
S2337

>  <Name> (584)
Osthole (Osthol)

>  <Synonyms> (584)
Osthol, Ostole, Ostol

>  <Target> (584)
Others

>  <Form> (584)
Free Base

>  <CAS> (584)
484-12-8

>  <URL> (584)
http://www.selleckchem.com/products/Osthole(Osthol).html

$$$$
Parthenolide.cdx
csChFnd80/07302014132D

 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> (585)
757

>  <Formula> (585)
C15H20O3

>  <MolWeight> (585)
248.3175

>  <Cat> (585)
S2341

>  <Name> (585)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (585)
N/A 

>  <Target> (585)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (585)
Free Base

>  <CAS> (585)
20554-84-1

>  <URL> (585)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Piperine.cdx
csChFnd80/07302014132D

 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> (586)
760

>  <Formula> (586)
C17H19NO3

>  <MolWeight> (586)
285.33766

>  <Cat> (586)
S2344

>  <Name> (586)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (586)
Piperin 

>  <Target> (586)
P450 (e.g. CYP17)

>  <Form> (586)
Free Base

>  <CAS> (586)
94-62-2 

>  <URL> (586)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/07302014132D

 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> (587)
761

>  <Formula> (587)
C21H20O10

>  <MolWeight> (587)
432.3775

>  <Cat> (587)
S2346

>  <Name> (587)
Puerarin (Kakonein)

>  <Synonyms> (587)
NPI-31G 

>  <Target> (587)
5-HT Receptor

>  <Form> (587)
Free Base

>  <CAS> (587)
3681-99-0

>  <URL> (587)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/07302014132D

 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> (588)
762

>  <Formula> (588)
C15H14O9

>  <MolWeight> (588)
338.26626

>  <Cat> (588)
S2347

>  <Name> (588)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (588)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (588)
Others

>  <Form> (588)
Dihydrate

>  <CAS> (588)
6151-25-3

>  <URL> (588)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutin DAB10.cdx
csChFnd80/07302014132D

 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
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    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
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    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
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    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
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    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
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   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (589)
764

>  <Formula> (589)
C27H30O16

>  <MolWeight> (589)
610.5175

>  <Cat> (589)
S2350

>  <Name> (589)
Rutin (Rutoside)

>  <Synonyms> (589)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (589)
NULL

>  <Form> (589)
Free Base

>  <CAS> (589)
153-18-4

>  <URL> (589)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Dihydromyricetin.cdx
csChFnd80/07302014132D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (590)
767

>  <Formula> (590)
C15H12O8

>  <MolWeight> (590)
320.25098

>  <Cat> (590)
S2399

>  <Name> (590)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (590)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (590)
Others

>  <Form> (590)
Free Base

>  <CAS> (590)
27200-12-0

>  <URL> (590)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/07302014132D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (591)
769

>  <Formula> (591)
C15H12O4

>  <MolWeight> (591)
256.25338

>  <Cat> (591)
S2404

>  <Name> (591)
Isoliquiritigenin

>  <Synonyms> (591)
N/A

>  <Target> (591)
Others

>  <Form> (591)
Free Base

>  <CAS> (591)
961-29-5

>  <URL> (591)
http://www.selleckchem.com/products/Isoliquiritigenin.html

$$$$
Curcumol.cdx
csChFnd80/07302014132D

 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> (592)
772

>  <Formula> (592)
C15H24O2

>  <MolWeight> (592)
236.34986

>  <Cat> (592)
S2407

>  <Name> (592)
Curcumol

>  <Synonyms> (592)
N/A

>  <Target> (592)
JAK

>  <Form> (592)
Free Base

>  <CAS> (592)
4871-97-0

>  <URL> (592)
http://www.selleckchem.com/products/Curcumol.html

$$$$
Amantadine HCl.cdx
csChFnd80/07302014132D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (593)
773

>  <Formula> (593)
C10H18ClN

>  <MolWeight> (593)
187.70962

>  <Cat> (593)
S2451

>  <Name> (593)
Amantadine hydrochloride (Symmetrel)

>  <Synonyms> (593)
Symmetrel

>  <Target> (593)
Dopamine Receptor

>  <Form> (593)
Hydrochloride

>  <CAS> (593)
665-66-7

>  <URL> (593)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Amfebutamone HCl.cdx
csChFnd80/07302014132D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (594)
774

>  <Formula> (594)
C13H19Cl2NO

>  <MolWeight> (594)
276.20206

>  <Cat> (594)
S2452

>  <Name> (594)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (594)
Wellbutrin, Zyban, Budeprion

>  <Target> (594)
Dopamine Receptor

>  <Form> (594)
Hydrochloride

>  <CAS> (594)
31677-93-7

>  <URL> (594)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

$$$$
Benserazide hydrochloride.cdx
csChFnd80/07302014132D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1585    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (595)
775

>  <Formula> (595)
C10H16ClN3O5

>  <MolWeight> (595)
293.70414

>  <Cat> (595)
S2453

>  <Name> (595)
Benserazide HCl

>  <Synonyms> (595)
Ro-4-4602

>  <Target> (595)
Dopamine Receptor

>  <Form> (595)
Hydrochloride

>  <CAS> (595)
14919-77-8

>  <URL> (595)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/07302014132D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (596)
776

>  <Formula> (596)
C18H29ClN2O

>  <MolWeight> (596)
324.88866

>  <Cat> (596)
S2454

>  <Name> (596)
Bupivacaine hydrochloride (Marcain)

>  <Synonyms> (596)
Marcain, Marcaine, Sensorcaine, Vivacaine 

>  <Target> (596)
Sodium Channel

>  <Form> (596)
Hydrochloride

>  <CAS> (596)
18010-40-7

>  <URL> (596)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/07302014132D

 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> (597)
778

>  <Formula> (597)
C7H17ClN2O2

>  <MolWeight> (597)
196.67508

>  <Cat> (597)
S2455

>  <Name> (597)
Bethanechol chloride

>  <Synonyms> (597)
N/A 

>  <Target> (597)
AChR

>  <Form> (597)
quaternary-N Chloride salt

>  <CAS> (597)
590-63-6

>  <URL> (597)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/07302014132D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (598)
779

>  <Formula> (598)
C17H20Cl2N2S

>  <MolWeight> (598)
355.3251

>  <Cat> (598)
S2456

>  <Name> (598)
Chlorpromazine HCl

>  <Synonyms> (598)
Sonazine

>  <Target> (598)
Dopamine Receptor, Potassium Channel

>  <Form> (598)
Hydrochloride

>  <CAS> (598)
69-09-0

>  <URL> (598)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clonidine HCl.cdx
csChFnd80/07302014132D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (599)
780

>  <Formula> (599)
C9H10Cl3N3

>  <MolWeight> (599)
266.5548

>  <Cat> (599)
S2458

>  <Name> (599)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (599)
Catapres

>  <Target> (599)
Adrenergic Receptor

>  <Form> (599)
Hydrochloride

>  <CAS> (599)
4205-91-8

>  <URL> (599)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Clozapine.cdx
csChFnd80/07302014132D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.2701    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  9 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (600)
781

>  <Formula> (600)
C18H19ClN4

>  <MolWeight> (600)
326.82326

>  <Cat> (600)
S2459

>  <Name> (600)
Clozapine (Clozaril)

>  <Synonyms> (600)
Leponex, Fazaclo

>  <Target> (600)
5-HT Receptor

>  <Form> (600)
Free Base

>  <CAS> (600)
5786-21-0

>  <URL> (600)
http://www.selleckchem.com/products/Clozapine(Clozaril).html

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/07302014132D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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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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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
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  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> (601)
783

>  <Formula> (601)
C19H28O2

>  <MolWeight> (601)
288.42442

>  <Cat> (601)
S2604

>  <Name> (601)
Dehydroepiandrosterone (DHEA)

>  <Synonyms> (601)
DHEA

>  <Target> (601)
Androgen Receptor

>  <Form> (601)
Free Base

>  <CAS> (601)
53-43-0

>  <URL> (601)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

$$$$
Domperidone.cdx
csChFnd80/07302014132D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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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   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (602)
784

>  <Formula> (602)
C22H24ClN5O2

>  <MolWeight> (602)
425.91126

>  <Cat> (602)
S2461

>  <Name> (602)
Domperidone (Motilium)

>  <Synonyms> (602)
Motilium, Motillium, Motinorm, Costi 

>  <Target> (602)
Dopamine Receptor

>  <Form> (602)
Free Base

>  <CAS> (602)
57808-66-9

>  <URL> (602)
http://www.selleckchem.com/products/Domperidone(Motilium).html

$$$$
Estriol.cdx
csChFnd80/07302014132D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  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> (603)
785

>  <Formula> (603)
C18H24O3

>  <MolWeight> (603)
288.38136

>  <Cat> (603)
S2466

>  <Name> (603)
Estriol

>  <Synonyms> (603)
Oestriol

>  <Target> (603)
Estrogen/progestogen Receptor

>  <Form> (603)
Free Base

>  <CAS> (603)
50-27-1

>  <URL> (603)
http://www.selleckchem.com/products/Estriol(Oestriol).html

$$$$
Famciclovir.cdx
csChFnd80/07302014132D

 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
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    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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> (604)
786

>  <Formula> (604)
C14H19N5O4

>  <MolWeight> (604)
321.33176

>  <Cat> (604)
S2467

>  <Name> (604)
Famciclovir (Famvir)

>  <Synonyms> (604)
Famvir

>  <Target> (604)
Antifection

>  <Form> (604)
Free Base

>  <CAS> (604)
104227-87-4

>  <URL> (604)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Hexestrol.cdx
csChFnd80/07302014132D

 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
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    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (605)
789

>  <Formula> (605)
C18H22O2

>  <MolWeight> (605)
270.36608

>  <Cat> (605)
S2473

>  <Name> (605)
Hexestrol (Bibenzyl)

>  <Synonyms> (605)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex 

>  <Target> (605)
Estrogen/progestogen Receptor

>  <Form> (605)
Free Base

>  <CAS> (605)
84-16-2

>  <URL> (605)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

$$$$
Imatinib.cdx
csChFnd80/07302014132D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (606)
790

>  <Formula> (606)
C29H31N7O

>  <MolWeight> (606)
493.60274

>  <Cat> (606)
S2475

>  <Name> (606)
Imatinib (STI571) 

>  <Synonyms> (606)
STI571, Glivec

>  <Form> (606)
Free Base

>  <CAS> (606)
152459-95-5

>  <URL> (606)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
Lincomycin  HCl.cdx
csChFnd80/07302014132D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.4417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    7.6417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    9.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   10.2078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571   11.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   11.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   12.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446   10.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646   11.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521   11.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  6  0  0  0
  4 25  1  6  0  0  0
 25 26  1  0  0  0  0
  8 27  1  1  0  0  0
  6 28  1  6  0  0  0
M  END
>  <Mol_ID> (607)
791

>  <Formula> (607)
C18H35ClN2O6S

>  <MolWeight> (607)
442.9983

>  <Cat> (607)
S2479

>  <Name> (607)
Lincomycin hydrochloride (Lincocin)

>  <Synonyms> (607)
Lincocin

>  <Target> (607)
Antifection

>  <Form> (607)
Hydrochloride

>  <CAS> (607)
859-18-7

>  <URL> (607)
http://www.selleckchem.com/products/Lincomycin-hydrochloride(Lincocin).html

$$$$
Loperamide HCl.cdx
csChFnd80/07302014132D

 35 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  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    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 N   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
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9051    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2273    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8649    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5227    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    0.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  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  8  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 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
 24 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 24  1  0  0  0  0
M  END
>  <Mol_ID> (608)
792

>  <Formula> (608)
C29H34Cl2N2O2

>  <MolWeight> (608)
513.49846

>  <Cat> (608)
S2480

>  <Name> (608)
Loperamide hydrochloride

>  <Synonyms> (608)
N/A

>  <Target> (608)
Opioid Receptor

>  <Form> (608)
Hydrochloride

>  <CAS> (608)
34552-83-5

>  <URL> (608)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
Manidipine.cdx
csChFnd80/07302014132D

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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793

>  <Formula> (609)
C35H38N4O6

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610.69942

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S2481

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Manidipine (Manyper)

>  <Synonyms> (609)
Artedil, Iperten 

>  <Target> (609)
Calcium Channel

>  <Form> (609)
Free Base

>  <CAS> (609)
89226-50-6

>  <URL> (609)
http://www.selleckchem.com/products/Manidipine(Manyper).html

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C25H24N6O2

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>  <Cat> (610)
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>  <Name> (610)
PCI-32765 (Ibrutinib)

>  <Synonyms> (610)
N/A

>  <Target> (610)
Src

>  <Form> (610)
Free Base

>  <CAS> (610)
936563-96-1

>  <URL> (610)
http://www.selleckchem.com/products/pci-32765.html

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>  <Mol_ID> (611)
796

>  <Formula> (611)
C28H32N4O3S

>  <MolWeight> (611)
504.64368

>  <Cat> (611)
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>  <Name> (611)
TAK-901

>  <Synonyms> (611)
N/A

>  <Target> (611)
Aurora Kinase

>  <Form> (611)
Free Base

>  <CAS> (611)
934541-31-8

>  <URL> (611)
http://www.selleckchem.com/products/tak-901.html

$$$$
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C26H35N7O2S

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TG101209

>  <Synonyms> (612)
N/A

>  <Target> (612)
Flt, JAK, c-RET

>  <Form> (612)
Free Base

>  <CAS> (612)
936091-14-4

>  <URL> (612)
http://www.selleckchem.com/products/tg101209.html

$$$$
WAY362450.cdx
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798

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C25H24F2N2O3

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Turofexorate Isopropyl (XL335)

>  <Synonyms> (613)
N/A

>  <Target> (613)
FXR

>  <Form> (613)
Free Base

>  <CAS> (613)
629664-81-9

>  <URL> (613)
http://www.selleckchem.com/products/way-362450.html

$$$$
AMG900.cdx
csChFnd80/07302014132D

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799

>  <Formula> (614)
C28H21N7OS

>  <MolWeight> (614)
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>  <Cat> (614)
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>  <Name> (614)
AMG 900

>  <Synonyms> (614)
N/A

>  <Target> (614)
Aurora Kinase

>  <Form> (614)
Free Base

>  <CAS> (614)
945595-80-2

>  <URL> (614)
http://www.selleckchem.com/products/amg-900.html

$$$$
Manidipine HCl.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (615)
800

>  <Formula> (615)
C35H40Cl2N4O6

>  <MolWeight> (615)
683.6213

>  <Cat> (615)
S2482

>  <Name> (615)
Manidipine dihydrochloride (CV-4093)

>  <Synonyms> (615)
N/A

>  <Target> (615)
Calcium Channel

>  <Form> (615)
Dihydrochloride

>  <CAS> (615)
89226-75-5

>  <URL> (615)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

$$$$

csChFnd80/07302014132D

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   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (616)
802

>  <Formula> (616)
C22H30Cl2N4O6

>  <MolWeight> (616)
517.4028

>  <Cat> (616)
S2485

>  <Name> (616)
Mitoxantrone 2HCl

>  <Synonyms> (616)
NSC-301739

>  <Target> (616)
Topoisomerase

>  <Form> (616)
Dihydrochloride

>  <CAS> (616)
70476-82-3

>  <URL> (616)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
Mycophenolic acid.cdx
csChFnd80/07302014132D

 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> (617)
804

>  <Formula> (617)
C17H20O6

>  <MolWeight> (617)
320.3371

>  <Cat> (617)
S2487

>  <Name> (617)
Mycophenolic acid

>  <Synonyms> (617)
Mycophenolate, RS-61443

>  <Target> (617)
Dehydrogenase

>  <Form> (617)
Free Base

>  <CAS> (617)
24280-93-1

>  <URL> (617)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
nateglinide.cdx
csChFnd80/07302014132D

 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> (618)
805

>  <Formula> (618)
C19H27NO3

>  <MolWeight> (618)
317.42258

>  <Cat> (618)
S2489

>  <Name> (618)
Nateglinide (Starlix)

>  <Synonyms> (618)
Starlix

>  <Target> (618)
Potassium Channel

>  <Form> (618)
Free Base

>  <CAS> (618)
105816-04-4

>  <URL> (618)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Nitrendipine.cdx
csChFnd80/07302014132D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (619)
806

>  <Formula> (619)
C18H20N2O6

>  <MolWeight> (619)
360.3612

>  <Cat> (619)
S2491

>  <Name> (619)
Nitrendipine

>  <Synonyms> (619)
N/A

>  <Target> (619)
Calcium Channel

>  <Form> (619)
Free Base

>  <CAS> (619)
39562-70-4

>  <URL> (619)
http://www.selleckchem.com/products/Nitrendipine.html

$$$$
Olanzapine.cdx
csChFnd80/07302014132D

 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> (620)
808

>  <Formula> (620)
C17H20N4S

>  <MolWeight> (620)
312.4325

>  <Cat> (620)
S2493

>  <Name> (620)
Olanzapine (Zyprexa)

>  <Synonyms> (620)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (620)
5-HT Receptor, Dopamine Receptor

>  <Form> (620)
Free Base

>  <CAS> (620)
132539-06-1

>  <URL> (620)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Olopatadine HCl.cdx
csChFnd80/07302014132D

 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
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 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (621)
809

>  <Formula> (621)
C21H24ClNO3

>  <MolWeight> (621)
373.87316

>  <Cat> (621)
S2494

>  <Name> (621)
Olopatadine hydrochloride (Opatanol)

>  <Synonyms> (621)
Opatanol, Pataday, Patanase, Allelock 

>  <Target> (621)
Histamine Receptor

>  <Form> (621)
Hydrochloride

>  <CAS> (621)
140462-76-6

>  <URL> (621)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/07302014132D

 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
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 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (622)
810

>  <Formula> (622)
C13H12N2O2

>  <MolWeight> (622)
228.24658

>  <Cat> (622)
S2496

>  <Name> (622)
Ozagrel

>  <Synonyms> (622)
OKY 046 

>  <Target> (622)
Factor Xa

>  <Form> (622)
Free Base

>  <CAS> (622)
82571-53-7

>  <URL> (622)
http://www.selleckchem.com/products/Ozagrel.html

$$$$
Pancuronium bromide.cdx
csChFnd80/07302014132D

 47 50  0  0  0  0  0  0  0  0999 V2000
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    9.1597    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 22  1  1  0  0  0
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 18 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 44 23  1  0  0  0  0
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M  END
>  <Mol_ID> (623)
811

>  <Formula> (623)
C35H60Br2N2O4

>  <MolWeight> (623)
732.6699

>  <Cat> (623)
S2497

>  <Name> (623)
Pancuronium dibromide

>  <Synonyms> (623)
N/A

>  <Target> (623)
AChR

>  <Form> (623)
di-quaternary-N bromide salt

>  <CAS> (623)
15500-66-0

>  <URL> (623)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

$$$$
GSK2126458.cdx
csChFnd80/07302014132D

 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
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  4 35  1  0  0  0  0
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M  END
>  <Mol_ID> (624)
812

>  <Formula> (624)
C25H17F2N5O3S

>  <MolWeight> (624)
505.4959864

>  <Cat> (624)
S2658

>  <Name> (624)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (624)
N/A 

>  <Target> (624)
PI3K, mTOR

>  <Form> (624)
Free Base

>  <CAS> (624)
1086062-66-9 

>  <URL> (624)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/07302014132D

 29 29  0  0  0  0  0  0  0  0999 V2000
    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
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  1  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
    7.2662    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6542    5.0779    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.9476    4.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    5.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    6.1886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6542    6.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    7.5886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2762    5.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    8.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    8.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7189    6.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596    2.3188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 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
 20 19  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  2  0  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Mol_ID> (625)
813

>  <Formula> (625)
C20H29ClN2O4

>  <MolWeight> (625)
396.90826

>  <Cat> (625)
S2502

>  <Name> (625)
Quinine hydrochloride dihydrate

>  <Synonyms> (625)
N/A

>  <Target> (625)
Potassium Channel

>  <Form> (625)
Hydrochloride dihydrate

>  <CAS> (625)
6119-47-7 

>  <URL> (625)
http://www.selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Racecadotril.cdx
csChFnd80/07302014132D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (626)
814

>  <Formula> (626)
C21H23NO4S

>  <MolWeight> (626)
385.47662

>  <Cat> (626)
S2503

>  <Name> (626)
Racecadotril (Acetorphan)

>  <Synonyms> (626)
Acetorphan

>  <Target> (626)
Opioid Receptor

>  <Form> (626)
Free Base

>  <CAS> (626)
81110-73-8

>  <URL> (626)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Ribavirin.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (627)
815

>  <Formula> (627)
C8H12N4O5

>  <MolWeight> (627)
244.20468

>  <Cat> (627)
S2504

>  <Name> (627)
Ribavirin (Copegus)

>  <Synonyms> (627)
Rebetol, Ribasphere, Vilona, Virazole 

>  <Target> (627)
Antifection

>  <Form> (627)
Free Base

>  <CAS> (627)
36791-04-5

>  <URL> (627)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/07302014132D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (628)
816

>  <Formula> (628)
C22H23N3O7S

>  <MolWeight> (628)
473.49892

>  <Cat> (628)
S2505

>  <Name> (628)
Rosiglitazone maleate

>  <Synonyms> (628)
N/A

>  <Target> (628)
PPAR

>  <Form> (628)
Maleate

>  <CAS> (628)
155141-29-0

>  <URL> (628)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/07302014132D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (629)
817

>  <Formula> (629)
C17H22BrNO4

>  <MolWeight> (629)
384.26488

>  <Cat> (629)
S2508

>  <Name> (629)
Scopolamine hydrobromide

>  <Synonyms> (629)
N/A

>  <Target> (629)
AChR

>  <Form> (629)
Hydrobromide

>  <CAS> (629)
114-49-8

>  <URL> (629)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

$$$$
Sotalol HCl.cdx
csChFnd80/07302014132D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (630)
818

>  <Formula> (630)
C12H21ClN2O3S

>  <MolWeight> (630)
308.82474

>  <Cat> (630)
S2509

>  <Name> (630)
Sotalol HCl

>  <Synonyms> (630)
Sotalex

>  <Target> (630)
Adrenergic Receptor

>  <Form> (630)
Hydrochloride

>  <CAS> (630)
959-24-0

>  <URL> (630)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Spectinomycin  HCl.cdx
csChFnd80/07302014132D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    4.2313    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  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
 11 15  2  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
  3 18  1  1  0  0  0
  2 19  1  1  0  0  0
  1 20  1  1  0  0  0
  6 21  1  6  0  0  0
  5 22  1  6  0  0  0
 13 23  1  6  0  0  0
  4 24  1  1  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Mol_ID> (631)
819

>  <Formula> (631)
C14H26Cl2N2O7

>  <MolWeight> (631)
405.27144

>  <Cat> (631)
S2510

>  <Name> (631)
Spectinomycin 2HCl

>  <Synonyms> (631)
Actinospectacin

>  <Target> (631)
Antifection

>  <Form> (631)
dihydrochloride

>  <CAS> (631)
21736-83-4

>  <URL> (631)
www.selleckchem.com/products/Spectinomycin--hydrochloride.html

$$$$
Sulfadoxine.cdx
csChFnd80/07302014132D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (632)
820

>  <Formula> (632)
C12H14N4O4S

>  <MolWeight> (632)
310.32896

>  <Cat> (632)
S2511

>  <Name> (632)
Sulfadoxine (Sulphadoxine)

>  <Synonyms> (632)
Sulphadoxine

>  <Target> (632)
Antifection

>  <Form> (632)
Free Base

>  <CAS> (632)
2447-57-6

>  <URL> (632)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/07302014132D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 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  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (633)
821

>  <Formula> (633)
C21H26ClN

>  <MolWeight> (633)
327.89084

>  <Cat> (633)
S2557

>  <Name> (633)
Terbinafine hydrochloride (Lamisil)

>  <Synonyms> (633)
Zabel

>  <Target> (633)
Antifection

>  <Form> (633)
Hydrochloride

>  <CAS> (633)
78628-80-5

>  <URL> (633)
www.selleckchem.com/products/Terbinafine-hydrochloride(Zabel).html

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/07302014132D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    5.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    4.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5429    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    6.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    9.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7338    2.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (634)
822

>  <Formula> (634)
C23H39ClN6O7S

>  <MolWeight> (634)
579.10976

>  <Cat> (634)
S2515

>  <Name> (634)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Synonyms> (634)
Levitra 

>  <Target> (634)
PDE

>  <Form> (634)
Hydrochloride trihydrate

>  <CAS> (634)
224785-90-4

>  <URL> (634)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (635)
824

>  <Formula> (635)
C14H15ClN2

>  <MolWeight> (635)
246.7353

>  <Cat> (635)
S2519

>  <Name> (635)
Naphazoline hydrochloride (Naphcon)

>  <Synonyms> (635)
Naphcon, Albalon

>  <Target> (635)
Adrenergic Receptor

>  <Form> (635)
Hydrochloride

>  <CAS> (635)
550-99-2

>  <URL> (635)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Epinephrine bitartrate.cdx
csChFnd80/07302014132D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2484    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (636)
825

>  <Formula> (636)
C13H19NO9

>  <MolWeight> (636)
333.29126

>  <Cat> (636)
S2521

>  <Name> (636)
Epinephrine bitartrate (Adrenalinium)

>  <Synonyms> (636)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate 

>  <Target> (636)
Adrenergic Receptor

>  <Form> (636)
tartrate

>  <CAS> (636)
51-42-3

>  <URL> (636)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

$$$$
Phenytoin sodium.cdx
csChFnd80/07302014132D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0750    4.7545    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3322    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  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 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  9  1  0  0  0  0
M  END
>  <Mol_ID> (637)
827

>  <Formula> (637)
C15H11N2NaO2

>  <MolWeight> (637)
274.24981

>  <Cat> (637)
S2524

>  <Name> (637)
Phenytoin sodium (Dilantin)

>  <Synonyms> (637)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek 

>  <Target> (637)
Sodium Channel

>  <Form> (637)
Sodium Salt

>  <CAS> (637)
630-93-3

>  <URL> (637)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

$$$$
Phenytoin.cdx
csChFnd80/07302014132D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    4.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    6.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    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
    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  1  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (638)
828

>  <Formula> (638)
C15H12N2O2

>  <MolWeight> (638)
252.26798

>  <Cat> (638)
S2525

>  <Name> (638)
Phenytoin (Lepitoin)

>  <Synonyms> (638)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (638)
Sodium Channel

>  <Form> (638)
Free Base

>  <CAS> (638)
57-41-0

>  <URL> (638)
http://www.selleckchem.com/products/Phenytoin-Lepitoin.html

$$$$
Ciclopirox.cdx
csChFnd80/07302014132D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (639)
829

>  <Formula> (639)
C12H17NO2

>  <MolWeight> (639)
207.26888

>  <Cat> (639)
S2528

>  <Name> (639)
Ciclopirox (Penlac)

>  <Synonyms> (639)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (639)
ATPase

>  <Form> (639)
Free Base

>  <CAS> (639)
29342-05-0

>  <URL> (639)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Dopamine hydrochloride.cdx
csChFnd80/07302014132D

 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> (640)
830

>  <Formula> (640)
C8H12ClNO2

>  <MolWeight> (640)
189.63938

>  <Cat> (640)
S2529

>  <Name> (640)
Dopamine hydrochloride (Inotropin)

>  <Synonyms> (640)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin 

>  <Target> (640)
Dopamine Receptor

>  <Form> (640)
Hydrochloride 

>  <CAS> (640)
62-31-7

>  <URL> (640)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/07302014132D

 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> (641)
833

>  <Formula> (641)
C17H22ClNO3

>  <MolWeight> (641)
323.81448

>  <Cat> (641)
S2533

>  <Name> (641)
Ritodrine hydrochloride (Yutopar)

>  <Synonyms> (641)
DU 21220; Miolene; NSC 291565

>  <Target> (641)
Adrenergic Receptor

>  <Form> (641)
Hydrochloride

>  <CAS> (641)
23239-51-2

>  <URL> (641)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Econazole nitrate.cdx
csChFnd80/07302014132D

 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> (642)
835

>  <Formula> (642)
C18H16Cl3N3O4

>  <MolWeight> (642)
444.69634

>  <Cat> (642)
S2535

>  <Name> (642)
Econazole nitrate (Spectazole)

>  <Synonyms> (642)
Ecostatin, Epi-Pevaryl, Gyno-Pevaryl, Gynoryl, Ifenec, Micogin, NSC 243115, Palavale, Pevaryl 

>  <Target> (642)
Calcium Channel

>  <Form> (642)
Nitrate

>  <CAS> (642)
24169-02-6

>  <URL> (642)
http://www.selleckchem.com/products/Econazole-nitrate-Spectazole.html

$$$$
Miconazole.cdx
csChFnd80/07302014132D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (643)
836

>  <Formula> (643)
C18H14Cl4N2O

>  <MolWeight> (643)
416.12856

>  <Cat> (643)
S2536

>  <Name> (643)
Miconazole (Monistat)

>  <Synonyms> (643)
Daktarin IV, MJR 1762, Monistat IV, NSC 170986, R 18134, Zimybase 

>  <Target> (643)
Others

>  <Form> (643)
Free Base

>  <CAS> (643)
22916-47-8

>  <URL> (643)
http://www.selleckchem.com/products/Miconazole-Monistat.html

$$$$
Secnidazole.cdx
csChFnd80/07302014132D

 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
    4.9361    3.8980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9765    4.8348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    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> (644)
837

>  <Formula> (644)
C7H11N3O3

>  <MolWeight> (644)
185.18054

>  <Cat> (644)
S2537

>  <Name> (644)
Secnidazole (Flagentyl)

>  <Synonyms> (644)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (644)
Antifection

>  <Form> (644)
Free Base

>  <CAS> (644)
3366-95-8

>  <URL> (644)
http://www.selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
untitled.cdx
csChFnd80/07302014132D

 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
    6.9951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    1.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    3.1595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2132    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9479    3.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0436    3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1335    4.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4246    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2122    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    6.7035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 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> (645)
838

>  <Formula> (645)
C19H18ClN3O5S

>  <MolWeight> (645)
435.88132

>  <Cat> (645)
S3002

>  <Name> (645)
Rivaroxaban (Xarelto)

>  <Synonyms> (645)
N/A 

>  <Target> (645)
Factor Xa

>  <Form> (645)
Free Base

>  <CAS> (645)
366789-02-8

>  <URL> (645)
http://www.selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/07302014132D

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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 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (646)
839

>  <Formula> (646)
C19H34ClNO2

>  <MolWeight> (646)
343.93176

>  <Cat> (646)
S5002

>  <Name> (646)
Fingolimod (FTY720) HCl

>  <Synonyms> (646)
Gilenia 

>  <Target> (646)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (646)
Hydrochloride

>  <URL> (646)
http://www.selleckchem.com/products/FTY720.html

$$$$
P.cdx
csChFnd80/07302014132D

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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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 18 21  1  0  0  0  0
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 24 21  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  6  0  0  0
 32 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  1  0  0  0
 41 42  1  0  0  0  0
 14 43  1  1  0  0  0
 16 44  1  1  0  0  0
 16 45  1  0  0  0  0
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 46 47  2  0  0  0  0
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 49 50  1  0  0  0  0
 38 51  1  1  0  0  0
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 56 55  2  0  0  0  0
 56 57  1  0  0  0  0
M  END
>  <Mol_ID> (647)
840

>  <Formula> (647)
C43H68ClNO11

>  <MolWeight> (647)
810.45312

>  <Cat> (647)
S5004

>  <Name> (647)
Pimecrolimus

>  <Synonyms> (647)
Elidel, SDZ-ASM-981

>  <Target> (647)
Others

>  <Form> (647)
Free Base

>  <CAS> (647)
137071-32-0

>  <URL> (647)
http://www.selleckchem.com/products/Pimecrolimus.html

$$$$
Toremifene Citrate.cdx
csChFnd80/07302014132D

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    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (648)
842

>  <Formula> (648)
C32H36ClNO8

>  <MolWeight> (648)
598.08314

>  <Cat> (648)
S1776

>  <Name> (648)
Toremifene Citrate (Fareston, Acapodene)

>  <Synonyms> (648)
Fareston, Acapodene

>  <Target> (648)
Estrogen/progestogen Receptor

>  <Form> (648)
Citrate 

>  <CAS> (648)
89778-27-8

>  <URL> (648)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
CAL-1011.cdx
csChFnd80/07302014132D

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CAL101

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PI3K 

>  <Form> (649)
Free Base

>  <CAS> (649)
870281-82-6

>  <URL> (649)
http://www.selleckchem.com/products/CAL-101.html

$$$$
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csChFnd80/07302014132D

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M  END
>  <Mol_ID> (650)
844

>  <Formula> (650)
C34H50N8O3

>  <MolWeight> (650)
618.8126

>  <Cat> (650)
S2235

>  <Name> (650)
BI6727 (Volasertib)

>  <Synonyms> (650)
N/A 

>  <Target> (650)
PLK 

>  <Form> (650)
Free Base

>  <CAS> (650)
755038-65-4

>  <URL> (650)
http://www.selleckchem.com/products/BI6727-Volasertib.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (651)
847

>  <Formula> (651)
C20H16ClN5O3

>  <MolWeight> (651)
409.82574

>  <Cat> (651)
S2231

>  <Name> (651)
Telatinib (BAY 57-9352)

>  <Synonyms> (651)
N/A 

>  <Target> (651)
VEGFR, PDGFR, c-Kit

>  <Form> (651)
Free Base

>  <CAS> (651)
332012-40-5

>  <URL> (651)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (652)
849

>  <Formula> (652)
C19H24Cl2N2

>  <MolWeight> (652)
351.31326

>  <Cat> (652)
S2541

>  <Name> (652)
Clomipramine hydrochloride (Anafranil)

>  <Synonyms> (652)
Anafranil

>  <Target> (652)
5-HT Receptor

>  <Form> (652)
Hydrochloride

>  <CAS> (652)
17321-77-6

>  <URL> (652)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/07302014132D

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Phenformin hydrochloride 

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AMPK

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Hydrochloride 

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834-28-6

>  <URL> (653)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
erythromycin.cdx
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853

>  <Formula> (654)
C37H67NO13

>  <MolWeight> (654)
733.92678

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s1635

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Erythromycin

>  <Synonyms> (654)
E-Mycin

>  <Target> (654)
Antifection

>  <Form> (654)
Free Base

>  <CAS> (654)
114-07-8

>  <URL> (654)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

$$$$
AZD5438.cdx
csChFnd80/07302014132D

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C18H21N5O2S

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AZD5438

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N/A 

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CDK

>  <Form> (655)
Free Base

>  <CAS> (655)
602306-29-6 

>  <URL> (655)
http://www.selleckchem.com/products/AZD5438.html

$$$$
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csChFnd80/07302014132D

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C20H24FN5O3

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>  <Cat> (656)
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Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (656)
CK-1827452, CK1827452 

>  <Target> (656)
ATPase

>  <Form> (656)
Free Base

>  <CAS> (656)
873697-71-3

>  <URL> (656)
http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
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 31 32  2  0  0  0  0
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M  END
>  <Mol_ID> (657)
856

>  <Formula> (657)
C26H41N3O5

>  <MolWeight> (657)
475.62084

>  <Cat> (657)
S2619

>  <Name> (657)
MG-132

>  <Synonyms> (657)
N/A 

>  <Target> (657)
Proteasome

>  <Form> (657)
Free Base

>  <CAS> (657)
133407-82-6 

>  <URL> (657)
http://www.selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/07302014132D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  1  0  0  0
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 14 15  2  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> (658)
857

>  <Formula> (658)
C21H22N6O3

>  <MolWeight> (658)
406.43778

>  <Cat> (658)
S2624

>  <Name> (658)
OSI-027

>  <Synonyms> (658)
N/A 

>  <Target> (658)
mTOR

>  <Form> (658)
Free Base

>  <CAS> (658)
936890-98-1

>  <URL> (658)
http://www.selleckchem.com/products/OSI027.html

$$$$
Trospium chloride.cdx
csChFnd80/07302014132D

 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
    1.3404    6.9562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
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    3.2603    7.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028    6.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2326    5.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1341    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5293    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2293    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   10.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   11.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  2  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
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  8  9  1  0  0  0  0
  2 10  1  1  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> (659)
859

>  <Formula> (659)
C25H30ClNO3

>  <MolWeight> (659)
427.9636

>  <Cat> (659)
S2549

>  <Name> (659)
Trospium chloride (Sanctura)

>  <Synonyms> (659)
Sanctura

>  <Target> (659)
AChR

>  <Form> (659)
quaternary-N chloride salt

>  <CAS> (659)
10405-02-4

>  <URL> (659)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
Tolterodine tartrate.cdx
csChFnd80/07302014132D

 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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 10 20  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 10  1  0  0  0  0
 25 26  2  0  0  0  0
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 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> (660)
860

>  <Formula> (660)
C26H37NO7

>  <MolWeight> (660)
475.57448

>  <Cat> (660)
S2550

>  <Name> (660)
Tolterodine tartrate (Detrol LA)

>  <Synonyms> (660)
Detrol LA, Kabi-2234, PNU-200583E 

>  <Target> (660)
AChR

>  <Form> (660)
Tartrate 

>  <CAS> (660)
124937-52-6

>  <URL> (660)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

$$$$
Clomifene citrate.cdx
csChFnd80/07302014132D

 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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    4.8497    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0580    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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   16.8412    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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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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 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> (661)
862

>  <Formula> (661)
C32H36ClNO8

>  <MolWeight> (661)
598.08314

>  <Cat> (661)
S2561

>  <Name> (661)
Clomifene citrate (Serophene)

>  <Synonyms> (661)
Clomid, Serophene, Milophene

>  <Target> (661)
Estrogen/progestogen Receptor

>  <Form> (661)
Citrate

>  <CAS> (661)
50-41-9

>  <URL> (661)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
Cloxacillin sodium.cdx
csChFnd80/07302014132D

 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
    1.1326    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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
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  1  2  1  0  0  0  0
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  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
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 13 14  2  0  0  0  0
 14 15  1  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 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
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 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> (662)
863

>  <Formula> (662)
C19H19ClN3NaO6S

>  <MolWeight> (662)
475.87843

>  <Cat> (662)
S2564

>  <Name> (662)
Cloxacillin sodium

>  <Synonyms> (662)
Cloxapen, Cloxacap, Orbenin

>  <Target> (662)
Antifection

>  <Form> (662)
Sodium Salt & hydrate

>  <CAS> (662)
7081-44-9

>  <URL> (662)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
Niacin(acid).cdx
csChFnd80/07302014132D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
M  END
>  <Mol_ID> (663)
864

>  <Formula> (663)
C6H5NO2

>  <MolWeight> (663)
123.1094

>  <Cat> (663)
S1744

>  <Name> (663)
Niacin (Nicotinic acid)

>  <Synonyms> (663)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (663)
Vitamin

>  <Form> (663)
Free Base

>  <CAS> (663)
59-67-6

>  <URL> (663)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Cortisone acetate.cdx
csChFnd80/07302014132D

 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> (664)
865

>  <Formula> (664)
C23H30O6

>  <MolWeight> (664)
402.4807

>  <Cat> (664)
S2559

>  <Name> (664)
Cortisone acetate (Cortone)

>  <Synonyms> (664)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (664)
Glucocorticoid Receptor

>  <Form> (664)
Free Base

>  <CAS> (664)
18357

>  <URL> (664)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/07302014132D

 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> (665)
866

>  <Formula> (665)
C11H18ClNO3

>  <MolWeight> (665)
247.71852

>  <Cat> (665)
S2566

>  <Name> (665)
Isoprenaline hydrochloride

>  <Synonyms> (665)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747 

>  <Target> (665)
Adrenergic Receptor

>  <Form> (665)
Hydrochloride

>  <CAS> (665)
51-30-9

>  <URL> (665)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (666)
867

>  <Formula> (666)
C18H19N3O3S

>  <MolWeight> (666)
357.42676

>  <Cat> (666)
S2556

>  <Name> (666)
Rosiglitazone (Avandia)

>  <Synonyms> (666)
Avandia, BRL-49653

>  <Target> (666)
PPAR

>  <Form> (666)
Free Base

>  <CAS> (666)
122320-73-4

>  <URL> (666)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/07302014132D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (667)
868

>  <Formula> (667)
C18H21F3N6O2

>  <MolWeight> (667)
410.3935496

>  <Cat> (667)
S2247

>  <Name> (667)
BKM120 (NVP-BKM120)

>  <Synonyms> (667)
N/A 

>  <Target> (667)
PI3K

>  <Form> (667)
Free Base

>  <CAS> (667)
944396-07-0

>  <URL> (667)
http://www.selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/07302014132D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (668)
869

>  <Formula> (668)
C19H12ClN3O2

>  <MolWeight> (668)
349.77048

>  <Cat> (668)
S2248

>  <Name> (668)
cx-4945 (Silmitasertib)

>  <Synonyms> (668)
N/A 

>  <Target> (668)
PKC

>  <Form> (668)
Free Base

>  <CAS> (668)
1009820-21-6

>  <URL> (668)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (669)
870

>  <Formula> (669)
C33H32Cl2F3NO3

>  <MolWeight> (669)
618.5132896

>  <Cat> (669)
S2630

>  <Name> (669)
GW3965 HCl

>  <Synonyms> (669)
GW-3965

>  <Target> (669)
Liver X Receptor

>  <Form> (669)
hydrochloride

>  <CAS> (669)
405911-17-3

>  <URL> (669)
http://www.selleckchem.com/products/gw3965.html

$$$$
LY2157299.cdx
csChFnd80/07302014132D

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700874-72-2

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546141-08-6 

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885499-61-6

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mTOR

>  <Form> (687)
Free Base

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1144068-46-1

>  <URL> (687)
http://www.selleckchem.com/products/wye-125132.html

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>  <Synonyms> (688)
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>  <Target> (688)
IGF-1R

>  <Form> (688)
Free Base

>  <CAS> (688)
1001350-96-4

>  <URL> (688)
http://www.selleckchem.com/products/BMS-754807.html

$$$$
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>  <Target> (689)
IL Receptor

>  <Form> (689)
Tosylate

>  <CAS> (689)
94055-76-2

>  <URL> (689)
http://www.selleckchem.com/products/suplatast-tosilate.html

$$$$
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IGF-1R

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468740-43-4

>  <URL> (690)
http://www.selleckchem.com/products/BMS-536924.html

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GSK690693

>  <Synonyms> (691)
N/A

>  <Target> (691)
Akt

>  <Form> (691)
Free Base

>  <CAS> (691)
937174-76-0

>  <URL> (691)
http://www.selleckchem.com/products/GSK690693.html

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LIDEX-E (fluocinonide).cdx
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905

>  <Formula> (692)
C26H32F2O7

>  <MolWeight> (692)
494.5248864

>  <Cat> (692)
S2608

>  <Name> (692)
Fluocinonide (Vanos)

>  <Synonyms> (692)
Fluonex, Lidex, Lidex-E, Lonide, Lyderm 

>  <Target> (692)
Glucocorticoid Receptor

>  <Form> (692)
Free Base

>  <CAS> (692)
356-12-7

>  <URL> (692)
http://www.selleckchem.com/products/Fluocinonide(Vanos).html

$$$$
Curcumin.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (693)
907

>  <Formula> (693)
C21H20O6

>  <MolWeight> (693)
368.3799

>  <Cat> (693)
S1848

>  <Name> (693)
Curcumin

>  <Synonyms> (693)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (693)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (693)
Free Base

>  <CAS> (693)
458-37-7

>  <URL> (693)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Ciproxifan.cdx
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M  END
>  <Mol_ID> (694)
908

>  <Formula> (694)
C20H22N2O6

>  <MolWeight> (694)
386.39848

>  <Cat> (694)
S2813

>  <Name> (694)
Ciproxifan Maleate

>  <Synonyms> (694)
FUB 359

>  <Target> (694)
Histamine Receptor 

>  <Form> (694)
Maleate

>  <CAS> (694)
184025-19-2

>  <URL> (694)
http://www.selleckchem.com/products/ciproxifan.html

$$$$
LY2603618.cdx
csChFnd80/07302014132D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (695)
909

>  <Formula> (695)
C18H22BrN5O3

>  <MolWeight> (695)
436.30298

>  <Cat> (695)
S2626

>  <Name> (695)
LY2603618 (IC-83)

>  <Synonyms> (695)
N/A 

>  <Target> (695)
Chk

>  <Form> (695)
Free Base

>  <CAS> (695)
911222-45-2

>  <URL> (695)
http://www.selleckchem.com/products/LY2603618-IC-83.html

$$$$
Prednisolone acetate.cdx
csChFnd80/07302014132D

 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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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (696)
910

>  <Formula> (696)
C23H30O6

>  <MolWeight> (696)
402.4807

>  <Cat> (696)
S2570

>  <Name> (696)
Prednisolone acetate (Omnipred)

>  <Synonyms> (696)
Omnipred

>  <Target> (696)
Glucocorticoid Receptor

>  <Form> (696)
Free Base

>  <CAS> (696)
52-21-1

>  <URL> (696)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/07302014132D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (697)
911

>  <Formula> (697)
C6H8O4

>  <MolWeight> (697)
144.12532

>  <Cat> (697)
S2586

>  <Name> (697)
Dimethyl Fumarate

>  <Synonyms> (697)
N/A

>  <Target> (697)
Others

>  <Form> (697)
Free Base

>  <CAS> (697)
624-49-7

>  <URL> (697)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
GSK1120212.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (698)
913

>  <Formula> (698)
C26H23FIN5O4

>  <MolWeight> (698)
615.3947932

>  <Cat> (698)
S2673

>  <Name> (698)
GSK1120212 (Trametinib)

>  <Synonyms> (698)
GSK212 

>  <Target> (698)
MEK 

>  <Form> (698)
Free Base

>  <CAS> (698)
871700-17-3

>  <URL> (698)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

$$$$
ICG001.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (699)
914

>  <Formula> (699)
C33H32N4O4

>  <MolWeight> (699)
548.63158

>  <Cat> (699)
S2662

>  <Name> (699)
ICG-001

>  <Synonyms> (699)
N/A

>  <Target> (699)
Wnt/beta-catenin

>  <Form> (699)
Free Base

>  <CAS> (699)
780757-88-2

>  <URL> (699)
http://www.selleckchem.com/products/icg-001.html

$$$$
SNX5422.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (700)
916

>  <Formula> (700)
C25H30F3N5O4

>  <MolWeight> (700)
521.5320096

>  <Cat> (700)
S2656

>  <Name> (700)
PF-04929113 (SNX-5422)

>  <Synonyms> (700)
N/A 

>  <Target> (700)
HSP

>  <Form> (700)
Free Base

>  <CAS> (700)
908115-27-5

>  <URL> (700)
http://www.selleckchem.com/products/pf-04929113.html

$$$$
ADL5859.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (701)
917

>  <Formula> (701)
C24H29ClN2O3

>  <MolWeight> (701)
428.95166

>  <Cat> (701)
S1139

>  <Name> (701)
ADL5859 HCl

>  <Synonyms> (701)
N/A 

>  <Target> (701)
Opioid Receptor

>  <Form> (701)
Hydrochloride

>  <CAS> (701)
850173-95-4

>  <URL> (701)
http://www.selleckchem.com/products/ADL-5859.html

$$$$
BMY7378.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (702)
918

>  <Formula> (702)
C22H33Cl2N3O3

>  <MolWeight> (702)
458.42172

>  <Cat> (702)
S2691

>  <Name> (702)
BMY 7378 Dihydrochloride

>  <Synonyms> (702)
N/A

>  <Target> (702)
5-HT Receptor

>  <Form> (702)
Dihydrochloride

>  <CAS> (702)
21102-95-4

>  <URL> (702)
http://www.selleckchem.com/products/bmy-7378.html

$$$$
Ciprofibrate.cdx
csChFnd80/07302014132D

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C13H14Cl2O3

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>  <Cat> (703)
S2665

>  <Name> (703)
Ciprofibrate

>  <Synonyms> (703)
N/A

>  <Target> (703)
PPAR

>  <Form> (703)
Free Base

>  <CAS> (703)
52214-84-3

>  <URL> (703)
http://www.selleckchem.com/products/ciprofibrate.html

$$$$
PHA-665752.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (704)
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>  <Formula> (704)
C32H34Cl2N4O4S

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>  <Cat> (704)
S1070

>  <Name> (704)
PHA-665752

>  <Synonyms> (704)
N/A 

>  <Target> (704)
c-Met

>  <Form> (704)
Free Base

>  <CAS> (704)
477575-56-7

>  <URL> (704)
http://www.selleckchem.com/products/PHA-665752.html

$$$$
Amoxicillin sodium.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (705)
921

>  <Formula> (705)
C16H18N3NaO5S

>  <MolWeight> (705)
387.38599

>  <Cat> (705)
S2565

>  <Name> (705)
Amoxicillin sodium (Amox)

>  <Synonyms> (705)
Amoxycillin 

>  <Target> (705)
Antifection

>  <Form> (705)
Sodium Salt

>  <CAS> (705)
34642-77-8

>  <URL> (705)
http://www.selleckchem.com/products/amoxicillin-(amox).html

$$$$
Geldanamycin.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (706)
922

>  <Formula> (706)
C29H40N2O9

>  <MolWeight> (706)
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>  <Cat> (706)
S2713

>  <Name> (706)
Geldanamycin

>  <Synonyms> (706)
N/A

>  <Target> (706)
HSP

>  <Form> (706)
Free Base

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30562-34-6

>  <URL> (706)
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897016-82-9

>  <URL> (707)
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186392-40-5

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http://www.selleckchem.com/products/cp-91149.html

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1116235-97-2

>  <URL> (709)
http://www.selleckchem.com/products/gsk1838705a.html

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N/A 

>  <Target> (710)
Aurora Kinase

>  <Form> (710)
Free Base

>  <CAS> (710)
942918-07-2

>  <URL> (710)
http://www.selleckchem.com/products/gsk1070916.html

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>  <Name> (711)
JTC-801

>  <Synonyms> (711)
N/A

>  <Target> (711)
Opioid Receptor

>  <Form> (711)
Hydrochloride

>  <CAS> (711)
244218-51-7

>  <URL> (711)
http://www.selleckchem.com/products/jtc-801.html

$$$$
TG101348.cdx
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Fedratinib (SAR302503, TG101348)

>  <Synonyms> (712)
N/A

>  <Target> (712)
JAK 

>  <Form> (712)
Free Base

>  <CAS> (712)
936091-26-8

>  <URL> (712)
http://www.selleckchem.com/products/tg-101348.html

$$$$
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N/A

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PI3K, mTOR

>  <Form> (713)
Free Base

>  <CAS> (713)
1007207-67-1

>  <URL> (713)
http://www.selleckchem.com/products/ch5132799.html

$$$$
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 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 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
M  END
>  <Mol_ID> (714)
935

>  <Formula> (714)
C23H30N8O3S

>  <MolWeight> (714)
498.6011

>  <Cat> (714)
S2696

>  <Name> (714)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (714)
N/A 

>  <Target> (714)
mTOR, PI3K

>  <Form> (714)
Free Base

>  <CAS> (714)
1032754-93-0

>  <URL> (714)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/07302014132D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    5.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    7.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    7.9380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (715)
936

>  <Formula> (715)
C14H16ClF2N3S

>  <MolWeight> (715)
331.8117464

>  <Cat> (715)
S2695

>  <Name> (715)
Nepicastat hydrochloride

>  <Synonyms> (715)
SYN117

>  <Target> (715)
Hydroxylase

>  <Form> (715)
Hydrochloride

>  <CAS> (715)
170151-24-3

>  <URL> (715)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/07302014132D

 27 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 C   0  0  3  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
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1024    0.0000 N   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
    8.4702    0.7073    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
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    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
    3.6331    4.8951    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
    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
    0.0000    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5332    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  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  4  1  0  0  0  0
  1 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  1  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (716)
937

>  <Formula> (716)
C20H23BrN2O4

>  <MolWeight> (716)
435.31162

>  <Cat> (716)
S2585

>  <Name> (716)
Brompheniramine hydrogen maleate

>  <Synonyms> (716)
N/A

>  <Target> (716)
Histamine Receptor

>  <Form> (716)
Maleate

>  <CAS> (716)
980-71-2

>  <URL> (716)
http://www.selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/07302014132D

 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> (717)
938

>  <Formula> (717)
C24H26N2O4

>  <MolWeight> (717)
406.47424

>  <Cat> (717)
S1831

>  <Name> (717)
Carvedilol

>  <Synonyms> (717)
Coreg, Dilatrend

>  <Target> (717)
Adrenergic Receptor

>  <Form> (717)
Free Base

>  <CAS> (717)
72956-09-3

>  <URL> (717)
http://www.selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/07302014132D

 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> (718)
939

>  <Formula> (718)
C9H14ClNO2

>  <MolWeight> (718)
203.66596

>  <Cat> (718)
S2569

>  <Name> (718)
Phenylephrine hydrochloride

>  <Synonyms> (718)
N/A

>  <Target> (718)
Adrenergic Receptor

>  <Form> (718)
Hydrochloride

>  <CAS> (718)
61-76-7

>  <URL> (718)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/07302014132D

 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
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M  END
>  <Mol_ID> (719)
940

>  <Formula> (719)
C24H34O4

>  <MolWeight> (719)
386.52436

>  <Cat> (719)
S2567

>  <Name> (719)
Medroxyprogesterone acetate

>  <Synonyms> (719)
Medroxyprogesterone 17-acetate, MPA 

>  <Target> (719)
Estrogen/progestogen Receptor

>  <Form> (719)
Free Base

>  <CAS> (719)
71-58-9

>  <URL> (719)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (720)
942

>  <Formula> (720)
C16H25ClN2O

>  <MolWeight> (720)
296.8355

>  <Cat> (720)
S3189

>  <Name> (720)
Ropinirole HCl

>  <Synonyms> (720)
N/A 

>  <Target> (720)
Dopamine Receptor

>  <Form> (720)
HCl

>  <CAS> (720)
91374-20-8

>  <URL> (720)
http://www.selleckchem.com/products/ropinirole-hydrochloride.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/07302014132D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (721)
944

>  <Formula> (721)
C21H21Cl2NO5

>  <MolWeight> (721)
438.30114

>  <Cat> (721)
S2679

>  <Name> (721)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (721)
N/A

>  <Target> (721)
CDK

>  <Form> (721)
Hydrochloride

>  <CAS> (721)
131740-09-5

>  <URL> (721)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (722)
945

>  <Formula> (722)
C22H19BrF2N2O3

>  <MolWeight> (722)
477.2986664

>  <Cat> (722)
S2726

>  <Name> (722)
PH-797804

>  <Synonyms> (722)
N/A

>  <Target> (722)
p38 MAPK

>  <Form> (722)
Free Base

>  <CAS> (722)
586379-66-0

>  <URL> (722)
http://www.selleckchem.com/products/ph-797804.html

$$$$
PF299804.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (723)
946

>  <Formula> (723)
C24H25ClFN5O2

>  <MolWeight> (723)
469.9390032

>  <Cat> (723)
S2727

>  <Name> (723)
Dacomitinib (PF299804, PF-00299804)

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>  <Target> (723)
EGFR

>  <Form> (723)
Free Base

>  <CAS> (723)
1110813-31-4

>  <URL> (723)
http://www.selleckchem.com/products/pf299804.html

$$$$
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INK 128 (MLN0128)

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N/A 

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mTOR 

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Free Base

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1224844-38-5

>  <URL> (724)
http://www.selleckchem.com/products/ink128.html

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csChFnd80/07302014132D

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DPP-4

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668270-12-0

>  <URL> (725)
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>  <Mol_ID> (728)
952

>  <Formula> (728)
C26H29N5O2

>  <MolWeight> (728)
443.54076

>  <Cat> (728)
S2730

>  <Name> (728)
Crenolanib (CP-868596)

>  <Synonyms> (728)
N/A 

>  <Target> (728)
PDGFR

>  <Form> (728)
Free Base

>  <CAS> (728)
670220-88-9

>  <URL> (728)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
Erdosteine.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (729)
953

>  <Formula> (729)
C8H11NO4S2

>  <MolWeight> (729)
249.30724

>  <Cat> (729)
S1825

>  <Name> (729)
Erdosteine

>  <Synonyms> (729)
N/A

>  <Target> (729)
Others

>  <Form> (729)
Free Base

>  <CAS> (729)
84611-23-4 

>  <URL> (729)
http://www.selleckchem.com/products/erdosteine.html

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/07302014132D

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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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 31 32  2  0  0  0  0
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 40 41  2  0  0  0  0
 41 37  1  0  0  0  0
M  END
>  <Mol_ID> (730)
955

>  <Formula> (730)
C29H30N6O6

>  <MolWeight> (730)
558.5851

>  <Cat> (730)
S1604

>  <Name> (730)
Olmesartan medoxomil (Benicar)

>  <Synonyms> (730)
Olmetec 

>  <Target> (730)
RAAS

>  <Form> (730)
Free Base

>  <CAS> (730)
144689-63-4

>  <URL> (730)
http://www.selleckchem.com/products/olmesartan-medoxomil-Benicar.html

$$$$
PAC1.cdx
csChFnd80/07302014132D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 13  3  1  0  0  0  0
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M  END
>  <Mol_ID> (731)
956

>  <Formula> (731)
C23H28N4O2

>  <MolWeight> (731)
392.49402

>  <Cat> (731)
S2738

>  <Name> (731)
PAC-1

>  <Synonyms> (731)
Procaspase activating compound 1

>  <Target> (731)
Caspase

>  <Form> (731)
Free Base

>  <CAS> (731)
315183-21-2

>  <URL> (731)
http://www.selleckchem.com/products/pac-1.html

$$$$
Pramipexole.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (732)
957

>  <Formula> (732)
C10H17N3S

>  <MolWeight> (732)
211.32708

>  <Cat> (732)
S2460

>  <Name> (732)
Pramipexole (Mirapex)

>  <Synonyms> (732)
Mirapexin, Sifrol

>  <Target> (732)
Dopamine Receptor

>  <Form> (732)
Free Base

>  <CAS> (732)
104632-26-0

>  <URL> (732)
http://www.selleckchem.com/products/Pramipexole-Mirapex.html

$$$$
AG-1478.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (733)
959

>  <Formula> (733)
C16H14ClN3O2

>  <MolWeight> (733)
315.75426

>  <Cat> (733)
S2728

>  <Name> (733)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (733)
Tyrphostin AG-1478

>  <Target> (733)
EGFR

>  <Form> (733)
Free Base

>  <CAS> (733)
153436-53-4

>  <URL> (733)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (734)
960

>  <Formula> (734)
C22H27N5O4

>  <MolWeight> (734)
425.48088

>  <Cat> (734)
S2743

>  <Name> (734)
PF-04691502

>  <Synonyms> (734)
N/A

>  <Target> (734)
mTOR, PI3K, Akt

>  <Form> (734)
Free Base

>  <CAS> (734)
1013101-36-4 

>  <URL> (734)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Adenine hydrochloride.cdx
csChFnd80/07302014132D

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    2.1544    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> (735)
961

>  <Formula> (735)
C5H6ClN5

>  <MolWeight> (735)
171.58764

>  <Cat> (735)
S1983

>  <Name> (735)
Adenine hydrochloride

>  <Synonyms> (735)
N/A

>  <Target> (735)
DNA/RNA Synthesis

>  <Form> (735)
Hydrochloride

>  <CAS> (735)
2922-28-3 

>  <URL> (735)
http://www.selleckchem.com/products/adenine-hydrochloride.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/07302014132D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (736)
962

>  <Formula> (736)
C28H32ClN3O6

>  <MolWeight> (736)
542.02318

>  <Cat> (736)
S2017

>  <Name> (736)
Benidipine hydrochloride

>  <Synonyms> (736)
N/A

>  <Target> (736)
calcium channel

>  <Form> (736)
Hydrochloride

>  <CAS> (736)
91599-74-5

>  <URL> (736)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

$$$$
RS-127445.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (737)
964

>  <Formula> (737)
C17H16FN3

>  <MolWeight> (737)
281.3274432

>  <Cat> (737)
S2698

>  <Name> (737)
RS-127445

>  <Synonyms> (737)
N/A

>  <Target> (737)
5-HT Receptor

>  <Form> (737)
Free Base

>  <CAS> (737)
199864-87-3

>  <URL> (737)
http://www.selleckchem.com/products/rs-127445.html

$$$$
Fluticasone propionate.cdx
csChFnd80/07302014132D

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    9.8101    8.1253    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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 11 26  1  6  0  0  0
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 17 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (738)
965

>  <Formula> (738)
C25H31F3O5S

>  <MolWeight> (738)
500.5708496

>  <Cat> (738)
S1992

>  <Name> (738)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (738)
N/A 

>  <Target> (738)
Glucocorticoid Receptor

>  <Form> (738)
Free Base

>  <CAS> (738)
80474-14-2

>  <URL> (738)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (739)
966

>  <Formula> (739)
C42H52N4O12

>  <MolWeight> (739)
804.88188

>  <Cat> (739)
S2020

>  <Name> (739)
Formoterol hemifumarate

>  <Synonyms> (739)
N/A

>  <Target> (739)
Adrenergic Receptor

>  <Form> (739)
Hemifumarate

>  <CAS> (739)
43229-80-7

>  <URL> (739)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/07302014132D

 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> (740)
967

>  <Formula> (740)
C23H23NO5S

>  <MolWeight> (740)
425.49742

>  <Cat> (740)
S2024

>  <Name> (740)
Ketotifen fumarate (Zaditor)

>  <Synonyms> (740)
N/A 

>  <Target> (740)
Histamine Receptor

>  <Form> (740)
Fumarate 

>  <CAS> (740)
34580-14-8

>  <URL> (740)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Lacidipine.cdx
csChFnd80/07302014132D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (741)
968

>  <Formula> (741)
C26H33NO6

>  <MolWeight> (741)
455.54332

>  <Cat> (741)
S1994

>  <Name> (741)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (741)
Lacipil, Motens

>  <Target> (741)
Calcium Channel 

>  <Form> (741)
Free Base

>  <CAS> (741)
103890-78-4

>  <URL> (741)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/07302014132D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    2.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  5  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (742)
969

>  <Formula> (742)
C17H19N3

>  <MolWeight> (742)
265.35286

>  <Cat> (742)
S2016

>  <Name> (742)
Mirtazapine (Remeron, Avanza)

>  <Synonyms> (742)
N/A 

>  <Target> (742)
5-HT Receptor

>  <Form> (742)
Free Base

>  <CAS> (742)
85650-52-8 

>  <URL> (742)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Mometasone furoate.cdx
csChFnd80/07302014132D

 37 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  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
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    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
   10.8248    3.5000    0.0000 C   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
    8.9395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    6.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    7.1974    0.0000 Cl  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
   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3425    7.8198    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
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (743)
970

>  <Formula> (743)
C27H30Cl2O6

>  <MolWeight> (743)
521.4295

>  <Cat> (743)
S1987

>  <Name> (743)
Mometasone furoate

>  <Synonyms> (743)
N/A

>  <Target> (743)
Glucocorticoid Receptor

>  <Form> (743)
Furoate

>  <CAS> (743)
83919-23-7

>  <URL> (743)
http://www.selleckchem.com/products/mometasone-furoate.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/07302014132D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (744)
972

>  <Formula> (744)
C8H12ClNO3

>  <MolWeight> (744)
205.63878

>  <Cat> (744)
S3113

>  <Name> (744)
Pyridoxine hydrochloride

>  <Synonyms> (744)
N/A 

>  <Target> (744)
Vitamin

>  <Form> (744)
Hydrochloride

>  <CAS> (744)
58-56-0

>  <URL> (744)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/07302014132D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (745)
973

>  <Formula> (745)
C15H25ClN2O2

>  <MolWeight> (745)
300.8242

>  <Cat> (745)
S2573

>  <Name> (745)
Tetracaine hydrochloride (Pontocaine)

>  <Synonyms> (745)
N/A 

>  <Target> (745)
Calcium Channel

>  <Form> (745)
Hydrochloride 

>  <CAS> (745)
136-47-0

>  <URL> (745)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/07302014132D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (746)
974

>  <Formula> (746)
C20H30ClN5O3

>  <MolWeight> (746)
423.9369

>  <Cat> (746)
S2025

>  <Name> (746)
Urapidil hydrochloride

>  <Synonyms> (746)
N/A

>  <Target> (746)
5-HT Receptor

>  <Form> (746)
Hydrochloride

>  <CAS> (746)
64887-14-5

>  <URL> (746)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Aspartame.cdx
csChFnd80/07302014132D

 21 21  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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   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
    8.4997    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 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 13  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (747)
977

>  <Formula> (747)
C14H18N2O5

>  <MolWeight> (747)
294.30312

>  <Cat> (747)
S2036

>  <Name> (747)
Aspartame

>  <Synonyms> (747)
Nutrasweet

>  <Target> (747)
Others

>  <Form> (747)
Free Base

>  <CAS> (747)
22839-47-0

>  <URL> (747)
http://www.selleckchem.com/products/aspartame.html

$$$$
Bifonazole.cdx
csChFnd80/07302014132D

 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> (748)
978

>  <Formula> (748)
C22H18N2

>  <MolWeight> (748)
310.39172

>  <Cat> (748)
S1854

>  <Name> (748)
Bifonazole

>  <Synonyms> (748)
N/A

>  <Target> (748)
Antifection

>  <Form> (748)
Free Base

>  <CAS> (748)
60628-96-8

>  <URL> (748)
http://www.selleckchem.com/products/bifonazole.html

$$$$
Butoconazole nitrate.cdx
csChFnd80/07302014132D

 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> (749)
979

>  <Formula> (749)
C19H18Cl3N3O3S

>  <MolWeight> (749)
474.78852

>  <Cat> (749)
S1833

>  <Name> (749)
Butoconazole nitrate

>  <Synonyms> (749)
N/A

>  <Target> (749)
Antifection

>  <Form> (749)
Nitrate

>  <CAS> (749)
64872-77-1

>  <URL> (749)
http://www.selleckchem.com/products/butoconazole-nitrate.html

$$$$
Ganciclovir.cdx
csChFnd80/07302014132D

 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> (750)
980

>  <Formula> (750)
C9H13N5O4

>  <MolWeight> (750)
255.23062

>  <Cat> (750)
S1878

>  <Name> (750)
Ganciclovir

>  <Synonyms> (750)
Cytovene

>  <Target> (750)
Antifection

>  <Form> (750)
Free Base

>  <CAS> (750)
82410-32-0

>  <URL> (750)
http://www.selleckchem.com/products/ganciclovir.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/07302014132D

 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> (751)
981

>  <Formula> (751)
C18H23N3O4S

>  <MolWeight> (751)
377.45792

>  <Cat> (751)
S2038

>  <Name> (751)
Phentolamine Mesylate 

>  <Synonyms> (751)
Regitine

>  <Target> (751)
adrenergic receptor

>  <Form> (751)
Mesylate 

>  <CAS> (751)
65-28-1

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

$$$$
Uridine.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (752)
983

>  <Formula> (752)
C9H12N2O6

>  <MolWeight> (752)
244.20138

>  <Cat> (752)
S2029

>  <Name> (752)
Uridine

>  <Synonyms> (752)
N/A

>  <Target> (752)
DNA/RNA Synthesis

>  <Form> (752)
Free Base

>  <CAS> (752)
58-96-8

>  <URL> (752)
http://www.selleckchem.com/products/uridine.html

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/07302014132D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8303    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (753)
984

>  <Formula> (753)
C18H28N2O7

>  <MolWeight> (753)
384.42412

>  <Cat> (753)
S1657

>  <Name> (753)
Enalaprilat dihydrate

>  <Synonyms> (753)
N/A

>  <Target> (753)
RAAS

>  <Form> (753)
Dihydrate

>  <CAS> (753)
84680-54-6 

>  <URL> (753)
http://www.selleckchem.com/products/Enalaprilat.html

$$$$
Cefoperazone acid.cdx
csChFnd80/07302014132D

 45 49  0  0  0  0  0  0  0  0999 V2000
    5.8404   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   10.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    9.6324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2653   11.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   12.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6653   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   13.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   11.7324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   13.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   14.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   11.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   10.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518   12.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518    9.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    9.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3605   11.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859    8.7204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3335    9.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6248    7.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6114    6.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2503    5.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9590    6.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256    2.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2402    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3235    8.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6758    8.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0381    9.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0482   10.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6959   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3857   10.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    5.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1880    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1645    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    8.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 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 14  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  2  0  0  0  0
  7 21  1  1  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  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 25 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 25  1  0  0  0  0
 37 40  1  0  0  0  0
 30 41  2  0  0  0  0
 31 42  2  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 45  1  6  0  0  0
M  END
>  <Mol_ID> (754)
985

>  <Formula> (754)
C25H27N9O8S2

>  <MolWeight> (754)
645.66738

>  <Cat> (754)
S1611

>  <Name> (754)
Cefoperazone (Cefobid)

>  <Synonyms> (754)
N/A 

>  <Target> (754)
Antifection

>  <Form> (754)
Free Base

>  <CAS> (754)
62893-19-0

>  <URL> (754)
http://www.selleckchem.com/products/cefoperazone-cefobid.html

$$$$
Acemetacin.cdx
csChFnd80/07302014132D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907    6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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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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  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (755)
986

>  <Formula> (755)
C21H18ClNO6

>  <MolWeight> (755)
415.82372

>  <Cat> (755)
S2602

>  <Name> (755)
Acemetacin (Emflex)

>  <Synonyms> (755)
N/A 

>  <Target> (755)
COX

>  <Form> (755)
Free Base

>  <CAS> (755)
53164-05-9

>  <URL> (755)
http://www.selleckchem.com/products/acemetacin-emflex.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/07302014132D

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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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   16.9868    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8624   11.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 36  1  6  0  0  0
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 35 38  1  0  0  0  0
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 48 13  1  0  0  0  0
 41 49  1  6  0  0  0
 30 50  1  6  0  0  0
 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (756)
987

>  <Formula> (756)
C33H47NO13

>  <MolWeight> (756)
665.72518

>  <Cat> (756)
S1517

>  <Name> (756)
Natamycin

>  <Synonyms> (756)
Pimaricin

>  <Target> (756)
Antifection

>  <Form> (756)
Free Base

>  <CAS> (756)
7681-93-8

>  <URL> (756)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/07302014132D

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.7879    0.0000 C   0  0  1  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
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  6  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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 11 10  1  1  0  0  0
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M  END
>  <Mol_ID> (757)
988

>  <Formula> (757)
C47H75NO17

>  <MolWeight> (757)
926.0949

>  <Cat> (757)
S1934

>  <Name> (757)
Nystatin (Fungicidin)

>  <Synonyms> (757)
N/A

>  <Target> (757)
Others

>  <Form> (757)
Free Base

>  <CAS> (757)
1400-61-9

>  <URL> (757)
http://www.selleckchem.com/products/Nystatin(Mycostatin).htm

$$$$
Clobetasol propionate.cdx
csChFnd80/07302014132D

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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
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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
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 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
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 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (758)
990

>  <Formula> (758)
C25H32ClFO5

>  <MolWeight> (758)
466.9699832

>  <Cat> (758)
S2584

>  <Name> (758)
Clobetasol propionate

>  <Synonyms> (758)
N/A

>  <Target> (758)
Glucocorticoid Receptor

>  <Form> (758)
Free Base

>  <CAS> (758)
25122-46-7

>  <URL> (758)
http://www.selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/07302014132D

 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
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    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (759)
991

>  <Formula> (759)
C15H10Cl2N2O2

>  <MolWeight> (759)
321.1581

>  <Cat> (759)
S2610

>  <Name> (759)
Lonidamine

>  <Synonyms> (759)
N/A

>  <Target> (759)
Others

>  <Form> (759)
Free Base

>  <CAS> (759)
50264-69-2

>  <URL> (759)
http://www.selleckchem.com/products/lonidamine.html

$$$$
L-Thyroxine.cdx
csChFnd80/07302014132D

 24 25  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
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    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    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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  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 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
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  1  0  0  0
M  END
>  <Mol_ID> (760)
992

>  <Formula> (760)
C15H11I4NO4

>  <MolWeight> (760)
776.87002

>  <Cat> (760)
S2599

>  <Name> (760)
L-Thyroxine

>  <Synonyms> (760)
N/A

>  <Target> (760)
Others

>  <Form> (760)
Free Base

>  <CAS> (760)
51-48-9

>  <URL> (760)
http://www.selleckchem.com/products/l-thyroxine.html

$$$$
Miglitol.cdx
csChFnd80/07302014132D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0951    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4927    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    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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  4 10  1  1  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (761)
993

>  <Formula> (761)
C8H17NO5

>  <MolWeight> (761)
207.22428

>  <Cat> (761)
S2589

>  <Name> (761)
Miglitol (Glyset)

>  <Synonyms> (761)
N/A 

>  <Target> (761)
Others

>  <Form> (761)
Free Base

>  <CAS> (761)
72432-03-2

>  <URL> (761)
http://www.selleckchem.com/products/miglitol-glyset.html

$$$$
Pioglitazone.cdx
csChFnd80/07302014132D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    3.6289    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (762)
995

>  <Formula> (762)
C19H20N2O3S

>  <MolWeight> (762)
356.4387

>  <Cat> (762)
S2590

>  <Name> (762)
Pioglitazone (Actos)

>  <Synonyms> (762)
N/A 

>  <Target> (762)
PPAR

>  <Form> (762)
Free Base

>  <CAS> (762)
111025-46-8

>  <URL> (762)
http://www.selleckchem.com/products/pioglitazone-actos.html

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/07302014132D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (763)
996

>  <Formula> (763)
C22H25ClN2O8

>  <MolWeight> (763)
480.8955

>  <Cat> (763)
S2574

>  <Name> (763)
Tetracycline hydrochloride

>  <Synonyms> (763)
N/A

>  <Target> (763)
Antifection

>  <Form> (763)
Hydrochloride

>  <CAS> (763)
64-75-5

>  <URL> (763)
http://www.selleckchem.com/products/tetracycline-hydrochloride.html

$$$$
Thiamphenicol.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (764)
997

>  <Formula> (764)
C12H15Cl2NO5S

>  <MolWeight> (764)
356.2222

>  <Cat> (764)
S2583

>  <Name> (764)
Thiamphenicol (Thiophenicol)

>  <Synonyms> (764)
N/A 

>  <Target> (764)
Antifection

>  <Form> (764)
Free Base

>  <CAS> (764)
15318-45-3

>  <URL> (764)
http://www.selleckchem.com/products/thiamphenicol-thiophenicol.html

$$$$
Tolfenamic acid.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (765)
998

>  <Formula> (765)
C14H12ClNO2

>  <MolWeight> (765)
261.70358

>  <Cat> (765)
S1959

>  <Name> (765)
Tolfenamic acid

>  <Synonyms> (765)
N/A

>  <Target> (765)
COX

>  <Form> (765)
Free Base

>  <CAS> (765)
13710-19-5

>  <URL> (765)
http://www.selleckchem.com/products/tolfenamic-acid.html

$$$$
Tolvaptan.cdx
csChFnd80/07302014132D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (766)
999

>  <Formula> (766)
C26H25ClN2O3

>  <MolWeight> (766)
448.9413

>  <Cat> (766)
S2593

>  <Name> (766)
Tolvaptan (OPC-41061)

>  <Synonyms> (766)
Samsca 

>  <Target> (766)
Estrogen/progestogen Receptor

>  <Form> (766)
Free Base

>  <CAS> (766)
150683-30-0

>  <URL> (766)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Zidovudine.cdx
csChFnd80/07302014132D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (767)
1000

>  <Formula> (767)
C10H13N5O4

>  <MolWeight> (767)
267.24132

>  <Cat> (767)
S2579

>  <Name> (767)
Zidovudine (Retrovir)

>  <Synonyms> (767)
azidothymidine

>  <Target> (767)
Reverse Transcriptase

>  <Form> (767)
Free Base

>  <CAS> (767)
30516-87-1

>  <URL> (767)
http://www.selleckchem.com/products/zidovudine-retrovir.html

$$$$
Geniposide.cdx
csChFnd80/07302014132D

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 10  9  1  1  0  0  0
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M  END
>  <Mol_ID> (768)
1004

>  <Formula> (768)
C17H24O10

>  <MolWeight> (768)
388.36646

>  <Cat> (768)
S2411

>  <Name> (768)
Geniposide

>  <Synonyms> (768)
N/A

>  <Target> (768)
Others

>  <Form> (768)
Free Base

>  <CAS> (768)
24512-63-8

>  <URL> (768)
http://www.selleckchem.com/products/geniposide.html

$$$$
Gliclazide.cdx
csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10 13  2  0  0  0  0
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>  <Mol_ID> (769)
1006

>  <Formula> (769)
C15H21N3O3S

>  <MolWeight> (769)
323.41054

>  <Cat> (769)
S2601

>  <Name> (769)
Gliclazide (Diamicron)

>  <Synonyms> (769)
N/A 

>  <Target> (769)
Potassium Channel

>  <Form> (769)
Free Base

>  <CAS> (769)
21187-98-4

>  <URL> (769)
http://www.selleckchem.com/products/gliclazide-diamicron.html

$$$$
Idebenone.cdx
csChFnd80/07302014132D

 24 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (770)
1007

>  <Formula> (770)
C19H30O5

>  <MolWeight> (770)
338.4385

>  <Cat> (770)
S2605

>  <Name> (770)
Idebenone

>  <Synonyms> (770)
N/A

>  <Target> (770)
ROS

>  <Form> (770)
Free Base

>  <CAS> (770)
58186-27-9

>  <URL> (770)
http://www.selleckchem.com/products/idebenone.html

$$$$
Quinapril hydrochloride.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (771)
1009

>  <Formula> (771)
C25H31ClN2O5

>  <MolWeight> (771)
474.97704

>  <Cat> (771)
S2581

>  <Name> (771)
Quinapril hydrochloride (Accupril)

>  <Synonyms> (771)
N/A 

>  <Target> (771)
RAAS

>  <Form> (771)
Hydrochloride

>  <CAS> (771)
82586-55-8

>  <URL> (771)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Atracurium besylate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (772)
1011

>  <Formula> (772)
C65H82N2O18S2

>  <MolWeight> (772)
1243.47918

>  <Cat> (772)
S1832

>  <Name> (772)
Atracurium besylate

>  <Synonyms> (772)
N/A

>  <Target> (772)
AChR

>  <Form> (772)
Dibesylate

>  <CAS> (772)
64228-81-5

>  <URL> (772)
http://www.selleckchem.com/products/atracurium-besylate.html

$$$$
Captopril.cdx
csChFnd80/07302014132D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    1.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
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  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (773)
1012

>  <Formula> (773)
C9H15NO3S

>  <MolWeight> (773)
217.2853

>  <Cat> (773)
S2051

>  <Name> (773)
Captopril (Capoten)

>  <Synonyms> (773)
N/A 

>  <Target> (773)
RAAS

>  <Form> (773)
Free Base

>  <CAS> (773)
62571-86-2

>  <URL> (773)
http://www.selleckchem.com/products/captopril-capoten.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/07302014132D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1983    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (774)
1013

>  <Formula> (774)
C21H22ClN

>  <MolWeight> (774)
323.85908

>  <Cat> (774)
S2044

>  <Name> (774)
Cyproheptadine hydrochloride (Periactin)

>  <Synonyms> (774)
N/A 

>  <Target> (774)
Histamine Receptor

>  <Form> (774)
Hydrochloride

>  <CAS> (774)
969-33-5 

>  <URL> (774)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Cyproterone acetate.cdx
csChFnd80/07302014132D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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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M  END
>  <Mol_ID> (775)
1014

>  <Formula> (775)
C24H29ClO4

>  <MolWeight> (775)
416.93766

>  <Cat> (775)
S2042

>  <Name> (775)
Cyproterone acetate

>  <Synonyms> (775)
N/A

>  <Target> (775)
Androgen Receptor/P450

>  <Form> (775)
Free Base

>  <CAS> (775)
427-51-0

>  <URL> (775)
http://www.selleckchem.com/products/cyproterone-acetate.html

$$$$
Doxifluridine.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (776)
1016

>  <Formula> (776)
C9H11FN2O5

>  <MolWeight> (776)
246.1924432

>  <Cat> (776)
S2045

>  <Name> (776)
Doxifluridine

>  <Synonyms> (776)
N/A

>  <Target> (776)
Phosphorylase

>  <Form> (776)
Free Base

>  <CAS> (776)
436349

>  <URL> (776)
http://www.selleckchem.com/products/doxifluridine.html

$$$$
Gimeracil.cdx
csChFnd80/07302014132D

  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
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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
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M  END
>  <Mol_ID> (777)
1017

>  <Formula> (777)
C5H4ClNO2

>  <MolWeight> (777)
145.54376

>  <Cat> (777)
S2055

>  <Name> (777)
Gimeracil

>  <Synonyms> (777)
N/A

>  <Target> (777)
Dehydrogenase

>  <Form> (777)
Free Base

>  <CAS> (777)
103766-25-2

>  <URL> (777)
http://www.selleckchem.com/products/gimeracil.html

$$$$
Memantine HCl.cdx
csChFnd80/07302014132D

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    8.3216    0.9987    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  2  8  1  0  0  0  0
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 11 10  1  0  0  0  0
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  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (778)
1018

>  <Formula> (778)
C12H22ClN

>  <MolWeight> (778)
215.76278

>  <Cat> (778)
S2043

>  <Name> (778)
Memantine hydrochloride (Namenda)

>  <Synonyms> (778)
N/A 

>  <Target> (778)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (778)
Hydrochloride

>  <CAS> (778)
41100-52-1

>  <URL> (778)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
JNJ1661010.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (779)
1019

>  <Formula> (779)
C19H19N5OS

>  <MolWeight> (779)
365.45206

>  <Cat> (779)
S2828

>  <Name> (779)
JNJ 1661010

>  <Synonyms> (779)
N/A 

>  <Target> (779)
FAAH

>  <Form> (779)
Free Base

>  <CAS> (779)
681136-29-8

>  <URL> (779)
http://www.selleckchem.com/products/jnj-1661010.html

$$$$
CP 673451.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (780)
1021

>  <Formula> (780)
C24H27N5O2

>  <MolWeight> (780)
417.50348

>  <Cat> (780)
S1536

>  <Name> (780)
CP 673451

>  <Synonyms> (780)
CP673451 

>  <Target> (780)
Others

>  <Form> (780)
Free Base

>  <CAS> (780)
343787-29-1

>  <URL> (780)
http://www.selleckchem.com/products/CP-673451.html

$$$$
LY2811376.cdx
csChFnd80/07302014132D

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    8.4786    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 11  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (781)
1022

>  <Formula> (781)
C15H14F2N4S

>  <MolWeight> (781)
320.3602664

>  <Cat> (781)
S1528

>  <Name> (781)
LY2811376

>  <Synonyms> (781)
LY 2811376 

>  <Target> (781)
5-alpha Reductase

>  <Form> (781)
Free Base

>  <CAS> (781)
1194044-20-6

>  <URL> (781)
http://www.selleckchem.com/products/LY2811376.html

$$$$
Thalidomide.cdx
csChFnd80/07302014132D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    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
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (782)
1023

>  <Formula> (782)
C13H10N2O4

>  <MolWeight> (782)
258.2295

>  <Cat> (782)
S1193

>  <Name> (782)
Thalidomide

>  <Synonyms> (782)
Thalomid 

>  <Target> (782)
E3 Ligase ,TNF-alpha

>  <Form> (782)
Free Base

>  <CAS> (782)
50-35-1

>  <URL> (782)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/07302014132D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (783)
1024

>  <Formula> (783)
C23H36N2O2

>  <MolWeight> (783)
372.54414

>  <Cat> (783)
S1197

>  <Name> (783)
Finasteride

>  <Synonyms> (783)
N/A 

>  <Target> (783)
5-alpha Reductase

>  <Form> (783)
Free Base

>  <CAS> (783)
98319-26-7

>  <URL> (783)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/07302014132D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7701    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (784)
1025

>  <Formula> (784)
C22H35NO8

>  <MolWeight> (784)
441.5152

>  <Cat> (784)
S1206

>  <Name> (784)
Bisoprolol fumarate

>  <Synonyms> (784)
EMD33512

>  <Target> (784)
Adrenergic Receptor

>  <Form> (784)
fumarate

>  <CAS> (784)
104344-23-2

>  <URL> (784)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Dacarbazine.cdx
csChFnd80/07302014132D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (785)
1026

>  <Formula> (785)
C6H10N6O

>  <MolWeight> (785)
182.1832

>  <Cat> (785)
S1221

>  <Name> (785)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (785)
DTIC 

>  <Target> (785)
DNA/RNA Synthesis

>  <Form> (785)
Free Base

>  <CAS> (785)
891986

>  <URL> (785)
http://www.selleckchem.com/products/Dacarbazine.html

$$$$
Entecavir hydrate.cdx
csChFnd80/07302014132D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (786)
1027

>  <Formula> (786)
C12H17N5O4

>  <MolWeight> (786)
295.29448

>  <Cat> (786)
S1252

>  <Name> (786)
Entecavir hydrate

>  <Synonyms> (786)
Baraclude 

>  <Target> (786)
Reverse Transcriptase

>  <Form> (786)
Hydrate

>  <CAS> (786)
209216-23-9

>  <URL> (786)
http://www.selleckchem.com/products/Entecavir.html

$$$$
Rufinamide.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    0.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (787)
1028

>  <Formula> (787)
C10H8F2N4O

>  <MolWeight> (787)
238.1935264

>  <Cat> (787)
S1256

>  <Name> (787)
Rufinamide (Banzel)

>  <Synonyms> (787)
Banzel 

>  <Target> (787)
Sodium Channel

>  <Form> (787)
Free Base

>  <CAS> (787)
106308-44-5

>  <URL> (787)
http://www.selleckchem.com/products/Rufinamide.html

$$$$
Acarbose.cdx
csChFnd80/07302014132D

 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> (788)
1029

>  <Formula> (788)
C25H43NO18

>  <MolWeight> (788)
645.60482

>  <Cat> (788)
S1271

>  <Name> (788)
Acarbose

>  <Synonyms> (788)
Prandase, Precose, Glucobay, Bay-g 5421 

>  <Target> (788)
Others

>  <Form> (788)
Free Base

>  <CAS> (788)
56180-94-0

>  <URL> (788)
http://www.selleckchem.com/products/Acarbose.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/07302014132D

 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> (789)
1030

>  <Formula> (789)
C14H22N2O

>  <MolWeight> (789)
234.33728

>  <Cat> (789)
S1357

>  <Name> (789)
Lidocaine (Alphacaine)

>  <Synonyms> (789)
Alphacaine, Xylocaine, lignocaine

>  <Target> (789)
Histamine Receptor

>  <Form> (789)
Free Base

>  <CAS> (789)
137-58-6

>  <URL> (789)
http://www.selleckchem.com/products/Lidocaine.html

$$$$

csChFnd80/07302014132D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4530   10.3749    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.0931    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    7.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    6.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7245    8.3328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2669    9.8265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9603    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    5.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    9.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    5.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2293    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    4.5566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    0.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341    2.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  1  0  0  0
  4 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  1  0  0  0
  6 15  1  6  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (790)
1031

>  <Formula> (790)
C19H24BrNO5S2

>  <MolWeight> (790)
490.43156

>  <Cat> (790)
S2547

>  <Name> (790)
Tiotropium Bromide hydrate

>  <Synonyms> (790)
N/A 

>  <Target> (790)
AChR

>  <Form> (790)
quaternary-N bromide salt&hydr

>  <CAS> (790)
139404-48-1

>  <URL> (790)
http://www.selleckchem.com/products/Tiotropium-Bromide-hydrate.html

$$$$
ADX47273.cdx
csChFnd80/07302014132D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    6.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   12.2849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (791)
1033

>  <Formula> (791)
C20H17F2N3O2

>  <MolWeight> (791)
369.3646864

>  <Cat> (791)
S2690

>  <Name> (791)
ADX-47273

>  <Synonyms> (791)
N/A 

>  <Target> (791)
GluR

>  <Form> (791)
Free Base

>  <CAS> (791)
851881-60-2

>  <URL> (791)
http://www.selleckchem.com/products/adx-47273.html

$$$$
PHA.cdx
csChFnd80/07302014132D

 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> (792)
1034

>  <Formula> (792)
C12H11N3O

>  <MolWeight> (792)
213.23524

>  <Cat> (792)
S2742

>  <Name> (792)
PHA-767491

>  <Synonyms> (792)
N/A 

>  <Target> (792)
CDK

>  <Form> (792)
Free Base

>  <CAS> (792)
845714-00-3

>  <URL> (792)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/07302014132D

 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> (793)
1035

>  <Formula> (793)
C18H30ClNO3

>  <MolWeight> (793)
343.8887

>  <Cat> (793)
S1827

>  <Name> (793)
Betaxolol hydrochloride (Betoptic)

>  <Synonyms> (793)
Lokren ,Kerlone 

>  <Target> (793)
Adrenergic Receptor

>  <Form> (793)
Hydrochloride

>  <CAS> (793)
63659-19-8

>  <URL> (793)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/07302014132D

 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> (794)
1036

>  <Formula> (794)
C7H6NaO3

>  <MolWeight> (794)
161.11051

>  <Cat> (794)
S3137

>  <Name> (794)
Sodium salicylate

>  <Synonyms> (794)
N/A 

>  <Target> (794)
NF-¦ÊB

>  <Form> (794)
sodium salt

>  <CAS> (794)
54-21-7

>  <URL> (794)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
Trimethoprim.cdx
csChFnd80/07302014132D

 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> (795)
1040

>  <Formula> (795)
C14H18N4O3

>  <MolWeight> (795)
290.31772

>  <Cat> (795)
S3129

>  <Name> (795)
Trimethoprim

>  <Synonyms> (795)
N/A 

>  <Target> (795)
Antifection

>  <Form> (795)
Free Base

>  <CAS> (795)
738-70-5

>  <URL> (795)
http://www.selleckchem.com/products/trimethoprim.html

$$$$
Estradiol Valerate.cdx
csChFnd80/07302014132D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    6.7302    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
   14.6430    6.7302    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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (796)
1042

>  <Formula> (796)
C23H32O3

>  <MolWeight> (796)
356.49838

>  <Cat> (796)
S3149

>  <Name> (796)
Estradiol valerate

>  <Synonyms> (796)
N/A 

>  <Target> (796)
Estrogen/progestogen Receptor

>  <Form> (796)
Free Base

>  <CAS> (796)
979-32-8

>  <URL> (796)
http://www.selleckchem.com/products/estradiol-valerate.html

$$$$
Articaine hydrochloride.cdx
csChFnd80/07302014132D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.5536    3.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1970    2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    6.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
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 13 14  1  0  0  0  0
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  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (797)
1043

>  <Formula> (797)
C13H21ClN2O3S

>  <MolWeight> (797)
320.83544

>  <Cat> (797)
S3150

>  <Name> (797)
Articaine HCl

>  <Synonyms> (797)
N/A 

>  <Target> (797)
Others

>  <Form> (797)
Hydrochloride

>  <CAS> (797)
23964-57-0

>  <URL> (797)
http://www.selleckchem.com/products/articaine-hydrochloride.html

$$$$
Gliquidone.cdx
csChFnd80/07302014132D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   17.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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 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
 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> (798)
1044

>  <Formula> (798)
C27H33N3O6S

>  <MolWeight> (798)
527.63242

>  <Cat> (798)
S3151

>  <Name> (798)
Gliquidone

>  <Synonyms> (798)
Glurenorm 

>  <Target> (798)
Potassium Channel

>  <Form> (798)
Free Base

>  <CAS> (798)
33342-05-1

>  <URL> (798)
http://www.selleckchem.com/products/gliquidone.html

$$$$
Butenafine Hydrochloride.cdx
csChFnd80/07302014132D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.8000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3738    0.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
  1 11  1  0  0  0  0
 12 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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (799)
1045

>  <Formula> (799)
C23H28ClN

>  <MolWeight> (799)
353.92812

>  <Cat> (799)
S3154

>  <Name> (799)
Butenafine HCl

>  <Synonyms> (799)
N/A 

>  <Target> (799)
Antifection

>  <Form> (799)
HCl

>  <CAS> (799)
101827-46-7

>  <URL> (799)
http://www.selleckchem.com/products/butenafine-hydrochloride.html

$$$$
Mepivacaine hydrochloride.cdx
csChFnd80/07302014132D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    6.0622    4.1510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4510    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  5  1  0  0  0  0
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  1  6  1  0  0  0  0
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  2  7  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
 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
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (800)
1046

>  <Formula> (800)
C15H23ClN2O

>  <MolWeight> (800)
282.80892

>  <Cat> (800)
S3155

>  <Name> (800)
Mepivacaine HCl

>  <Synonyms> (800)
N/A 

>  <Target> (800)
Sodium Channel

>  <Form> (800)
HCl

>  <CAS> (800)
1722-62-9

>  <URL> (800)
http://www.selleckchem.com/products/mepivacaine-hydrochloride.html

$$$$
Benztropine mesylate.cdx
csChFnd80/07302014132D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (801)
1048

>  <Formula> (801)
C22H29NO4S

>  <MolWeight> (801)
403.53496

>  <Cat> (801)
S3163

>  <Name> (801)
Benztropine mesylate

>  <Synonyms> (801)
N/A 

>  <Target> (801)
Histamine Receptor

>  <Form> (801)
Mesylate

>  <CAS> (801)
132-17-2

>  <URL> (801)
http://www.selleckchem.com/products/benztropine-mesylate.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/07302014132D

 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> (802)
1049

>  <Formula> (802)
C8H14Cl2N2

>  <MolWeight> (802)
209.11616

>  <Cat> (802)
S3176

>  <Name> (802)
Betahistine 2HCl

>  <Synonyms> (802)
N/A 

>  <Target> (802)
Histamine Receptor

>  <Form> (802)
2HCl

>  <CAS> (802)
5579-84-0

>  <URL> (802)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Brinzolamide.cdx
csChFnd80/07302014132D

 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> (803)
1050

>  <Formula> (803)
C12H21N3O5S3

>  <MolWeight> (803)
383.50724

>  <Cat> (803)
S3178

>  <Name> (803)
Brinzolamide

>  <Synonyms> (803)
Azopt 

>  <Target> (803)
Carbonic Anhydrase

>  <Form> (803)
Free Base

>  <CAS> (803)
138890-62-7

>  <URL> (803)
http://www.selleckchem.com/products/brinzolamide.html

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/07302014132D

 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> (804)
1052

>  <Formula> (804)
C22H27BrN2O2S

>  <MolWeight> (804)
463.43098

>  <Cat> (804)
S3180

>  <Name> (804)
Eletriptan HBr

>  <Synonyms> (804)
N/A 

>  <Target> (804)
5-HT Receptor

>  <Form> (804)
HBr

>  <CAS> (804)
177834-92-3

>  <URL> (804)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

$$$$
Ticarcillin sodium.cdx
csChFnd80/07302014132D

 27 27  0  0  0  0  0  0  0  0999 V2000
   13.8741    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    2.3861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3583    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373    4.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741    3.3075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7865    2.6075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0865    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266    0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328    1.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489    0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9257    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9889    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1388    2.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1288    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7664    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4811    2.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1504    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8434    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9624    4.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248    5.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0771    5.5943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4710    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8233    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7376    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   10.3377    2.9784    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
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  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
 18 22  1  0  0  0  0
 17 19  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 23  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (805)
1054

>  <Formula> (805)
C15H16N2Na2O6S2

>  <MolWeight> (805)
430.40688

>  <Cat> (805)
S3193

>  <Name> (805)
Ticarcillin sodium

>  <Synonyms> (805)
N/A 

>  <Target> (805)
Others

>  <Form> (805)
Sodium

>  <CAS> (805)
29457-07-6

>  <URL> (805)
http://www.selleckchem.com/products/ticarcillin-sodium.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/07302014132D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (806)
1056

>  <Formula> (806)
C21H26Cl2F3N3S

>  <MolWeight> (806)
480.4174496

>  <Cat> (806)
S3201

>  <Name> (806)
Trifluoperazine 2HCl

>  <Synonyms> (806)
 N/A 

>  <Target> (806)
Dopamine Receptor

>  <Form> (806)
Dihydrochlorid

>  <CAS> (806)
440-17-5

>  <URL> (806)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Reboxetine mesylate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (807)
1060

>  <Formula> (807)
C20H27NO6S

>  <MolWeight> (807)
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>  <Cat> (807)
S3199

>  <Name> (807)
Reboxetine mesylate

>  <Synonyms> (807)
N/A 

>  <Target> (807)
Others

>  <Form> (807)
Mesylate

>  <CAS> (807)
98769-84-7

>  <URL> (807)
http://www.selleckchem.com/products/reboxetine-mesylate.html

$$$$
Triflusal.cdx
csChFnd80/07302014132D

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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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M  END
>  <Mol_ID> (808)
1061

>  <Formula> (808)
C10H7F3O4

>  <MolWeight> (808)
248.1553896

>  <Cat> (808)
S3200

>  <Name> (808)
Triflusal

>  <Synonyms> (808)
N/A 

>  <Target> (808)
COX

>  <Form> (808)
Free Base

>  <CAS> (808)
322-79-2

>  <URL> (808)
http://www.selleckchem.com/products/triflusal.html

$$$$
AZD 6482.cdx
csChFnd80/07302014132D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (809)
1062

>  <Formula> (809)
C22H24N4O4

>  <MolWeight> (809)
408.45036

>  <Cat> (809)
S1462

>  <Name> (809)
AZD6482

>  <Synonyms> (809)
N/A 

>  <Target> (809)
PI3K

>  <Form> (809)
Free Base

>  <CAS> (809)
1173900-33-8

>  <URL> (809)
http://www.selleckchem.com/products/azd6482.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/07302014132D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (810)
1063

>  <Formula> (810)
C22H19ClN6O2S

>  <MolWeight> (810)
466.94326

>  <Cat> (810)
S2755

>  <Name> (810)
Varlitinib

>  <Synonyms> (810)
ARRY334543

>  <Target> (810)
EGFR

>  <Form> (810)
Free Base

>  <CAS> (810)
845272-21-1

>  <URL> (810)
http://www.selleckchem.com/products/arry334543.html

$$$$
Fexofenadine HCl.cdx
csChFnd80/07302014132D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (811)
1066

>  <Formula> (811)
C32H40ClNO4

>  <MolWeight> (811)
538.1173

>  <Cat> (811)
S3208

>  <Name> (811)
Fexofenadine HCl

>  <Synonyms> (811)
N/A 

>  <Target> (811)
Histamine Receptor

>  <Form> (811)
hydrochloride

>  <CAS> (811)
153439-40-8

>  <URL> (811)
http://www.selleckchem.com/products/fexofenadine-hcl.html

$$$$
Moclobemide.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (812)
1067

>  <Formula> (812)
C13H17ClN2O2

>  <MolWeight> (812)
268.73928

>  <Cat> (812)
S3212

>  <Name> (812)
Moclobemide (Ro 111163)

>  <Synonyms> (812)
N/A 

>  <Target> (812)
MAO

>  <Form> (812)
Free Base

>  <CAS> (812)
71320-77-9

>  <URL> (812)
http://www.selleckchem.com/products/moclobemide.html

$$$$
Tideglusib.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (813)
1068

>  <Formula> (813)
C19H14N2O2S

>  <MolWeight> (813)
334.39166

>  <Cat> (813)
S2823

>  <Name> (813)
Tideglusib

>  <Synonyms> (813)
N/A 

>  <Target> (813)
GSK-3

>  <Form> (813)
Free Base

>  <CAS> (813)
865854-05-3 

>  <URL> (813)
http://www.selleckchem.com/products/tideglusib.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (814)
1072

>  <Formula> (814)
C40H57N5O7

>  <MolWeight> (814)
719.90988

>  <Cat> (814)
S2853

>  <Name> (814)
Carfilzomib (PR-171)

>  <Synonyms> (814)
N/A 

>  <Target> (814)
Proteasome

>  <Form> (814)
Free Base

>  <CAS> (814)
868540-17-4

>  <URL> (814)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/07302014132D

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    6.8735    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2453    0.9368    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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 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (815)
1073

>  <Formula> (815)
C17H14O4S

>  <MolWeight> (815)
314.35566

>  <Cat> (815)
S3043

>  <Name> (815)
Rofecoxib (Vioxx)

>  <Synonyms> (815)
N/A 

>  <Target> (815)
COX

>  <Form> (815)
Free Base

>  <CAS> (815)
N/A 

>  <URL> (815)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Azilsartan.cdx
csChFnd80/07302014132D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.8262    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    1.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2347    3.6814    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 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 34  2  0  0  0  0
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  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (816)
1074

>  <Formula> (816)
C25H20N4O5

>  <MolWeight> (816)
456.4501

>  <Cat> (816)
S3046

>  <Name> (816)
Azilsartan (TAK-536)

>  <Synonyms> (816)
N/A 

>  <Target> (816)
RAAS

>  <Form> (816)
Free Base

>  <CAS> (816)
147403-03-0

>  <URL> (816)
http://www.selleckchem.com/products/azilsartan-tak-536.html

$$$$
Cinepazide maleate.cdx
csChFnd80/07302014132D

 38 39  0  0  0  0  0  0  0  0999 V2000
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    9.4904    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3401    3.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7650    7.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368    5.6493    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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 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
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 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
  4  7  1  0  0  0  0
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 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (817)
1075

>  <Formula> (817)
C26H35N3O9

>  <MolWeight> (817)
533.5708

>  <Cat> (817)
S3045

>  <Name> (817)
Cinepazide maleate

>  <Synonyms> (817)
N/A 

>  <Target> (817)
Calcium Channel

>  <Form> (817)
Maleate

>  <CAS> (817)
26328-04-1

>  <URL> (817)
http://www.selleckchem.com/products/cinepazide-maleate.html

$$$$
Semaxanib.cdx
csChFnd80/07302014132D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 11  2  0  0  0  0
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (818)
1077

>  <Formula> (818)
C15H14N2O

>  <MolWeight> (818)
238.28446

>  <Cat> (818)
S2845

>  <Name> (818)
Semaxanib (SU5416)

>  <Synonyms> (818)
N/A 

>  <Target> (818)
VEGFR

>  <Form> (818)
Free Base

>  <CAS> (818)
194413-58-6

>  <URL> (818)
http://www.selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/07302014132D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (819)
1078

>  <Formula> (819)
C18H22N4O4

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358.39168

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SAR131675

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VEGFR

>  <Form> (819)
Free Base

>  <CAS> (819)
N/A

>  <URL> (819)
http://www.selleckchem.com/products/sar131675.html

$$$$
Equol.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (820)
1079

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C15H14O3

>  <MolWeight> (820)
242.26986

>  <Cat> (820)
S2450

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Equol

>  <Synonyms> (820)
N/A 

>  <Target> (820)
Estrogen/progestogen Receptor

>  <Form> (820)
Free Base

>  <CAS> (820)
531-95-3

>  <URL> (820)
http://www.selleckchem.com/products/equol.html

$$$$
SB-269970 HCl.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (821)
1080

>  <Formula> (821)
C18H29ClN2O3S

>  <MolWeight> (821)
388.95246

>  <Cat> (821)
S2849

>  <Name> (821)
SB-269970 HCl

>  <Synonyms> (821)
N/A 

>  <Target> (821)
5-HT Receptor

>  <Form> (821)
Hydrochloride

>  <CAS> (821)
261901-57-9

>  <URL> (821)
http://www.selleckchem.com/products/sb-269970-hcl.html

$$$$
IMD0354.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (822)
1085

>  <Formula> (822)
C15H8ClF6NO2

>  <MolWeight> (822)
383.6729392

>  <Cat> (822)
S2864

>  <Name> (822)
IMD0354

>  <Synonyms> (822)
N/A

>  <Target> (822)
IKK

>  <Form> (822)
Free Base

>  <CAS> (822)
978-62-1

>  <URL> (822)
http://www.selleckchem.com/products/imd-0354.html

$$$$
E7050.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (823)
1088

>  <Formula> (823)
C33H37F2N7O4

>  <MolWeight> (823)
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>  <Cat> (823)
S2859

>  <Name> (823)
Golvatinib (E7050) 

>  <Synonyms> (823)
E7050

>  <Target> (823)
c-Met, VEGFR

>  <Form> (823)
Free Base

>  <CAS> (823)
928037-13-2

>  <URL> (823)
http://www.selleckchem.com/products/golvatinib-e7050.html

$$$$
Bosentan hydrate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (824)
1089

>  <Formula> (824)
C27H31N5O7S

>  <MolWeight> (824)
569.62934

>  <Cat> (824)
S3051

>  <Name> (824)
Bosentan Hydrate

>  <Synonyms> (824)
N/A

>  <Target> (824)
ETA Receptor

>  <Form> (824)
Hydrate

>  <CAS> (824)
157212-55-0

>  <URL> (824)
http://www.selleckchem.com/products/bosentan-hydrate.html

$$$$
WHI-P154.cdx
csChFnd80/07302014132D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (825)
1090

>  <Formula> (825)
C16H14BrN3O3

>  <MolWeight> (825)
376.20466

>  <Cat> (825)
S2867

>  <Name> (825)
WHI-P154

>  <Synonyms> (825)
N/A

>  <Target> (825)
JAK, EGFR

>  <Form> (825)
Free Base

>  <CAS> (825)
211555-04-3

>  <URL> (825)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Alverine citrate.cdx
csChFnd80/07302014132D

 34 34  0  0  0  0  0  0  0  0999 V2000
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   10.9119    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0  0  0  0
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M  END
>  <Mol_ID> (826)
1092

>  <Formula> (826)
C26H35NO7

>  <MolWeight> (826)
473.5586

>  <Cat> (826)
S3054

>  <Name> (826)
Alverine Citrate

>  <Synonyms> (826)
N/A

>  <Target> (826)
OX Receptor

>  <Form> (826)
Citrate

>  <CAS> (826)
5560-59-8

>  <URL> (826)
http://www.selleckchem.com/products/alverine-citrate.html

$$$$
Azelnidipine.cdx
csChFnd80/07302014132D

 43 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (827)
1093

>  <Formula> (827)
C33H34N4O6

>  <MolWeight> (827)
582.64626

>  <Cat> (827)
S3053

>  <Name> (827)
Azelnidipine

>  <Synonyms> (827)
N/A

>  <Target> (827)
Calcium Channel

>  <Form> (827)
Free Base

>  <CAS> (827)
123524-52-7

>  <URL> (827)
http://www.selleckchem.com/products/azelnidipine.html

$$$$
Forskolin.cdx
csChFnd80/07302014132D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   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
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    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
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (828)
1094

>  <Formula> (828)
C22H34O7

>  <MolWeight> (828)
410.50116

>  <Cat> (828)
S2449

>  <Name> (828)
Forskolin

>  <Synonyms> (828)
Coleonol

>  <Target> (828)
cAMP

>  <Form> (828)
Free Base

>  <CAS> (828)
66575-29-9

>  <URL> (828)
http://www.selleckchem.com/products/forskolin.html

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/07302014132D

 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
   15.2972    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0848    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
   28.6340    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.2350    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9555    5.2500    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
  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  2  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  2  0  0  0  0
  3 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 18 21  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
 16 28  1  0  0  0  0
M  END
>  <Mol_ID> (829)
1095

>  <Formula> (829)
C22H32Cl4N10

>  <MolWeight> (829)
578.36848

>  <Cat> (829)
S3067

>  <Name> (829)
Chlorhexidine HCl

>  <Synonyms> (829)
N/A

>  <Target> (829)
Antifection

>  <Form> (829)
Dihydrochlorid

>  <CAS> (829)
3697-42-5

>  <URL> (829)
http://www.selleckchem.com/products/chlorhexidine-hcl.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/07302014132D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (830)
1096

>  <Formula> (830)
C18H22Cl2N2O2

>  <MolWeight> (830)
369.28548

>  <Cat> (830)
S3063

>  <Name> (830)
Diclofenac Diethylamine

>  <Synonyms> (830)
N/A

>  <Target> (830)
COX

>  <Form> (830)
Diethylamine

>  <CAS> (830)
78213-16-8

>  <URL> (830)
http://www.selleckchem.com/products/diclofenac-diethylamine.html

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/07302014132D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    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
    2.4249    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2166    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.0785    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  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
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (831)
1097

>  <Formula> (831)
C14H10Cl2KNO2

>  <MolWeight> (831)
334.239

>  <Cat> (831)
S3062

>  <Name> (831)
Diclofenac Potassium

>  <Synonyms> (831)
N/A

>  <Target> (831)
Immunology & Inflammation related

>  <Form> (831)
Potassium

>  <CAS> (831)
15307-81-0

>  <URL> (831)
http://www.selleckchem.com/products/diclofenac-potassium.html

$$$$
Epinephrine HCl.cdx
csChFnd80/07302014132D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    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  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
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (832)
1098

>  <Formula> (832)
C9H14ClNO3

>  <MolWeight> (832)
219.66536

>  <Cat> (832)
S3061

>  <Name> (832)
Epinephrine HCl (Adrenaline)

>  <Synonyms> (832)
N/A

>  <Target> (832)
Adrenergic Receptor

>  <Form> (832)
HCl 

>  <CAS> (832)
55-31-2

>  <URL> (832)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

$$$$
Inosine.cdx
csChFnd80/07302014132D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8822    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0954    6.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    6.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  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
  5 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (833)
1099

>  <Formula> (833)
C10H12N4O5

>  <MolWeight> (833)
268.22608

>  <Cat> (833)
S2442

>  <Name> (833)
Inosine

>  <Synonyms> (833)
N/A

>  <Target> (833)
Others

>  <Form> (833)
Free Base

>  <CAS> (833)
58-63-9

>  <URL> (833)
http://www.selleckchem.com/products/inosine.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/07302014132D

 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
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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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    0.0000    0.0024    0.0000 O   0  0  0  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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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    3.6373    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  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
 17 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  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
 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
 34 36  1  0  0  0  0
 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> (834)
1100

>  <Formula> (834)
C28H37ClO7

>  <MolWeight> (834)
521.04218

>  <Cat> (834)
S3078

>  <Name> (834)
Beclomethasone dipropionate 

>  <Synonyms> (834)
Beclometasone dipropionate

>  <Target> (834)
Glucocorticoid Receptor

>  <Form> (834)
Free Base

>  <CAS> (834)
1327543

>  <URL> (834)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Naloxone HCL.cdx
csChFnd80/07302014132D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    5.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    6.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    5.1241    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  2  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  1  0  0  0
  2 19  1  1  0  0  0
  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
>  <Mol_ID> (835)
1101

>  <Formula> (835)
C19H22ClNO4

>  <MolWeight> (835)
363.83528

>  <Cat> (835)
S3066

>  <Name> (835)
Naloxone HCl

>  <Synonyms> (835)
N/A

>  <Target> (835)
Opioid Receptor

>  <Form> (835)
HCl

>  <CAS> (835)
357-08-4

>  <URL> (835)
http://www.selleckchem.com/products/naloxone-hcl.html

$$$$
Pircetam.cdx
csChFnd80/07302014132D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    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
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  6  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (836)
1102

>  <Formula> (836)
C6H10N2O2

>  <MolWeight> (836)
142.1558

>  <Cat> (836)
S3070

>  <Name> (836)
Piracetam

>  <Synonyms> (836)
N/A

>  <Target> (836)
GluR

>  <Form> (836)
Free Base

>  <CAS> (836)
7491-74-9

>  <URL> (836)
http://www.selleckchem.com/products/piracetam.html

$$$$
Dexmedetomidine.cdx
csChFnd80/07302014132D

 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
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (837)
1104

>  <Formula> (837)
C13H16N2

>  <MolWeight> (837)
200.27954

>  <Cat> (837)
S3075

>  <Name> (837)
Dexmedetomidine

>  <Synonyms> (837)
N/A

>  <Target> (837)
Adrenergic Receptor

>  <Form> (837)
Free Base

>  <CAS> (837)
113775-47-6

>  <URL> (837)
http://www.selleckchem.com/products/dexmedetomidine.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/07302014132D

 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> (838)
1105

>  <Formula> (838)
CNa3O5P

>  <MolWeight> (838)
191.950771

>  <Cat> (838)
S3076

>  <Name> (838)
Foscarnet Sodium

>  <Synonyms> (838)
N/A

>  <Target> (838)
Reverse Transcriptase

>  <Form> (838)
Sodium

>  <CAS> (838)
63585-09-1
63585-09-1

>  <URL> (838)
http://www.selleckchem.com/products/foscarnet-sodium.html

$$$$
Acesulfame potassium.cdx
csChFnd80/07302014132D

 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> (839)
1106

>  <Formula> (839)
C4H5KNO4S

>  <MolWeight> (839)
202.2501

>  <Cat> (839)
S2884

>  <Name> (839)
Acesulfame Potassium 

>  <Synonyms> (839)
N/A

>  <Target> (839)
Others

>  <Form> (839)
Potassium Salt

>  <CAS> (839)
55589-62-3

>  <URL> (839)
http://www.selleckchem.com/products/acesulfame-potassium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/07302014132D

 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> (840)
1107

>  <Formula> (840)
C9H10O3

>  <MolWeight> (840)
166.1739

>  <Cat> (840)
S2425

>  <Name> (840)
Apocynin (Acetovanillone)

>  <Synonyms> (840)
N/A

>  <Target> (840)
NADPH oxidase

>  <Form> (840)
Free Base

>  <CAS> (840)
498-02-2

>  <URL> (840)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/07302014132D

 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> (841)
1108

>  <Formula> (841)
C23H28O6

>  <MolWeight> (841)
400.46482

>  <Cat> (841)
S3600

>  <Name> (841)
Schisandrin B

>  <Synonyms> (841)
N/A

>  <Target> (841)
Others

>  <Form> (841)
Free Base

>  <CAS> (841)
61281-37-6

>  <URL> (841)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/07302014132D

 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> (842)
1109

>  <Formula> (842)
C38H44O8

>  <MolWeight> (842)
628.75116

>  <Cat> (842)
S2448

>  <Name> (842)
Gambogic Acid

>  <Synonyms> (842)
N/A

>  <Target> (842)
Bcl-2,Caspase

>  <Form> (842)
Free Base

>  <CAS> (842)
2752-65-0

>  <URL> (842)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/07302014132D

 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> (843)
1110

>  <Formula> (843)
C22H19ClO3

>  <MolWeight> (843)
366.83746

>  <Cat> (843)
S3079

>  <Name> (843)
Atovaquone (Atavaquone)

>  <Synonyms> (843)
N/A

>  <Target> (843)
Antifection

>  <Form> (843)
Free Base

>  <CAS> (843)
95233-18-4

>  <URL> (843)
http://www.selleckchem.com/products/atovaquone-atavaquone.html

$$$$
Camostat mesilate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (844)
1114

>  <Formula> (844)
C21H26N4O8S

>  <MolWeight> (844)
494.51814

>  <Cat> (844)
S2874

>  <Name> (844)
Camostat Mesilate (FOY-305)

>  <Synonyms> (844)
N/A

>  <Target> (844)
HCV Protease

>  <Form> (844)
Mesilate

>  <CAS> (844)
59721-29-8

>  <URL> (844)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/07302014132D

 38 41  0  0  0  0  0  0  0  0999 V2000
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   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (845)
1115

>  <Formula> (845)
C30H30ClN3O4

>  <MolWeight> (845)
532.0299

>  <Cat> (845)
S3052

>  <Name> (845)
Rupatadine Fumarate

>  <Synonyms> (845)
N/A

>  <Target> (845)
Histamine Receptor

>  <Form> (845)
Fumarate

>  <CAS> (845)
182349-12-8

>  <URL> (845)
http://www.selleckchem.com/products/rupatadine-fumarate.html

$$$$
Guanosine.cdx
csChFnd80/07302014132D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (846)
1118

>  <Formula> (846)
C10H13N5O5

>  <MolWeight> (846)
283.24072

>  <Cat> (846)
S2439

>  <Name> (846)
Guanosine

>  <Synonyms> (846)
N/A

>  <Target> (846)
Others

>  <Form> (846)
Free base

>  <CAS> (846)
118-00-3

>  <URL> (846)
http://www.selleckchem.com/products/guanosine.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/07302014132D

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 31 34  2  0  0  0  0
 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> (847)
1122

>  <Formula> (847)
C28H32N2O7

>  <MolWeight> (847)
508.56288

>  <Cat> (847)
S3083

>  <Name> (847)
Indacaterol Maleate

>  <Synonyms> (847)
N/A

>  <Target> (847)
Adrenergic Receptor

>  <Form> (847)
Maleate

>  <CAS> (847)
753498-25-8

>  <URL> (847)
http://www.selleckchem.com/products/indacaterol-maleate.html

$$$$
Betulinic acid.cdx
csChFnd80/07302014132D

 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
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
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  1  3  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
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  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (848)
1123

>  <Formula> (848)
C30H48O3

>  <MolWeight> (848)
456.70032

>  <Cat> (848)
S3603

>  <Name> (848)
Betulinic acid

>  <Target> (848)
N/A

>  <Form> (848)
Free Base

>  <CAS> (848)
472-15-1

>  <URL> (848)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/07302014132D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3493    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
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  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (849)
1124

>  <Formula> (849)
C20H24O6

>  <MolWeight> (849)
360.40096

>  <Cat> (849)
S3604

>  <Name> (849)
Triptolide

>  <Synonyms> (849)
N/A

>  <Target> (849)
NF-¦ÊB

>  <Form> (849)
Free Base

>  <CAS> (849)
38748-32-2

>  <URL> (849)
http://www.selleckchem.com/products/triptolide.html

$$$$
PF-562271.cdx
csChFnd80/07302014132D

 35 38  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 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
    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
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 N   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
   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
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    2.8000    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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  9 10  2  0  0  0  0
  9 11  2  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
 16 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
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (850)
1125

>  <Formula> (850)
C21H20F3N7O3S

>  <MolWeight> (850)
507.4888096

>  <Cat> (850)
S2890

>  <Name> (850)
PF-562271

>  <Synonyms> (850)
N/A

>  <Form> (850)
Free Base

>  <CAS> (850)
717907-75-0

>  <URL> (850)
http://www.selleckchem.com/products/pf-562271.html

$$$$
Pirfenidone.cdx
csChFnd80/07302014132D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1980    2.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8987    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7109    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9943    4.8447    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
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 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (851)
1126

>  <Formula> (851)
C12H11NO

>  <MolWeight> (851)
185.22184

>  <Cat> (851)
S2907

>  <Name> (851)
Pirfenidone

>  <Synonyms> (851)
N/A

>  <Target> (851)
TGF-beta/Smad

>  <Form> (851)
Free Base

>  <CAS> (851)
53179-13-8

>  <URL> (851)
http://www.selleckchem.com/products/pirfenidone.html

$$$$
Tempol.cdx
csChFnd80/07302014132D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    0.7860    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5977    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
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2226-96-2

>  <URL> (852)
http://www.selleckchem.com/products/tempol-4-hydroxy-tempo.html

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N/A

>  <Target> (853)
5-HT Receptor

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Free Base

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209481-20-9

>  <URL> (853)
http://www.selleckchem.com/products/sb-271046.html

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SB 742457.cdx
csChFnd80/07302014132D

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>  <Target> (854)
5-HT Receptor

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Free Base

>  <CAS> (854)
607742-69-8

>  <URL> (854)
http://www.selleckchem.com/products/sb-742457.html

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csChFnd80/07302014132D

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N/A

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COX

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Free Base

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220991-20-8

>  <URL> (855)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

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JNJ7777120.cdx
csChFnd80/07302014132D

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S2905

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JNJ-7777120

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JNJ 7777120

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Histamine Receptor

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Free Base

>  <CAS> (856)
459168-41-3

>  <URL> (856)
http://www.selleckchem.com/products/jnj-7777120.html

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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  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> (857)
1141

>  <Formula> (857)
C23H27Cl2N3O2

>  <MolWeight> (857)
448.38538

>  <Cat> (857)
S1975

>  <Name> (857)
Aripiprazole (Abilify)

>  <Synonyms> (857)
N/A

>  <Target> (857)
5-HT Receptor

>  <Form> (857)
Free Base

>  <CAS> (857)
129722-12-9

>  <URL> (857)
http://www.selleckchem.com/products/aripiprazole-abilify.html

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/07302014132D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654    1.7378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (858)
1142

>  <Formula> (858)
C18H20ClNOS

>  <MolWeight> (858)
333.8755

>  <Cat> (858)
S2084

>  <Name> (858)
Duloxetine HCl (Cymbalta)

>  <Synonyms> (858)
N/A

>  <Target> (858)
5-HT Receptor

>  <Form> (858)
HCl

>  <CAS> (858)
136434-34-9

>  <URL> (858)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

$$$$
Almotriptan malate.cdx
csChFnd80/07302014132D

 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> (859)
1143

>  <Formula> (859)
C21H31N3O7S

>  <MolWeight> (859)
469.55174

>  <Cat> (859)
S2096

>  <Name> (859)
Almotriptan malate (Axert)

>  <Synonyms> (859)
N/A

>  <Target> (859)
5-HT Receptor

>  <Form> (859)
Malate

>  <CAS> (859)
181183-52-8

>  <URL> (859)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/07302014132D

 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> (860)
1144

>  <Formula> (860)
C19H21ClFNO3

>  <MolWeight> (860)
365.8263432

>  <Cat> (860)
S3005

>  <Name> (860)
Paroxetine HCl

>  <Synonyms> (860)
N/A

>  <Target> (860)
5-HT Receptor

>  <Form> (860)
Hydrochloride

>  <CAS> (860)
78246-49-8

>  <URL> (860)
http://www.selleckchem.com/products/paroxetine-hcl.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/07302014132D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (861)
1145

>  <Formula> (861)
C19H30ClN5O6

>  <MolWeight> (861)
459.9244

>  <Cat> (861)
S2059

>  <Name> (861)
Terazosin HCl Dihydrate

>  <Synonyms> (861)
N/A

>  <Target> (861)
Adrenergic Receptor

>  <Form> (861)
HCl & Dihydrate

>  <CAS> (861)
70024-40-7

>  <URL> (861)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/07302014132D

 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
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M  END
>  <Mol_ID> (862)
1146

>  <Formula> (862)
C27H37ClN2O5

>  <MolWeight> (862)
505.04608

>  <Cat> (862)
S2086

>  <Name> (862)
Ivabradine HCl (Procoralan)

>  <Synonyms> (862)
N/A

>  <Target> (862)
Adrenergic Receptor

>  <Form> (862)
HCl

>  <CAS> (862)
148849-67-6

>  <URL> (862)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Betaxolol.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (863)
1147

>  <Formula> (863)
C18H29NO3

>  <MolWeight> (863)
307.42776

>  <Cat> (863)
S2091

>  <Name> (863)
Betaxolol (Betoptic)

>  <Synonyms> (863)
N/A

>  <Target> (863)
Adrenergic Receptor

>  <Form> (863)
Free Base

>  <CAS> (863)
659-18-7

>  <URL> (863)
http://www.selleckchem.com/products/betaxolol-betoptic.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/07302014132D

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 84 86  2  0  0  0  0
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M  END
>  <Mol_ID> (864)
1149

>  <Formula> (864)
C65H82N2O18S2

>  <MolWeight> (864)
1243.47918

>  <Cat> (864)
S2113

>  <Name> (864)
Cisatracurium besylate (Nimbex)

>  <Synonyms> (864)
N/A

>  <Target> (864)
Adrenergic Receptor

>  <Form> (864)
Besylate

>  <CAS> (864)
96946-42-8

>  <URL> (864)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Levosulpiride.cdx
csChFnd80/07302014132D

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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  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 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (865)
1150

>  <Formula> (865)
C15H23N3O4S

>  <MolWeight> (865)
341.42582

>  <Cat> (865)
S2104

>  <Name> (865)
Levosulpiride (Levogastrol)

>  <Synonyms> (865)
N/A

>  <Target> (865)
Dopamine Receptor   

>  <Form> (865)
Free Base

>  <CAS> (865)
23672-07-3

>  <URL> (865)
http://www.selleckchem.com/products/levosulpiride-levogastrol.html

$$$$
Trimebutine.cdx
csChFnd80/07302014132D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 18 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (866)
1151

>  <Formula> (866)
C22H29NO5

>  <MolWeight> (866)
387.46936

>  <Cat> (866)
S2085

>  <Name> (866)
Trimebutine

>  <Synonyms> (866)
N/A

>  <Target> (866)
Opioid Receptor

>  <Form> (866)
Free Base

>  <CAS> (866)
39133-31-8

>  <URL> (866)
http://www.selleckchem.com/products/trimebutine.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/07302014132D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    1.2082    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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 10  5  1  0  0  0  0
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 14  8  1  0  0  0  0
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 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (867)
1152

>  <Formula> (867)
C20H24ClNO4

>  <MolWeight> (867)
377.86186

>  <Cat> (867)
S2103

>  <Name> (867)
Naltrexone HCl

>  <Synonyms> (867)
N/A

>  <Target> (867)
Opioid Receptor

>  <Form> (867)
HCl

>  <CAS> (867)
16676-29-2

>  <URL> (867)
http://www.selleckchem.com/products/naltrexone-hcl.html

$$$$
PF477736.cdx
csChFnd80/07302014132D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (868)
1153

>  <Formula> (868)
C22H25N7O2

>  <MolWeight> (868)
419.4796

>  <Cat> (868)
S2904

>  <Name> (868)
PF 477736

>  <Synonyms> (868)
PF-00477736

>  <Target> (868)
Chk

>  <Form> (868)
Free Base

>  <CAS> (868)
952021-60-2

>  <URL> (868)
http://www.selleckchem.com/products/pf-477736.html

$$$$
HC 030031.cdx
csChFnd80/07302014132D

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Calcium Channel

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Free Base

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349085-38-7

>  <URL> (869)
http://www.selleckchem.com/products/hc-030031.html

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>  <Synonyms> (870)
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>  <Target> (870)
FAK

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Free Base

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869288-64-2

>  <URL> (870)
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LPA Receptor

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Free Base

>  <CAS> (871)
355025-13-7

>  <URL> (871)
http://www.selleckchem.com/products/ki16198.html

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icotinib.cdx
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EGFR

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610798-31-7

>  <URL> (872)
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    4.9000    4.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504    3.3199    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
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  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
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 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (873)
1166

>  <Formula> (873)
C24H21N3OS

>  <MolWeight> (873)
399.50804

>  <Cat> (873)
S2928

>  <Name> (873)
TAK 715

>  <Synonyms> (873)
N/A 

>  <Target> (873)
p38 MAPK

>  <Form> (873)
Free Base

>  <CAS> (873)
303162-79-0

>  <URL> (873)
http://www.selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/07302014132D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.0923    0.6457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2454    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.9291    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
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (874)
1167

>  <Formula> (874)
C10H10N2O2S

>  <MolWeight> (874)
222.2636

>  <Cat> (874)
S2926

>  <Name> (874)
TDZD-8

>  <Synonyms> (874)
N/A

>  <Target> (874)
GSK-3

>  <Form> (874)
Free Base

>  <CAS> (874)
327036-89-5 

>  <URL> (874)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
Melatonin.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    4.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    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
    6.5989    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    1.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2894    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795    3.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  7 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  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (875)
1168

>  <Formula> (875)
C13H16N2O2

>  <MolWeight> (875)
232.27834

>  <Cat> (875)
S1204

>  <Name> (875)
Melatonin

>  <Synonyms> (875)
Melatonex

>  <Target> (875)
MT Receptor

>  <Form> (875)
Free Base

>  <CAS> (875)
73-31-4

>  <URL> (875)
http://www.selleckchem.com/products/Melatonin.html

$$$$
Felbamate.cdx
csChFnd80/07302014132D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    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
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  9 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
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (876)
1169

>  <Formula> (876)
C11H14N2O4

>  <MolWeight> (876)
238.23986

>  <Cat> (876)
S1330

>  <Name> (876)
Felbamate

>  <Synonyms> (876)
Felbatol

>  <Target> (876)
NMDAR

>  <Form> (876)
Free Base

>  <CAS> (876)
25451-15-4

>  <URL> (876)
http://www.selleckchem.com/products/Felbamate.html

$$$$
Fluvoxamine maleate.cdx
csChFnd80/07302014132D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    4.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    3.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6411    7.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558    6.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
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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
  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> (877)
1170

>  <Formula> (877)
C19H25F3N2O6

>  <MolWeight> (877)
434.4068096

>  <Cat> (877)
S1336

>  <Name> (877)
Fluvoxamine maleate

>  <Synonyms> (877)
Luvox

>  <Target> (877)
5-HT Receptor

>  <Form> (877)
Maleate

>  <CAS> (877)
61718-82-9

>  <URL> (877)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/07302014132D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    5.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  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> (878)
1171

>  <Formula> (878)
C15H12N2O2

>  <MolWeight> (878)
252.26798

>  <Cat> (878)
S1391

>  <Name> (878)
Oxcarbazepine

>  <Synonyms> (878)
Trileptal

>  <Target> (878)
Sodium Channel

>  <Form> (878)
Free Base

>  <CAS> (878)
28721-07-5

>  <URL> (878)
http://www.selleckchem.com/products/Oxcarbazepine.html

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/07302014132D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5914    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    3.4976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2287    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (879)
1173

>  <Formula> (879)
C8H8Cl3N3O4S2

>  <MolWeight> (879)
380.65582

>  <Cat> (879)
S1667

>  <Name> (879)
Trichlormethiazide (Achletin)

>  <Synonyms> (879)
Achletin, Diu-Hydrin, Triflumen

>  <Target> (879)
Others

>  <Form> (879)
Free Base

>  <CAS> (879)
133-67-5

>  <URL> (879)
http://www.selleckchem.com/products/Trichlormethiazide(Achletin).html

$$$$
Pranlukast.cdx
csChFnd80/07302014132D

 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
    8.2737    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6902    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9479    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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> (880)
1175

>  <Formula> (880)
C27H23N5O4

>  <MolWeight> (880)
481.50262

>  <Cat> (880)
S1829

>  <Name> (880)
Pranlukast

>  <Synonyms> (880)
N/A

>  <Target> (880)
Others

>  <Form> (880)
Free Base

>  <CAS> (880)
103177-37-3

>  <URL> (880)
http://www.selleckchem.com/products/pranlukast.html

$$$$
Oxfendazole.cdx
csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5175    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (881)
1176

>  <Formula> (881)
C15H13N3O3S

>  <MolWeight> (881)
315.34702

>  <Cat> (881)
S1830

>  <Name> (881)
Oxfendazole

>  <Synonyms> (881)
N/A

>  <Target> (881)
Antifection

>  <Form> (881)
Free Base

>  <CAS> (881)
53716-50-0

>  <URL> (881)
http://www.selleckchem.com/products/oxfendazole.html

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (882)
1177

>  <Formula> (882)
C9H9Cl2N5S

>  <MolWeight> (882)
290.17226

>  <Cat> (882)
S1437

>  <Name> (882)
Tizanidine HCl

>  <Synonyms> (882)
Zanaflex, Sirdalud

>  <Target> (882)
Adrenergic Receptor

>  <Form> (882)
Hydrochloride

>  <CAS> (882)
64461-82-1

>  <URL> (882)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/07302014132D

 60 62  0  0  0  0  0  0  0  0999 V2000
    3.6459   10.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   11.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   11.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    8.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4333    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    8.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955   10.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   11.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121   12.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   13.3195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2831   12.6195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664   13.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8479   12.6163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355   13.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    7.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8742    9.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0764   14.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9288    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (883)
1178

>  <Formula> (883)
C43H75NO16

>  <MolWeight> (883)
862.0527

>  <Cat> (883)
S4060

>  <Name> (883)
Erythromycin Ethylsuccinate

>  <Synonyms> (883)
N/A

>  <Target> (883)
Antifection

>  <Form> (883)
Free Base

>  <CAS> (883)
1264-62-6

>  <URL> (883)
http://www.selleckchem.com/products/erythromycin-ethylsuccinate.html

$$$$
Linezolid.cdx
csChFnd80/07302014132D

 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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (884)
1179

>  <Formula> (884)
C23H23N7O5

>  <MolWeight> (884)
477.47262

>  <Cat> (884)
S1497

>  <Name> (884)
Pralatrexate(Folotyn)

>  <Synonyms> (884)
Folotyn

>  <Target> (884)
DHFR

>  <Form> (884)
Free Base

>  <CAS> (884)
146464-95-1

>  <URL> (884)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/07302014132D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8539    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
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 21  2  1  0  0  0  0
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  1  6  1  6  0  0  0
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 18 25  2  0  0  0  0
  2  3  1  1  0  0  0
M  END
>  <Mol_ID> (885)
1180

>  <Formula> (885)
C20H34O5

>  <MolWeight> (885)
354.48096

>  <Cat> (885)
S1508

>  <Name> (885)
Alprostadil(Caverject)

>  <Synonyms> (885)
Prostaglandin E1, Edex, Muse, Liprostin

>  <Target> (885)
Immunology & Inflammation related

>  <Form> (885)
Free Base

>  <CAS> (885)
745-65-3

>  <URL> (885)
http://www.selleckchem.com/products/Alprostadil(Caverject).html

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/07302014132D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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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    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
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   10.8951    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (886)
1185

>  <Formula> (886)
C17H20N2O2

>  <MolWeight> (886)
284.3529

>  <Cat> (886)
S1913

>  <Name> (886)
Tropicamide

>  <Synonyms> (886)
N/A

>  <Target> (886)
AChR

>  <Form> (886)
Free Base

>  <CAS> (886)
1508-75-4

>  <URL> (886)
http://www.selleckchem.com/products/tropicamide.html

$$$$
Sulbactam.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5409    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0180    4.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    5.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (887)
1186

>  <Formula> (887)
C8H11NO5S

>  <MolWeight> (887)
233.24164

>  <Cat> (887)
S1958

>  <Name> (887)
Sulbactam

>  <Synonyms> (887)
N/A

>  <Target> (887)
Antifection

>  <Form> (887)
Free Base

>  <CAS> (887)
68373-14-8

>  <URL> (887)
http://www.selleckchem.com/products/sulbactam.html

$$$$
Pranoprofen.cdx
csChFnd80/07302014132D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (888)
1187

>  <Formula> (888)
C15H13NO3

>  <MolWeight> (888)
255.26862

>  <Cat> (888)
S1960

>  <Name> (888)
Pranoprofen

>  <Synonyms> (888)
N/A

>  <Target> (888)
COX

>  <Form> (888)
Free Base

>  <CAS> (888)
52549-17-4

>  <URL> (888)
http://www.selleckchem.com/products/pranoprofen.html

$$$$
Rimantadine.cdx
csChFnd80/07302014132D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.9751    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    4.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3957    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (889)
1188

>  <Formula> (889)
C12H21N

>  <MolWeight> (889)
179.30184

>  <Cat> (889)
S1964

>  <Name> (889)
Rimantadine (Flumadine)

>  <Synonyms> (889)
N/A

>  <Target> (889)
Antifection

>  <Form> (889)
Free Base

>  <CAS> (889)
13392-28-4

>  <URL> (889)
http://www.selleckchem.com/products/rimantadine-flumadine.html

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/07302014132D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6248    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 12 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (890)
1191

>  <Formula> (890)
C26H28Cl2F2N2

>  <MolWeight> (890)
477.4167264

>  <Cat> (890)
S2030

>  <Name> (890)
Flunarizine 2HCl

>  <Synonyms> (890)
N/A

>  <Target> (890)
Calcium Channel

>  <Form> (890)
2HCl

>  <CAS> (890)
30484-77-6

>  <URL> (890)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

$$$$
Rebamipide.cdx
csChFnd80/07302014132D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 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> (891)
1193

>  <Formula> (891)
C19H15ClN2O4

>  <MolWeight> (891)
370.7864

>  <Cat> (891)
S2032

>  <Name> (891)
Rebamipide

>  <Synonyms> (891)
N/A

>  <Target> (891)
Others

>  <Form> (891)
Free Base

>  <CAS> (891)
90098-04-7

>  <URL> (891)
http://www.selleckchem.com/products/rebamipide.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/07302014132D

 19 19  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 N   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 N   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
    7.2662    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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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (892)
1194

>  <Formula> (892)
C14H21Br2ClN2

>  <MolWeight> (892)
412.59094

>  <Cat> (892)
S2060

>  <Name> (892)
Bromhexine HCl

>  <Synonyms> (892)
N/A

>  <Target> (892)
Others

>  <Form> (892)
HCl

>  <CAS> (892)
611-75-6

>  <URL> (892)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/07302014132D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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  6 12  1  6  0  0  0
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 10 14  1  1  0  0  0
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 18 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
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M  END
>  <Mol_ID> (893)
1195

>  <Formula> (893)
C24H36O5

>  <MolWeight> (893)
404.53964

>  <Cat> (893)
S2061

>  <Name> (893)
Lovastatin (Mevacor)

>  <Synonyms> (893)
N/A

>  <Target> (893)
HMG-CoA Reductase

>  <Form> (893)
Free Base

>  <CAS> (893)
75330-75-5

>  <URL> (893)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Tiopronin.cdx
csChFnd80/07302014132D

 10  9  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
    3.6373    1.4000    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  3  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (894)
1196

>  <Formula> (894)
C5H9NO3S

>  <MolWeight> (894)
163.19486

>  <Cat> (894)
S2062

>  <Name> (894)
Tiopronin (Thiola)

>  <Synonyms> (894)
N/A

>  <Target> (894)
ROS

>  <Form> (894)
Free Base

>  <CAS> (894)
19392

>  <URL> (894)
http://www.selleckchem.com/products/tiopronin-thiola.html

$$$$
Balofloxacin.cdx
csChFnd80/07302014132D

 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
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    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
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    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
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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  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
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 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (895)
1197

>  <Formula> (895)
C20H24FN3O4

>  <MolWeight> (895)
389.4206632

>  <Cat> (895)
S2064

>  <Name> (895)
Balofloxacin

>  <Synonyms> (895)
N/A

>  <Target> (895)
Topoisomerase

>  <Form> (895)
Free Base

>  <CAS> (895)
127294-70-6

>  <URL> (895)
http://www.selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/07302014132D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    4.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    4.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.7761    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.2157    4.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (896)
1198

>  <Formula> (896)
C22H29N3O4S

>  <MolWeight> (896)
431.54836

>  <Cat> (896)
S2065

>  <Name> (896)
Lafutidine

>  <Synonyms> (896)
N/A

>  <Target> (896)
Histamine Receptor

>  <Form> (896)
Free Base

>  <CAS> (896)
118288-08-7

>  <URL> (896)
http://www.selleckchem.com/products/lafutidine.html

$$$$
Moxonidine.cdx
csChFnd80/07302014132D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2001    2.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2695    3.0242    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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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12  8  1  0  0  0  0
  2 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (897)
1199

>  <Formula> (897)
C9H12ClN5O

>  <MolWeight> (897)
241.67748

>  <Cat> (897)
S2066

>  <Name> (897)
Moxonidine

>  <Synonyms> (897)
N/A

>  <Target> (897)
Others

>  <Form> (897)
Free Base

>  <CAS> (897)
75438-57-2

>  <URL> (897)
http://www.selleckchem.com/products/moxonidine.html

$$$$
Argatroban.cdx
csChFnd80/07302014132D

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4618    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6700    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8 36  1  6  0  0  0
M  END
>  <Mol_ID> (898)
1200

>  <Formula> (898)
C23H36N6O5S

>  <MolWeight> (898)
508.63414

>  <Cat> (898)
S2069

>  <Name> (898)
Argatroban

>  <Synonyms> (898)
N/A

>  <Target> (898)
Thrombin

>  <Form> (898)
Free Base

>  <CAS> (898)
74863-84-6

>  <URL> (898)
http://www.selleckchem.com/products/argatroban.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/07302014132D

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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
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 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (899)
1202

>  <Formula> (899)
C18H20ClN3O3S

>  <MolWeight> (899)
393.8877

>  <Cat> (899)
S2075

>  <Name> (899)
Rosiglitazone HCl

>  <Synonyms> (899)
N/A

>  <Target> (899)
PPAR

>  <Form> (899)
HCl

>  <CAS> (899)
302543-62-0

>  <URL> (899)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (900)
1203

>  <Formula> (900)
C66H68CaF2N4O10

>  <MolWeight> (900)
1155.3417264

>  <Cat> (900)
S2077

>  <Name> (900)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (900)
N/A

>  <Target> (900)
HMG-CoA Reductase

>  <Form> (900)
Calcium 

>  <CAS> (900)
134523-03-8

>  <URL> (900)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/07302014132D

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    3.6415    4.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247    1.0486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9272    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.3093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1424    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5347    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 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> (901)
1204

>  <Formula> (901)
C8H15N7O2S3

>  <MolWeight> (901)
337.4454

>  <Cat> (901)
S2078

>  <Name> (901)
Famotidine (Pepcid)

>  <Synonyms> (901)
N/A

>  <Target> (901)
Histamine Receptor

>  <Form> (901)
Free Base

>  <CAS> (901)
76824-35-6

>  <URL> (901)
http://www.selleckchem.com/products/famotidine-pepcid.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/07302014132D

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    7.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    8.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0748    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7164    8.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9288    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3580    7.4317    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
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  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 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
 24 33  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (902)
1205

>  <Formula> (902)
C27H35ClN2O7

>  <MolWeight> (902)
535.029

>  <Cat> (902)
S2079

>  <Name> (902)
Moexipril HCl

>  <Synonyms> (902)
N/A

>  <Target> (902)
RAAS

>  <Form> (902)
Hydrochloride

>  <CAS> (902)
82586-52-5

>  <URL> (902)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

$$$$
Cleviprex.cdx
csChFnd80/07302014132D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8646    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 21  2  0  0  0  0
 19 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (903)
1206

>  <Formula> (903)
C21H23Cl2NO6

>  <MolWeight> (903)
456.31642

>  <Cat> (903)
S2080

>  <Name> (903)
Clevidipine Butyrate

>  <Synonyms> (903)
N/A

>  <Target> (903)
Calcium Channel

>  <Form> (903)
Free Base

>  <CAS> (903)
167221-71-8

>  <URL> (903)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/07302014132D

 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
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    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
   10.9204    3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8299    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0423    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2547    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8299    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 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> (904)
1208

>  <Formula> (904)
C18H28N2O8

>  <MolWeight> (904)
400.42352

>  <Cat> (904)
S2087

>  <Name> (904)
Rivastigmine tartrate (Exelon)

>  <Synonyms> (904)
N/A

>  <Target> (904)
AChR

>  <Form> (904)
Tartrate

>  <CAS> (904)
129101-54-8

>  <URL> (904)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/07302014132D

 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
    5.8488    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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
  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> (905)
1209

>  <Formula> (905)
C13H17ClN2

>  <MolWeight> (905)
236.74048

>  <Cat> (905)
S2090

>  <Name> (905)
Dexmedetomidine HCl (Precedex)

>  <Synonyms> (905)
N/A

>  <Target> (905)
Androgen Receptor

>  <Form> (905)
HCl

>  <CAS> (905)
145108-58-3

>  <URL> (905)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Ambrisentan.cdx
csChFnd80/07302014132D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2431    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  3  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (906)
1210

>  <Formula> (906)
C22H22N2O4

>  <MolWeight> (906)
378.42108

>  <Cat> (906)
S2097

>  <Name> (906)
Ambrisentan

>  <Synonyms> (906)
N/A

>  <Target> (906)
Endothelin Receptor

>  <Form> (906)
Free Base

>  <CAS> (906)
177036-94-1

>  <URL> (906)
http://www.selleckchem.com/products/ambrisentan.html

$$$$
Bexarotene.cdx
csChFnd80/07302014132D

 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
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    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (907)
1211

>  <Formula> (907)
C24H28O2

>  <MolWeight> (907)
348.47792

>  <Cat> (907)
S2098

>  <Name> (907)
Bexarotene

>  <Synonyms> (907)
N/A

>  <Target> (907)
Retinoid Receptor

>  <Form> (907)
Free Base

>  <CAS> (907)
153559-49-0

>  <URL> (907)
http://www.selleckchem.com/products/bexarotene.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/07302014132D

 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
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    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
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   10.7720    6.8768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.3614    6.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9095    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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 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> (908)
1212

>  <Formula> (908)
C23H29ClN2O5S2

>  <MolWeight> (908)
513.06976

>  <Cat> (908)
S2099

>  <Name> (908)
Temocapril HCl

>  <Synonyms> (908)
N/A

>  <Target> (908)
RAAS

>  <Form> (908)
Hydrochloride

>  <CAS> (908)
110221-44-8

>  <URL> (908)
http://www.selleckchem.com/products/temocapril-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/07302014132D

 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
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    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (909)
1213

>  <Formula> (909)
C17H27N3O7S

>  <MolWeight> (909)
417.47718

>  <Cat> (909)
S2101

>  <Name> (909)
Gabexate mesylate

>  <Synonyms> (909)
N/A

>  <Target> (909)
Proteasome

>  <Form> (909)
Mesylate

>  <CAS> (909)
56974-61-9

>  <URL> (909)
http://www.selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/07302014132D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    9.0291    1.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (910)
1214

>  <Formula> (910)
C13H17NO3S

>  <MolWeight> (910)
267.34398

>  <Cat> (910)
S2102

>  <Name> (910)
Rasagiline mesylate

>  <Synonyms> (910)
N/A

>  <Target> (910)
MAO

>  <Form> (910)
Mesylate

>  <CAS> (910)
161735-79-1

>  <URL> (910)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/07302014132D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    4.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    4.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    5.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    7.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8513    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    7.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2677    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2719    9.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4844    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6926    9.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4759    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6842    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8924    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    2.1394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (911)
1216

>  <Formula> (911)
C31H45ClN2O5S

>  <MolWeight> (911)
593.2174

>  <Cat> (911)
S2114

>  <Name> (911)
Dronedarone HCl (Multaq)

>  <Synonyms> (911)
N/A

>  <Target> (911)
Potassium Channel,Sodium

>  <Form> (911)
HCl

>  <CAS> (911)
141625-93-6

>  <URL> (911)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/07302014132D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.8455    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.4941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2643    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6021    4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1135    5.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4135    6.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0292    6.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9527    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9790    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3168    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6283    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4829    5.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6293    7.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3503    7.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8375    7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  4  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 26  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 28  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (912)
1217

>  <Formula> (912)
C32H27ClN4O2

>  <MolWeight> (912)
535.03538

>  <Cat> (912)
S2116

>  <Name> (912)
Conivaptan HCl (Vaprisol)

>  <Synonyms> (912)
N/A

>  <Target> (912)
Vasopressin Receptor

>  <Form> (912)
HCl

>  <CAS> (912)
168626-94-6

>  <URL> (912)
http://www.selleckchem.com/products/conivaptan-hcl-vaprisol.html

$$$$

csChFnd80/07302014132D

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.8979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.6995    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368   10.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7473    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1722    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9688    8.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1812    7.7458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8812    8.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4812    6.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3936    7.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434    9.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.4558    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6682    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8807    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434   11.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0931    9.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.7304   13.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9428   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9428   15.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0931   11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055   11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (913)
1218

>  <Formula> (913)
C44H76N4O10S2

>  <MolWeight> (913)
885.22504

>  <Cat> (913)
S2118

>  <Name> (913)
Ibutilide fumarate

>  <Synonyms> (913)
N/A

>  <Target> (913)
Sodium Channel

>  <Form> (913)
Fumarate

>  <CAS> (913)
122647-32-9

>  <URL> (913)
http://www.selleckchem.com/products/ibutilide-fumarate.html

$$$$
LORELCO (probucol).cdx
csChFnd80/07302014132D

 35 36  0  0  0  0  0  0  0  0999 V2000
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   10.5626    7.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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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
  2 11  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> (914)
1219

>  <Formula> (914)
C31H48O2S2

>  <MolWeight> (914)
516.84162

>  <Cat> (914)
S2119

>  <Name> (914)
Probucol

>  <Synonyms> (914)
N/A

>  <Target> (914)
Others

>  <Form> (914)
Free Base

>  <CAS> (914)
23288-49-5

>  <URL> (914)
http://www.selleckchem.com/products/probucol.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/07302014132D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    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  1  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  2  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
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    8.6019    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    5.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 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
 20 31  1  0  0  0  0
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 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (915)
1222

>  <Formula> (915)
C24H30F2O6

>  <MolWeight> (915)
452.4882064

>  <Cat> (915)
S2470

>  <Name> (915)
Fluocinolone acetonide (Flucort-N)

>  <Synonyms> (915)
Flucort-N

>  <Target> (915)
Glucocorticoid Receptor

>  <Form> (915)
Free Base

>  <CAS> (915)
67-73-2

>  <URL> (915)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/07302014132D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    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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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (916)
1223

>  <Formula> (916)
C18H23Cl2NO

>  <MolWeight> (916)
340.28732

>  <Cat> (916)
S2499

>  <Name> (916)
Phenoxybenzamine HCl

>  <Synonyms> (916)
N/A

>  <Target> (916)
Androgen Receptor

>  <Form> (916)
HCl

>  <CAS> (916)
63-92-3

>  <URL> (916)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Propafenone.cdx
csChFnd80/07302014132D

 25 26  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (917)
1224

>  <Formula> (917)
C21H27NO3

>  <MolWeight> (917)
341.44398

>  <Cat> (917)
S2500

>  <Name> (917)
Propafenone HCl

>  <Synonyms> (917)
Rythmol SR, Rytmonorm

>  <Target> (917)
Sodium Channel

>  <Form> (917)
Hydrochloride

>  <CAS> (917)
34183-22-7

>  <URL> (917)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

$$$$
Roxithromycin.cdx
csChFnd80/07302014132D

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   10.8971   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2583    6.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8897    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.7423    8.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3174   10.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8897    1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1022    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1022    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   12.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8870   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  3  9  1  0  0  0  0
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 14 12  1  0  0  0  0
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 12 23  1  1  0  0  0
  4 24  1  1  0  0  0
  1 25  1  1  0  0  0
 10 26  1  1  0  0  0
  2 27  1  6  0  0  0
 13 28  1  6  0  0  0
  5 29  1  6  0  0  0
 11 30  1  6  0  0  0
  6 31  1  6  0  0  0
 32 31  1  6  0  0  0
 27 33  1  0  0  0  0
  9 34  2  0  0  0  0
  7 35  1  0  0  0  0
 36 30  1  1  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 32  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 36  1  0  0  0  0
 40 47  1  6  0  0  0
 38 48  1  6  0  0  0
 43 49  1  6  0  0  0
  7 50  1  1  0  0  0
 37 51  1  1  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 45 54  1  0  0  0  0
 45 55  1  1  0  0  0
 55 56  1  0  0  0  0
 44 57  1  1  0  0  0
  1 58  1  0  0  0  0
M  END
>  <Mol_ID> (918)
1225

>  <Formula> (918)
C41H76N2O15

>  <MolWeight> (918)
837.04654

>  <Cat> (918)
S2506

>  <Name> (918)
Roxithromycin (Roxl-150)

>  <Synonyms> (918)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

>  <Target> (918)
Antifection

>  <Form> (918)
Free Base

>  <CAS> (918)
80214-83-1

>  <URL> (918)
http://www.selleckchem.com/products/Roxithromycin(Roxl-150).html

$$$$
Tenoxicam.cdx
csChFnd80/07302014132D

 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
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6288    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  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  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
 15 17  1  0  0  0  0
 12 18  2  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> (919)
1226

>  <Formula> (919)
C13H11N3O4S2

>  <MolWeight> (919)
337.37414

>  <Cat> (919)
S2512

>  <Name> (919)
Tenoxicam(Mobiflex)

>  <Synonyms> (919)
Mobiflex

>  <Target> (919)
COX

>  <Form> (919)
Free Base

>  <CAS> (919)
59804-37-4

>  <URL> (919)
http://www.selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Sulbactam sodium.cdx
csChFnd80/07302014132D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1728   10.6403    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3469    5.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
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 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (920)
1227

>  <Formula> (920)
C8H10NNaO5S

>  <MolWeight> (920)
255.22347

>  <Cat> (920)
S2551

>  <Name> (920)
Sulbactam sodium (Unasyn)

>  <Synonyms> (920)
N/A

>  <Target> (920)
Antifection

>  <Form> (920)
Sodium  salt

>  <CAS> (920)
69388-84-7

>  <URL> (920)
http://www.selleckchem.com/products/sulbactam-sodium-unasyn.html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/07302014132D

 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
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    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
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    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    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    8.7777    1.8093    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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  1  2  2  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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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 14  2  0  0  0  0
M  END
>  <Mol_ID> (921)
1228

>  <Formula> (921)
C16H25ClN2

>  <MolWeight> (921)
280.8361

>  <Cat> (921)
S2576

>  <Name> (921)
Xylometazoline HCl

>  <Synonyms> (921)
N/A

>  <Target> (921)
Adrenergic Receptor

>  <Form> (921)
HCl

>  <CAS> (921)
1218-35-5

>  <URL> (921)
http://www.selleckchem.com/products/xylometazoline-hcl.html

$$$$
Clevudine.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
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C10H13FN2O5

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S3001

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Clevudine (Levovir)

>  <Synonyms> (922)
N/A

>  <Target> (922)
Others

>  <Form> (922)
Free Base

>  <CAS> (922)
163252-36-6

>  <URL> (922)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/07302014132D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 11  5  1  0  0  0  0
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 15  9  1  0  0  0  0
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M  END
>  <Mol_ID> (923)
1232

>  <Formula> (923)
C17H14O3S

>  <MolWeight> (923)
298.35626

>  <Cat> (923)
S3008

>  <Name> (923)
Zaltoprofen

>  <Synonyms> (923)
N/A

>  <Target> (923)
COX

>  <Form> (923)
Free Base

>  <CAS> (923)
74711-43-6

>  <URL> (923)
http://www.selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/07302014132D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 21 29  2  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
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>  <Mol_ID> (924)
1233

>  <Formula> (924)
C21H23N7O2S

>  <MolWeight> (924)
437.51802

>  <Cat> (924)
S3012

>  <Name> (924)
Pazopanib

>  <Synonyms> (924)
N/A

>  <Target> (924)
VEGFR

>  <Form> (924)
Free Base

>  <CAS> (924)
444731-52-6

>  <URL> (924)
http://www.selleckchem.com/products/pazopanib.html

$$$$
amoxicillin.cdx
csChFnd80/07302014132D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (925)
1234

>  <Formula> (925)
C16H19N3O5S

>  <MolWeight> (925)
365.40416

>  <Cat> (925)
S3015

>  <Name> (925)
Amoxicillin (Amoxycillin)

>  <Synonyms> (925)
N/A

>  <Target> (925)
Antifection

>  <Form> (925)
Free Base

>  <CAS> (925)
26787-78-0

>  <URL> (925)
http://www.selleckchem.com/products/amoxicillin-amoxycillin.html

$$$$
aspirin.cdx
csChFnd80/07302014132D

 13 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (926)
1235

>  <Formula> (926)
C9H8O4

>  <MolWeight> (926)
180.15742

>  <Cat> (926)
S3017

>  <Name> (926)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (926)
N/A

>  <Target> (926)
COX

>  <Form> (926)
Free Base

>  <CAS> (926)
50-78-2

>  <URL> (926)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/07302014132D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 25  1  0  0  0  0
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 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (927)
1237

>  <Formula> (927)
C25H35N3O6S

>  <MolWeight> (927)
505.6269

>  <Cat> (927)
S1639

>  <Name> (927)
Amprenavir (Agenerase)

>  <Synonyms> (927)
Agenerase

>  <Target> (927)
HIV Protease

>  <Form> (927)
Free Base

>  <CAS> (927)
161814-49-9

>  <URL> (927)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/07302014132D

 46 48  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  6  0  0  0
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 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (928)
1238

>  <Formula> (928)
C29H43N3O8S

>  <MolWeight> (928)
593.73202

>  <Cat> (928)
S1620

>  <Name> (928)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (928)
Prezista, TMC114

>  <Target> (928)
HIV Protease

>  <Form> (928)
Ethanolate

>  <CAS> (928)
635728-49-3

>  <URL> (928)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/07302014132D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (929)
1239

>  <Formula> (929)
C16H27ClN2O3

>  <MolWeight> (929)
330.85018

>  <Cat> (929)
S1828

>  <Name> (929)
Proparacaine HCl

>  <Synonyms> (929)
N/A

>  <Target> (929)
Sodium Channel

>  <Form> (929)
Hydrochloride

>  <CAS> (929)
1452000

>  <URL> (929)
http://www.selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/07302014132D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (930)
1240

>  <Formula> (930)
C18H14N4O5S

>  <MolWeight> (930)
398.39256

>  <Cat> (930)
S1576

>  <Name> (930)
Sulfasalazine (Azulfidine)

>  <Synonyms> (930)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (930)
COX,NF-¦ÊB

>  <Form> (930)
Free Base

>  <CAS> (930)
599-79-1

>  <URL> (930)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
LY 2484595.cdx
csChFnd80/07302014132D

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (931)
1241

>  <Formula> (931)
C31H36F6N6O2

>  <MolWeight> (931)
638.6469592

>  <Cat> (931)
S2925

>  <Name> (931)
Evacetrapib (LY2484595)

>  <Synonyms> (931)
N/A

>  <Target> (931)
CETP

>  <Form> (931)
Free Base

>  <CAS> (931)
1186486-62-3

>  <URL> (931)
http://www.selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (932)
1247

>  <Formula> (932)
C23H30ClN7O6

>  <MolWeight> (932)
535.9806

>  <Cat> (932)
S2153

>  <Name> (932)
CGS 21680 HCl

>  <Synonyms> (932)
N/A

>  <Target> (932)
5-alpha Reductase

>  <Form> (932)
Hydrochloride

>  <CAS> (932)
124431-80-7

>  <URL> (932)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

$$$$
Epiandrosterone.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (933)
1248

>  <Formula> (933)
C19H30O2

>  <MolWeight> (933)
290.4403

>  <Cat> (933)
S2832

>  <Name> (933)
Epiandrosterone (3¦Â-androsterone)

>  <Synonyms> (933)
N/A

>  <Target> (933)
Estrogen/progestogen Receptor

>  <Form> (933)
Free Base

>  <CAS> (933)
481-29-8

>  <URL> (933)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

$$$$

csChFnd80/07302014132D

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 17 13  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (934)
1250

>  <Formula> (934)
C22H23ClKN6O

>  <MolWeight> (934)
462.00892

>  <Cat> (934)
S1359

>  <Name> (934)
Losartan potassium

>  <Synonyms> (934)
Cozaar

>  <Target> (934)
RAAS

>  <Form> (934)
Potassium salt

>  <CAS> (934)
124750-99-8

>  <URL> (934)
http://www.selleckchem.com/products/losartan-potassium.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/07302014132D

 28 31  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 N   0  0  0  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
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    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    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  7  1  6  0  0  0
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  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14  9  1  0  0  0  0
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 21 12  1  0  0  0  0
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 23 24  1  0  0  0  0
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 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (935)
1251

>  <Formula> (935)
C19H22F2N4O3

>  <MolWeight> (935)
392.3997864

>  <Cat> (935)
S1884

>  <Name> (935)
Sparfloxacin

>  <Synonyms> (935)
N/A

>  <Target> (935)
Antifection

>  <Form> (935)
Free Base

>  <CAS> (935)
110871-86-8

>  <URL> (935)
http://www.selleckchem.com/products/sparfloxacin.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/07302014132D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    4.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (936)
1253

>  <Formula> (936)
C13H13ClN2O2

>  <MolWeight> (936)
264.70752

>  <Cat> (936)
S2067

>  <Name> (936)
Ozagrel HCl 

>  <Synonyms> (936)
N/A

>  <Target> (936)
P450 (e.g. CYP17)

>  <Form> (936)
HCl 

>  <CAS> (936)
78712-43-3

>  <URL> (936)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
Arecoline hydrobromide.cdx
csChFnd80/07302014132D

 12 11  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 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 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
    6.0496    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
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.9625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (937)
1254

>  <Formula> (937)
C8H14BrNO2

>  <MolWeight> (937)
236.10626

>  <Cat> (937)
S2614

>  <Name> (937)
Arecoline HBr

>  <Synonyms> (937)
N/A

>  <Target> (937)
AChR

>  <Form> (937)
HBr

>  <CAS> (937)
300-08-3 

>  <URL> (937)
http://www.selleckchem.com/products/arecoline.html

$$$$
OSI-906.cdx
csChFnd80/07302014132D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5216    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1589    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
M  END
>  <Mol_ID> (938)
1255

>  <Formula> (938)
C26H23N5O

>  <MolWeight> (938)
421.49372

>  <Cat> (938)
S1091

>  <Name> (938)
OSI-906 (Linsitinib)

>  <Synonyms> (938)
N/A

>  <Target> (938)
IGF-1R

>  <Form> (938)
Free Base

>  <CAS> (938)
867160-71-2

>  <URL> (938)
http://www.selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.0165    5.2145    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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M  END
>  <Mol_ID> (939)
1256

>  <Formula> (939)
C9H14N4O5

>  <MolWeight> (939)
258.23126

>  <Cat> (939)
S1802

>  <Name> (939)
AICAR (Acadesine)

>  <Synonyms> (939)
AICAR, AICA-riboside

>  <Target> (939)
AMPK

>  <Form> (939)
Free Base

>  <CAS> (939)
2627-69-2

>  <URL> (939)
http://www.selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/07302014132D

 54 58  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (940)
1257

>  <Formula> (940)
C40H53N7O5S2

>  <MolWeight> (940)
776.02272

>  <Cat> (940)
S2900

>  <Name> (940)
Cobicistat (GS-9350)

>  <Synonyms> (940)
N/A

>  <Target> (940)
P450 (e.g. CYP17)

>  <Form> (940)
Free Base

>  <CAS> (940)
1004316-88-4

>  <URL> (940)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Pergolide mesylate salt.cdx
csChFnd80/07302014132D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 10 13  2  0  0  0  0
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M  END
>  <Mol_ID> (941)
1258

>  <Formula> (941)
C20H30N2O3S2

>  <MolWeight> (941)
410.5938

>  <Cat> (941)
S4000

>  <Name> (941)
Pergolide mesylate

>  <Synonyms> (941)
N/A

>  <Target> (941)
Dopamine Receptor

>  <Form> (941)
Mesylate

>  <CAS> (941)
66104-23-2

>  <URL> (941)
http://www.selleckchem.com/products/Pergolide-mesylate.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/07302014132D

 46 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (942)
1259

>  <Formula> (942)
C32H30FN3O10

>  <MolWeight> (942)
635.5931032

>  <Cat> (942)
S4001

>  <Name> (942)
Cabozantinib malate

>  <Synonyms> (942)
N/A

>  <Target> (942)
VEGFR

>  <Form> (942)
Malate

>  <CAS> (942)
1140909-48-3

>  <URL> (942)
http://www.selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04171426.cdx
csChFnd80/07302014132D

 23 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (943)
1262

>  <Formula> (943)
C15H24N4O4

>  <MolWeight> (943)
324.37546

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S2224

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UK 383367

>  <Synonyms> (943)
UK-383367

>  <Target> (943)
Procollagen C Proteinase

>  <Form> (943)
Free Base

>  <CAS> (943)
348622-88-8

>  <URL> (943)
http://www.selleckchem.com/products/uk-383367.html

$$$$
PF-05208749.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (944)
1263

>  <Formula> (944)
C30H35ClN2O3

>  <MolWeight> (944)
507.0635

>  <Cat> (944)
S2128

>  <Name> (944)
Bazedoxifene HCl

>  <Synonyms> (944)
PF-05208749 HCl

>  <Target> (944)
Estrogen/progestin receptor

>  <Form> (944)
Hydrochloride

>  <CAS> (944)
198480-56-7

>  <URL> (944)
http://www.selleckchem.com/products/bazedoxifene-hcl.html

$$$$
Ampiroxicam.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (945)
1267

>  <Formula> (945)
C20H21N3O7S

>  <MolWeight> (945)
447.46164

>  <Cat> (945)
S4011

>  <Name> (945)
Ampiroxicam

>  <Synonyms> (945)
N/A

>  <Target> (945)
COX

>  <Form> (945)
Free Base

>  <CAS> (945)
99464-64-9

>  <URL> (945)
http://www.selleckchem.com/products/ampiroxicam.html

$$$$
Mirabegron.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (946)
1269

>  <Formula> (946)
C21H24N4O2S

>  <MolWeight> (946)
396.50586

>  <Cat> (946)
S4009

>  <Name> (946)
Mirabegron (YM178)

>  <Synonyms> (946)
N/A

>  <Target> (946)
Adrenergic Receptor

>  <Form> (946)
Free Base

>  <CAS> (946)
223673-61-8

>  <URL> (946)
http://www.selleckchem.com/products/mirabegron-ym178.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/07302014132D

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    9.9755    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9611    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
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  8 13  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (947)
1271

>  <Formula> (947)
C17H23NO3

>  <MolWeight> (947)
289.36942

>  <Cat> (947)
S4014

>  <Name> (947)
Hyoscyamine (Daturine)

>  <Synonyms> (947)
N/A

>  <Target> (947)
AChR

>  <Form> (947)
Free Base

>  <CAS> (947)
101-31-5

>  <URL> (947)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

$$$$
Avanafil.cdx
csChFnd80/07302014132D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4898    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3457    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3490    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2774    7.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4898    9.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6224   11.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.2450    9.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6332    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4082    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    4.9025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 17  1  1  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (948)
1272

>  <Formula> (948)
C23H26ClN7O3

>  <MolWeight> (948)
483.95064

>  <Cat> (948)
S4019

>  <Name> (948)
Avanafil

>  <Synonyms> (948)
N/A

>  <Target> (948)
PDE

>  <Form> (948)
Free Base

>  <CAS> (948)
330784-47-9

>  <URL> (948)
http://www.selleckchem.com/products/avanafil.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/07302014132D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (949)
1273

>  <Formula> (949)
C13H19NO4S

>  <MolWeight> (949)
285.35926

>  <Cat> (949)
S4022

>  <Name> (949)
Probenecid (Benemid) 

>  <Synonyms> (949)
Probalan

>  <Target> (949)
TRPV

>  <Form> (949)
Free Base

>  <CAS> (949)
57-66-9

>  <URL> (949)
http://www.selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/07302014132D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (950)
1274

>  <Formula> (950)
C13H21ClN2O2

>  <MolWeight> (950)
272.77104

>  <Cat> (950)
S4023

>  <Name> (950)
Procaine (Novocaine) HCl

>  <Synonyms> (950)
N/A

>  <Target> (950)
Sodium Channel

>  <Form> (950)
HCl

>  <CAS> (950)
18756

>  <URL> (950)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
Sodium picosulfate.cdx
csChFnd80/07302014132D

 31 31  0  0  0  0  0  0  0  0999 V2000
    8.2605    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2605    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1103    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3227    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0227    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6227    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5351    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5122    3.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4127    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  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
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (951)
1277

>  <Formula> (951)
C18H13NNa2O8S2

>  <MolWeight> (951)
481.40726

>  <Cat> (951)
S4020

>  <Name> (951)
Sodium Picosulfate

>  <Synonyms> (951)
Sodium Picosulphate

>  <Target> (951)
Others

>  <Form> (951)
Sodium Salt

>  <CAS> (951)
10040-45-6

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

$$$$
Tolcapone.cdx
csChFnd80/07302014132D

 20 21  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
    6.0622    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    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    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
    3.6373    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
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  3  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
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    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    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7 11  1  0  0  0  0
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  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
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 10 15  2  0  0  0  0
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 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (952)
1278

>  <Formula> (952)
C14H11NO5

>  <MolWeight> (952)
273.24084

>  <Cat> (952)
S4021

>  <Name> (952)
Tolcapone

>  <Synonyms> (952)
N/A

>  <Target> (952)
Transferase

>  <Form> (952)
Free Base

>  <CAS> (952)
134308-13-7

>  <URL> (952)
http://www.selleckchem.com/products/tolcapone.html

$$$$
methazolamide.cdx
csChFnd80/07302014132D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9448    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.9534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.3272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    3.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (953)
1280

>  <Formula> (953)
C5H8N4O3S2

>  <MolWeight> (953)
236.27202

>  <Cat> (953)
S4039

>  <Name> (953)
Methazolamide

>  <Synonyms> (953)
N/A

>  <Target> (953)
Carbonic Anhydrase

>  <Form> (953)
Free Base

>  <CAS> (953)
554-57-4

>  <URL> (953)
http://www.selleckchem.com/products/methazolamide.html

$$$$
SN-38.cdx
csChFnd80/07302014132D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    3.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    5.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6228    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2763    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
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 10 15  1  0  0  0  0
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 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (954)
1283

>  <Formula> (954)
C22H20N2O5

>  <MolWeight> (954)
392.4046

>  <Cat> (954)
S4908

>  <Name> (954)
SN-38

>  <Synonyms> (954)
N/A

>  <Target> (954)
Topoisomerase

>  <Form> (954)
Free Base

>  <CAS> (954)
86639-52-3

>  <URL> (954)
http://www.selleckchem.com/products/sn-38.html

$$$$
Nabumetone.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (955)
1285

>  <Formula> (955)
C15H16O2

>  <MolWeight> (955)
228.28634

>  <Cat> (955)
S4051

>  <Name> (955)
Nabumetone

>  <Synonyms> (955)
Arthaxan, Relafen

>  <Target> (955)
COX

>  <Form> (955)
Free Base

>  <CAS> (955)
42924-53-8

>  <URL> (955)
http://www.selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/07302014132D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4331    7.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    8.4048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6579    9.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    8.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    7.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.3906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    5.0489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  3  8  1  1  0  0  0
  1  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  2  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (956)
1286

>  <Formula> (956)
C17H18Cl3N

>  <MolWeight> (956)
342.69052

>  <Cat> (956)
S4053

>  <Name> (956)
Sertraline HCl

>  <Synonyms> (956)
N/A

>  <Target> (956)
5-HT Receptor

>  <Form> (956)
HCl

>  <CAS> (956)
79559-97-0

>  <URL> (956)
http://www.selleckchem.com/products/sertraline-hcl.html

$$$$
retapamulin.cdx
csChFnd80/07302014132D

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.2536    6.6719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5997    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    5.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6649    5.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    9.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   10.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    5.6243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3771    1.0584    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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 15  1  6  0  0  0
 19 25  1  6  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 20 34  1  6  0  0  0
 22 35  1  6  0  0  0
 24 36  1  6  0  0  0
 24 37  1  1  0  0  0
 37 38  2  0  0  0  0
 23 39  1  1  0  0  0
M  END
>  <Mol_ID> (957)
1288

>  <Formula> (957)
C30H47NO4S

>  <MolWeight> (957)
517.76348

>  <Cat> (957)
S4056

>  <Name> (957)
Retapamulin

>  <Synonyms> (957)
N/A

>  <Target> (957)
Antifection

>  <Form> (957)
Free Base

>  <CAS> (957)
224452-66-8

>  <URL> (957)
http://www.selleckchem.com/products/retapamulin.html

$$$$
ropivacaine hydrochloride.cdx
csChFnd80/07302014132D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4272    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    6.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    9.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561    7.1375    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
  4 10  1  6  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  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
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (958)
1290

>  <Formula> (958)
C17H27ClN2O

>  <MolWeight> (958)
310.86208

>  <Cat> (958)
S4058

>  <Name> (958)
Ropivacaine HCl

>  <Synonyms> (958)
N/A

>  <Target> (958)
Sodium Channel

>  <Form> (958)
HCl

>  <CAS> (958)
98717-15-8

>  <URL> (958)
http://www.selleckchem.com/products/ropivacaine-hcl.html

$$$$
Vitamin D3.cdx
csChFnd80/07302014132D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.8205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9872    9.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    5.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039   10.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9686   10.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   11.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997   11.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7644   12.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955   13.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090   14.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   13.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 12  1  0  0  0  0
 12 19  1  1  0  0  0
 11 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  2 29  1  6  0  0  0
M  END
>  <Mol_ID> (959)
1291

>  <Formula> (959)
C27H44O

>  <MolWeight> (959)
384.63766

>  <Cat> (959)
S4063

>  <Name> (959)
Vitamin D3 (Cholecalciferol)

>  <Synonyms> (959)
N/A

>  <Target> (959)
Vitamin

>  <Form> (959)
Free Base

>  <CAS> (959)
67-97-0

>  <URL> (959)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/07302014132D

 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> (960)
1292

>  <Formula> (960)
C21H23N2NaO6S

>  <MolWeight> (960)
454.47189

>  <Cat> (960)
S4042

>  <Name> (960)
Nafcillin Sodium

>  <Synonyms> (960)
N/A

>  <Target> (960)
Antifection

>  <Form> (960)
sodium Salt

>  <CAS> (960)
7177-50-6

>  <URL> (960)
http://www.selleckchem.com/products/nafcillin-sodium.html

$$$$
norethindrone.cdx
csChFnd80/07302014132D

 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> (961)
1293

>  <Formula> (961)
C20H26O2

>  <MolWeight> (961)
298.41924

>  <Cat> (961)
S4040

>  <Name> (961)
Norethindrone (Norethisterone)

>  <Synonyms> (961)
N/A

>  <Target> (961)
Others

>  <Form> (961)
Free Base

>  <CAS> (961)
68-22-4

>  <URL> (961)
http://www.selleckchem.com/products/norethindrone-norethisterone.html

$$$$
olsalazine sodium.cdx
csChFnd80/07302014132D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (962)
1294

>  <Formula> (962)
C14H8N2Na2O6

>  <MolWeight> (962)
346.20266

>  <Cat> (962)
S4041

>  <Name> (962)
Olsalazine Sodium

>  <Synonyms> (962)
N/A

>  <Target> (962)
Antifection

>  <Form> (962)
Disodium Salt

>  <CAS> (962)
6054-98-4

>  <URL> (962)
http://www.selleckchem.com/products/olsalazine-sodium.html

$$$$
Doxapram HCl.cdx
csChFnd80/07302014132D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533    4.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    7.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114    7.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    7.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.5313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 28 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (963)
1299

>  <Formula> (963)
C24H33ClN2O3

>  <MolWeight> (963)
432.98342

>  <Cat> (963)
S4037

>  <Name> (963)
Doxapram HCl

>  <Synonyms> (963)
N/A

>  <Target> (963)
Potassium Channel

>  <Form> (963)
HCl

>  <CAS> (963)
7081-53-0

>  <URL> (963)
http://www.selleckchem.com/products/doxapram-hcl.html

$$$$
Vitamin D2.cdx
csChFnd80/07302014132D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8446    8.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8446    7.0170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1726    8.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6352    9.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    6.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    6.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    7.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   10.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    8.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    7.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739   10.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   11.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9639    9.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162    9.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6430    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3061    8.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9438    7.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6584    9.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    5.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    9.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  6  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (964)
1300

>  <Formula> (964)
C28H44O

>  <MolWeight> (964)
396.64836

>  <Cat> (964)
S4035

>  <Name> (964)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (964)
N/A

>  <Target> (964)
DNA/RNA Synthesis

>  <Form> (964)
Free Base

>  <CAS> (964)
50-14-6

>  <URL> (964)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Desvenlafaxine.cdx
csChFnd80/07302014132D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.7796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1567    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    4.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (965)
1301

>  <Formula> (965)
C16H25NO2

>  <MolWeight> (965)
263.3752

>  <Cat> (965)
S4113

>  <Name> (965)
Desvenlafaxine

>  <Synonyms> (965)
O-desmethylvenlafaxine

>  <Target> (965)
5-HT Receptor

>  <Form> (965)
Free Base

>  <CAS> (965)
93413-62-8

>  <URL> (965)
http://www.selleckchem.com/products/desvenlafaxine.html

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/07302014132D

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.5655    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    6.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    6.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458    8.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    9.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    8.2850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1718    6.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    9.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    7.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   10.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   11.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    9.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    8.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    6.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
M  END
>  <Mol_ID> (966)
1302

>  <Formula> (966)
C20H31NO6

>  <MolWeight> (966)
381.46324

>  <Cat> (966)
S4112

>  <Name> (966)
Desvenlafaxine Succinate

>  <Synonyms> (966)
N/A

>  <Target> (966)
5-HT Receptor

>  <Form> (966)
Succinate

>  <CAS> (966)
386750-22-7

>  <URL> (966)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

$$$$
Dicloxacillin sodium.cdx
csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4364    5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    7.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    5.1287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0578    4.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.0407    0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6334    6.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4509    4.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0516    7.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  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  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  1  0  0  0
 19 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 28  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (967)
1303

>  <Formula> (967)
C19H18Cl2N3NaO6S

>  <MolWeight> (967)
510.32349

>  <Cat> (967)
S4111

>  <Name> (967)
Dicloxacillin Sodium

>  <Synonyms> (967)
Diclocil

>  <Target> (967)
Antifection

>  <Form> (967)
Sodium Salt

>  <CAS> (967)
13412-64-1

>  <URL> (967)
http://www.selleckchem.com/products/dicloxacillin-sodium.html

$$$$
Estradiol benzoate.cdx
csChFnd80/07302014132D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  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  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
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  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (968)
1304

>  <Formula> (968)
C25H28O3

>  <MolWeight> (968)
376.48802

>  <Cat> (968)
S4110

>  <Name> (968)
Estradiol Benzoate

>  <Synonyms> (968)
N/A

>  <Target> (968)
Estrogen/progestogen Receptor

>  <Form> (968)
Free Base

>  <CAS> (968)
50-50-0

>  <URL> (968)
http://www.selleckchem.com/products/estradiol-benzoate.html

$$$$

csChFnd80/07302014132D

 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
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    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 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> (969)
1306

>  <Formula> (969)
C16H14N2O3S

>  <MolWeight> (969)
314.35896

>  <Cat> (969)
S4049

>  <Name> (969)
Valdecoxib

>  <Synonyms> (969)
SC-65872, YM-974

>  <Target> (969)
COX

>  <Form> (969)
Free Base

>  <CAS> (969)
181695-72-7

>  <URL> (969)
http://www.selleckchem.com/products/valdecoxib.html

$$$$
Bisacodyl.cdx
csChFnd80/07302014132D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 27  8  1  0  0  0  0
M  END
>  <Mol_ID> (970)
1307

>  <Formula> (970)
C22H19NO4

>  <MolWeight> (970)
361.39056

>  <Cat> (970)
S4047

>  <Name> (970)
Bisacodyl

>  <Synonyms> (970)
N/A

>  <Target> (970)
Others

>  <Form> (970)
Free Base

>  <CAS> (970)
30652-11-0

>  <URL> (970)
http://www.selleckchem.com/products/bisacodyl.html

$$$$
Carbimazole.cdx
csChFnd80/07302014132D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5661    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2080    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (971)
1308

>  <Formula> (971)
C7H10N2O2S

>  <MolWeight> (971)
186.2315

>  <Cat> (971)
S4048

>  <Name> (971)
Carbimazole

>  <Synonyms> (971)
N/A

>  <Target> (971)
Others

>  <Form> (971)
Free Base

>  <CAS> (971)
22232-54-8

>  <URL> (971)
http://www.selleckchem.com/products/carbimazole.html

$$$$
Estradiol cypionate.cdx
csChFnd80/07302014132D

 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
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    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (972)
1310

>  <Formula> (972)
C26H36O3

>  <MolWeight> (972)
396.56224

>  <Cat> (972)
S4046

>  <Name> (972)
Estradiol Cypionate

>  <Synonyms> (972)
N/A

>  <Target> (972)
Estrogen/progestogen Receptor

>  <Form> (972)
Free Base

>  <CAS> (972)
313-06-4

>  <URL> (972)
http://www.selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (973)
1311

>  <Formula> (973)
C17H17ClO6

>  <MolWeight> (973)
352.76628

>  <Cat> (973)
S4071

>  <Name> (973)
Griseofulvin

>  <Synonyms> (973)
N/A

>  <Target> (973)
Microtubule Associated

>  <Form> (973)
Free Base

>  <CAS> (973)
126-07-8

>  <URL> (973)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
Mefenamic acid.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  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> (974)
1313

>  <Formula> (974)
C15H15NO2

>  <MolWeight> (974)
241.2851

>  <Cat> (974)
S4078

>  <Name> (974)
Mefenamic Acid

>  <Synonyms> (974)
N/A

>  <Target> (974)
COX

>  <Form> (974)
Free Base

>  <CAS> (974)
61-68-7

>  <URL> (974)
http://www.selleckchem.com/products/mefenamic-acid.html

$$$$
Mequinol.cdx
csChFnd80/07302014132D

  9  9  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  0  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  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (975)
1314

>  <Formula> (975)
C7H8O2

>  <MolWeight> (975)
124.13722

>  <Cat> (975)
S4077

>  <Name> (975)
Mequinol

>  <Synonyms> (975)
N/A

>  <Target> (975)
Others

>  <Form> (975)
Free Base

>  <CAS> (975)
150-76-5

>  <URL> (975)
http://www.selleckchem.com/products/mequinol.html

$$$$
Pirarubicin.cdx
csChFnd80/07302014132D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 25  1  0  0  0  0
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 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
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 30 43  2  0  0  0  0
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 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (976)
1316

>  <Formula> (976)
C32H37NO12

>  <MolWeight> (976)
627.63568

>  <Cat> (976)
S1393

>  <Name> (976)
Pirarubicin

>  <Synonyms> (976)
N/A

>  <Target> (976)
Topoisomerase

>  <Form> (976)
Free Base

>  <CAS> (976)
72496-41-4

>  <URL> (976)
http://www.selleckchem.com/products/Pirarubicin.html

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/07302014132D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.7965    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5841    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    3.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5841    4.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3062    5.6615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.9368    5.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    4.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  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
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 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (977)
1317

>  <Formula> (977)
C14H25ClN6O5

>  <MolWeight> (977)
392.8385

>  <Cat> (977)
S4050

>  <Name> (977)
Valganciclovir Hydrochloride

>  <Synonyms> (977)
N/A

>  <Target> (977)
Antifection

>  <Form> (977)
Hydrochloride

>  <CAS> (977)
175865-59-5

>  <URL> (977)
http://www.selleckchem.com/products/valganciclovir-hcl.html

$$$$
Guanabenz acetate.cdx
csChFnd80/07302014132D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.1024    0.0000 O   0  0  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
  6  7  1  0  0  0  0
  4  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
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (978)
1319

>  <Formula> (978)
C10H12Cl2N4O2

>  <MolWeight> (978)
291.13388

>  <Cat> (978)
S4065

>  <Name> (978)
Guanabenz (WY-8678) Acetate

>  <Synonyms> (978)
N/A

>  <Target> (978)
Adrenergic Receptor

>  <Form> (978)
Acetate

>  <CAS> (978)
23256-50-0

>  <URL> (978)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
tinidazole.cdx
csChFnd80/07302014132D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    3.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    4.9361    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1381    5.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    5.9260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    3.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743    5.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    3.6805    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  1  2  0  0  0  0
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  4 10  1  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> (979)
1320

>  <Formula> (979)
C8H13N3O4S

>  <MolWeight> (979)
247.27152

>  <Cat> (979)
S4068

>  <Name> (979)
Tinidazole

>  <Synonyms> (979)
N/A

>  <Target> (979)
Antifection

>  <Form> (979)
Free Base

>  <CAS> (979)
19387-91-8

>  <URL> (979)
http://www.selleckchem.com/products/tinidazole.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/07302014132D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4083    0.0000    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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  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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  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (980)
1321

>  <Formula> (980)
C8H9N2NaO3S

>  <MolWeight> (980)
236.22343

>  <Cat> (980)
S4081

>  <Name> (980)
Sulfacetamide Sodium

>  <Synonyms> (980)
N/A

>  <Target> (980)
Autophagy

>  <Form> (980)
Sodium Salt

>  <CAS> (980)
127-56-0

>  <URL> (980)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

$$$$
Ticagrelor.cdx
csChFnd80/07302014132D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.4255    7.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5112    6.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    5.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0400    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    8.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6324    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   10.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0958    1.5967    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
 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
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 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 18  1  6  0  0  0
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 17 12  1  0  0  0  0
 12 26  1  6  0  0  0
 24 14  1  0  0  0  0
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 17 27  1  6  0  0  0
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 20 18  2  0  0  0  0
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 19 29  1  1  0  0  0
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 28 21  1  0  0  0  0
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 32 24  1  0  0  0  0
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 31 34  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
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M  END
>  <Mol_ID> (981)
1322

>  <Formula> (981)
C23H28F2N6O4S

>  <MolWeight> (981)
522.5680264

>  <Cat> (981)
S4079

>  <Name> (981)
Ticagrelor

>  <Synonyms> (981)
AZD6140

>  <Target> (981)
P2 Receptor

>  <Form> (981)
Free Base

>  <CAS> (981)
274693-27-5

>  <URL> (981)
http://www.selleckchem.com/products/ticagrelor.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/07302014132D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (982)
1323

>  <Formula> (982)
C12H11N7

>  <MolWeight> (982)
253.26264

>  <Cat> (982)
S4080

>  <Name> (982)
Triamterene

>  <Synonyms> (982)
N/A

>  <Target> (982)
Sodium Channel

>  <Form> (982)
Free Base

>  <CAS> (982)
396-01-0

>  <URL> (982)
http://www.selleckchem.com/products/triamterene.html

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/07302014132D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4461    2.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6800    2.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    4.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7710    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (983)
1324

>  <Formula> (983)
C10H26Cl2N2O2

>  <MolWeight> (983)
277.23164

>  <Cat> (983)
S4004

>  <Name> (983)
Ethambutol HCl

>  <Synonyms> (983)
N/A

>  <Target> (983)
Antifection

>  <Form> (983)
Dihydrochloride

>  <CAS> (983)
1070-11-7

>  <URL> (983)
http://www.selleckchem.com/products/ethambutol-hcl.html

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/07302014132D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7009    5.9029    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3028    2.5486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3028    5.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1668    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    1.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7039    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  6  0  0  0
  9 13  1  6  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
>  <Mol_ID> (984)
1325

>  <Formula> (984)
C17H24BrNO3

>  <MolWeight> (984)
370.28136

>  <Cat> (984)
S4024

>  <Name> (984)
Homatropine Methylbromide

>  <Synonyms> (984)
N/A

>  <Target> (984)
AChR

>  <Form> (984)
quaternary-N bromide salt

>  <CAS> (984)
80-49-9

>  <URL> (984)
http://www.selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/07302014132D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7119    3.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3224    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2961    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1326    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    6.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    2.3004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1326    4.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    7.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927    4.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    5.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (985)
1326

>  <Formula> (985)
C16H22BrNO3

>  <MolWeight> (985)
356.25478

>  <Cat> (985)
S4025

>  <Name> (985)
Homatropine Bromide

>  <Synonyms> (985)
N/A

>  <Target> (985)
AChR

>  <Form> (985)
quaternary-N bromide salt

>  <CAS> (985)
51-56-9

>  <URL> (985)
http://www.selleckchem.com/products/homatropine-bromide.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/07302014132D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534    7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    7.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9688    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1795    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (986)
1327

>  <Formula> (986)
C21H29Cl3N2O2

>  <MolWeight> (986)
447.82616

>  <Cat> (986)
S4026

>  <Name> (986)
Hydroxyzine 2HCl

>  <Synonyms> (986)
N/A

>  <Target> (986)
Histamine Receptor

>  <Form> (986)
dihydrochloride

>  <CAS> (986)
2192-20-3

>  <URL> (986)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Aclidinium bromide.cdx
csChFnd80/07302014132D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    5.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9553    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    5.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    8.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2198    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    9.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    9.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    5.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3 10  1  0  0  0  0
 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  8  4  1  0  0  0  0
 13  4  2  0  0  0  0
  9  5  1  0  0  0  0
 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 12 34  1  6  0  0  0
 20 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 19 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 27 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (987)
1328

>  <Formula> (987)
C26H30BrNO4S2

>  <MolWeight> (987)
564.5547

>  <Cat> (987)
S4031

>  <Name> (987)
Aclidinium Bromide

>  <Synonyms> (987)
N/A

>  <Target> (987)
AChR

>  <Form> (987)
quaternary-N bromide salt

>  <CAS> (987)
320345-99-1

>  <URL> (987)
http://www.selleckchem.com/products/aclidinium-bromide.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/07302014132D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (988)
1330

>  <Formula> (988)
C5H11Cl2N3

>  <MolWeight> (988)
184.06694

>  <Cat> (988)
S4118

>  <Name> (988)
Histamine 2HCl

>  <Synonyms> (988)
N/A

>  <Target> (988)
Histamine Receptor

>  <Form> (988)
Dihydrochloride

>  <CAS> (988)
56-92-8

>  <URL> (988)
https://www.selleckchem.com/products/histamine-2hcl.html

$$$$
Levodropropizine.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (989)
1331

>  <Formula> (989)
C13H20N2O2

>  <MolWeight> (989)
236.3101

>  <Cat> (989)
S4131

>  <Name> (989)
Levodropropizine

>  <Synonyms> (989)
N/A

>  <Target> (989)
Histamine Receptor

>  <Form> (989)
Free Base

>  <CAS> (989)
99291-25-5

>  <URL> (989)
https://www.selleckchem.com/products/levodropropizine.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/07302014132D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (990)
1333

>  <Formula> (990)
C10H11NaO2

>  <MolWeight> (990)
186.18291

>  <Cat> (990)
S4125

>  <Name> (990)
Sodium Phenylbutyrate

>  <Synonyms> (990)
N/A

>  <Target> (990)
HDAC

>  <Form> (990)
Sodium Salt

>  <CAS> (990)
1716-12-7

>  <URL> (990)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Timolol Maleate.cdx
csChFnd80/07302014132D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    4.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    3.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7029    5.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    5.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    4.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5594    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    8.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   10.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    6.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   10.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   12.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (991)
1336

>  <Formula> (991)
C17H28N4O7S

>  <MolWeight> (991)
432.49182

>  <Cat> (991)
S4123

>  <Name> (991)
Timolol Maleate

>  <Synonyms> (991)
N/A

>  <Target> (991)
Adrenergic Receptor

>  <Form> (991)
Maleate

>  <CAS> (991)
26921-17-5

>  <URL> (991)
https://www.selleckchem.com/products/timolol-maleate.html

$$$$
Ampicillin trihydrate.cdx
csChFnd80/07302014132D

 28 27  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
    3.6331    1.3951    0.0000 C   0  0  2  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
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6101    1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724    3.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201    3.4450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077    0.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349    4.2568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8539    5.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5469    4.8431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205    6.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0239    6.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326    3.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282    4.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8257    5.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8257    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8014    5.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7285    2.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6556    0.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 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
  7 15  1  6  0  0  0
 11  9  1  1  0  0  0
 12 16  2  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 14  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  6  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (992)
1339

>  <Formula> (992)
C16H25N3O7S

>  <MolWeight> (992)
403.4506

>  <Cat> (992)
S4148

>  <Name> (992)
Ampicillin Trihydrate

>  <Synonyms> (992)
N/A

>  <Target> (992)
Antifection

>  <Form> (992)
Free Base

>  <CAS> (992)
7177-48-2 

>  <URL> (992)
http://www.selleckchem.com/products/ampicillin-trihydrate.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/07302014132D

 54 54  0  0  0  0  0  0  0  0999 V2000
   13.1061    7.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1693    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4904    6.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2114    6.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6924   11.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3924   10.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5387    9.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5598   12.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8301    9.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9883   10.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   11.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8210   12.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   13.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7328   12.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   11.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   10.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    8.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   12.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382   10.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9311    9.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    5.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7540   10.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120    4.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   14.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7396    2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    1.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0818    1.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4442    2.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4542    3.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    9.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9765   10.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0497    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 12 11  1  0  0  0  0
  9 16  1  6  0  0  0
  6 17  1  1  0  0  0
  7 18  1  6  0  0  0
  3 19  1  6  0  0  0
 11 20  1  6  0  0  0
 11 21  1  1  0  0  0
 13 22  1  1  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
  2 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  1  0  0  0
  5 28  1  0  0  0  0
 15 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 27  1  6  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  6  0  0  0
 39 40  1  0  0  0  0
 10 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 42 41  1  1  0  0  0
 46 48  1  1  0  0  0
 44 49  1  1  0  0  0
 43 50  1  6  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (993)
1340

>  <Formula> (993)
C38H76N2O14

>  <MolWeight> (993)
785.01504

>  <Cat> (993)
S4147

>  <Name> (993)
Azithromycin Dihydrate

>  <Synonyms> (993)
N/A

>  <Target> (993)
Antifection

>  <Form> (993)
Free Base

>  <CAS> (993)
117772-70-0

>  <URL> (993)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/07302014132D

 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
    7.8583    8.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.5521    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (994)
1345

>  <Formula> (994)
C19H24ClN3O

>  <MolWeight> (994)
345.86636

>  <Cat> (994)
S4165

>  <Name> (994)
Benzydamine Hydrochloride

>  <Synonyms> (994)
N/A

>  <Target> (994)
Immunology & Inflammation related

>  <Form> (994)
Hydrochloride

>  <CAS> (994)
132-69-4

>  <URL> (994)
http://www.selleckchem.com/products/benzydamine-hcl.html

$$$$
Betamipron.cdx
csChFnd80/07302014132D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4333    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5118    4.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  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
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (995)
1346

>  <Formula> (995)
C10H11NO3

>  <MolWeight> (995)
193.19924

>  <Cat> (995)
S4191

>  <Name> (995)
Betamipron

>  <Synonyms> (995)
N/A

>  <Target> (995)
Antifection

>  <Form> (995)
Free Base

>  <CAS> (995)
3440-28-6

>  <URL> (995)
http://www.selleckchem.com/products/betamipron.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/07302014132D

 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> (996)
1348

>  <Formula> (996)
C21H38ClN

>  <MolWeight> (996)
339.98612

>  <Cat> (996)
S4172

>  <Name> (996)
Cetylpyridinium Chloride

>  <Synonyms> (996)
N/A

>  <Target> (996)
Antifection

>  <Form> (996)
Chloride

>  <CAS> (996)
123-03-5

>  <URL> (996)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorpropamide.cdx
csChFnd80/07302014132D

 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> (997)
1349

>  <Formula> (997)
C10H13ClN2O3S

>  <MolWeight> (997)
276.73982

>  <Cat> (997)
S4166

>  <Name> (997)
Chlorpropamide

>  <Synonyms> (997)
N/A

>  <Target> (997)
Others

>  <Form> (997)
Free Base

>  <CAS> (997)
94-20-2

>  <URL> (997)
http://www.selleckchem.com/products/chlorpropamide.html

$$$$
Chlorzoxazone.cdx
csChFnd80/07302014132D

 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> (998)
1351

>  <Formula> (998)
C7H4ClNO2

>  <MolWeight> (998)
169.56516

>  <Cat> (998)
S4155

>  <Name> (998)
Chlorzoxazone

>  <Synonyms> (998)
N/A

>  <Target> (998)
P450 (e.g. CYP17)

>  <Form> (998)
Free Base

>  <CAS> (998)
95-25-0

>  <URL> (998)
http://www.selleckchem.com/products/chlorzoxazone.html

$$$$
Clofazimine.cdx
csChFnd80/07302014132D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
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 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (999)
1355

>  <Formula> (999)
C27H22Cl2N4

>  <MolWeight> (999)
473.39638

>  <Cat> (999)
S4107

>  <Name> (999)
Clofazimine

>  <Synonyms> (999)
N/A

>  <Target> (999)
Phospholipase (e.g. PLA)

>  <Form> (999)
Free Base

>  <CAS> (999)
2030-63-9

>  <URL> (999)
http://www.selleckchem.com/products/clofazimine.html

$$$$
Coumarin.cdx
csChFnd80/07302014132D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,000)
1359

>  <Formula> (1,000)
C9H6O2

>  <MolWeight> (1,000)
146.14274

>  <Cat> (1,000)
S4170

>  <Name> (1,000)
Coumarin

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
PARP

>  <Form> (1,000)
Free Base

>  <CAS> (1,000)
91-64-5

>  <URL> (1,000)
http://www.selleckchem.com/products/coumarin.html

$$$$
Dexlansoprazole.cdx
csChFnd80/07302014132D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8323    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4649    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    2.1000    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   10.8814    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    2.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0285    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0975    5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15  8  1  6  0  0  0
 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
1362

>  <Formula> (1,001)
C16H14F3N3O2S

>  <MolWeight> (1,001)
369.3614696

>  <Cat> (1,001)
S4099

>  <Name> (1,001)
Dexlansoprazole

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
Proton Pump

>  <Form> (1,001)
Free Base

>  <CAS> (1,001)
138530-94-6

>  <URL> (1,001)
http://www.selleckchem.com/products/dexlansoprazole.html

$$$$
Doxofylline.cdx
csChFnd80/07302014132D

 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    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7221    6.6773    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  5  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  2  0  0  0  0
  2 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,002)
1363

>  <Formula> (1,002)
C11H14N4O4

>  <MolWeight> (1,002)
266.25326

>  <Cat> (1,002)
S4164

>  <Name> (1,002)
Doxofylline

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
PDE

>  <Form> (1,002)
Free Base

>  <CAS> (1,002)
69975-86-6

>  <URL> (1,002)
http://www.selleckchem.com/products/doxofylline.html

$$$$
Ethamsylate.cdx
csChFnd80/07302014132D

 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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    3.6547    3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    5.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2715    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  2  0  0  0  0
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 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,003)
1365

>  <Formula> (1,003)
C10H17NO5S

>  <MolWeight> (1,003)
263.31068

>  <Cat> (1,003)
S4152

>  <Name> (1,003)
Ethamsylate

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
Immunology & Inflammation related

>  <Form> (1,003)
Diethylamine

>  <CAS> (1,003)
2624-44-4

>  <URL> (1,003)
http://www.selleckchem.com/products/ethamsylate.html

$$$$
isovaleramide.cdx
csChFnd80/07302014132D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,004)
1366

>  <Formula> (1,004)
C5H11NO

>  <MolWeight> (1,004)
101.14694

>  <Cat> (1,004)
S4116

>  <Name> (1,004)
Isovaleramide

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
Dehydrogenase

>  <Form> (1,004)
Free Base

>  <CAS> (1,004)
541-46-8

>  <URL> (1,004)
http://www.selleckchem.com/products/isovaleramide.html

$$$$
Penciclovir.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2151    7.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5581    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,005)
1369

>  <Formula> (1,005)
C10H15N5O3

>  <MolWeight> (1,005)
253.2578

>  <Cat> (1,005)
S4184

>  <Name> (1,005)
Penciclovir

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
Antifection

>  <Form> (1,005)
Free Base

>  <CAS> (1,005)
39809-25-1

>  <URL> (1,005)
http://www.selleckchem.com/products/penciclovir.html

$$$$
tiratricol.cdx
csChFnd80/07302014132D

 21 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
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  1  2  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (1,006)
1374

>  <Formula> (1,006)
C14H9I3O4

>  <MolWeight> (1,006)
621.93227

>  <Cat> (1,006)
S4185

>  <Name> (1,006)
Tiratricol

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
Others

>  <Form> (1,006)
Free Base

>  <CAS> (1,006)
51-24-1

>  <URL> (1,006)
http://www.selleckchem.com/products/tiratricol.html

$$$$
Trometamol.cdx
csChFnd80/07302014132D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,007)
1376

>  <Formula> (1,007)
C4H11NO3

>  <MolWeight> (1,007)
121.13504

>  <Cat> (1,007)
S4176

>  <Name> (1,007)
Trometamol

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
COX

>  <Form> (1,007)
Free Base

>  <CAS> (1,007)
77-86-1

>  <URL> (1,007)
http://www.selleckchem.com/products/trometamol.html

$$$$
Uracil.cdx
csChFnd80/07302014132D

  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
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    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
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    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,008)
1377

>  <Formula> (1,008)
C4H4N2O2

>  <MolWeight> (1,008)
112.08676

>  <Cat> (1,008)
S4177

>  <Name> (1,008)
Uracil

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
Others

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
66-22-8

>  <URL> (1,008)
http://www.selleckchem.com/products/uracil.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/07302014132D

 29 28  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> (1,009)
1378

>  <Formula> (1,009)
C15H27N3O9P2

>  <MolWeight> (1,009)
455.337102

>  <Cat> (1,009)
S4237

>  <Name> (1,009)
Primaquine Diphosphate

>  <Synonyms> (1,009)
N/A

>  <Target> (1,009)
Antifection

>  <Form> (1,009)
Diphosphate

>  <CAS> (1,009)
63-45-6

>  <URL> (1,009)
http://www.selleckchem.com/products/primaquine-diphosphate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/07302014132D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,010)
1379

>  <Formula> (1,010)
C16H19N3O4S

>  <MolWeight> (1,010)
349.40476

>  <Cat> (1,010)
S2693

>  <Name> (1,010)
Resminostat (RAS2410)

>  <Synonyms> (1,010)
4SC-201, BYK408740

>  <Target> (1,010)
HDAC

>  <Form> (1,010)
Free Base

>  <CAS> (1,010)
864814-88-0

>  <URL> (1,010)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Bergapten.cdx
csChFnd80/07302014132D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,011)
1383

>  <Formula> (1,011)
C12H8O4

>  <MolWeight> (1,011)
216.18952

>  <Cat> (1,011)
S4239

>  <Name> (1,011)
Bergapten

>  <Synonyms> (1,011)
N/A

>  <Target> (1,011)
DNA/RNA Synthesis

>  <Form> (1,011)
Free Base

>  <CAS> (1,011)
484-20-8

>  <URL> (1,011)
http://www.selleckchem.com/products/bergapten.html

$$$$
Cepharanthine.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,012)
1385

>  <Formula> (1,012)
C37H38N2O6

>  <MolWeight> (1,012)
606.70742

>  <Cat> (1,012)
S4238

>  <Name> (1,012)
Cepharanthine

>  <Synonyms> (1,012)
N/A

>  <Target> (1,012)
TNF-alpha

>  <Form> (1,012)
Free Base

>  <CAS> (1,012)
481-49-2

>  <URL> (1,012)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
dirithromycin.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,013)
1387

>  <Formula> (1,013)
C42H78N2O14

>  <MolWeight> (1,013)
835.07372

>  <Cat> (1,013)
S4213

>  <Name> (1,013)
Dirithromycin

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
Antifection

>  <Form> (1,013)
Free Base

>  <CAS> (1,013)
62013-04-1

>  <URL> (1,013)
http://www.selleckchem.com/products/dirithromycin.html

$$$$
Doxylamine succinate.cdx
csChFnd80/07302014132D

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    0.8384   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,014)
1389

>  <Formula> (1,014)
C21H28N2O5

>  <MolWeight> (1,014)
388.45742

>  <Cat> (1,014)
S4240

>  <Name> (1,014)
Doxylamine Succinate

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
Histamine Receptor

>  <Form> (1,014)
Succinate

>  <CAS> (1,014)
562-10-7

>  <URL> (1,014)
http://www.selleckchem.com/products/doxylamine-succinate.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,015)
1393

>  <Formula> (1,015)
C26H30ClN3O6

>  <MolWeight> (1,015)
515.9859

>  <Cat> (1,015)
S4181

>  <Name> (1,015)
Nicardipine HCl

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
Calcium Channel

>  <Form> (1,015)
Hydrochloride

>  <CAS> (1,015)
54527-84-3

>  <URL> (1,015)
http://www.selleckchem.com/products/nicardipine-hcl.html

$$$$
Phenazopyridine hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,016)
1394

>  <Formula> (1,016)
C11H12ClN5

>  <MolWeight> (1,016)
249.69948

>  <Cat> (1,016)
S4235

>  <Name> (1,016)
Phenazopyridine HCl

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
Sodium Channel

>  <Form> (1,016)
Hydrochloride

>  <CAS> (1,016)
136-40-3

>  <URL> (1,016)
http://www.selleckchem.com/products/paromomycin-sulfate.html

$$$$
sucralose.cdx
csChFnd80/07302014132D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,017)
1396

>  <Formula> (1,017)
C12H19Cl3O8

>  <MolWeight> (1,017)
397.63346

>  <Cat> (1,017)
S4214

>  <Name> (1,017)
Sucralose

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
Others

>  <Form> (1,017)
Free Base

>  <CAS> (1,017)
56038-13-2

>  <URL> (1,017)
http://www.selleckchem.com/products/sucralose.html

$$$$
Difluprednate.cdx
csChFnd80/07302014132D

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 29 30  1  0  0  0  0
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 17 18  1  1  0  0  0
 17 25  1  6  0  0  0
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M  END
>  <Mol_ID> (1,018)
1401

>  <Formula> (1,018)
C27H34F2O7

>  <MolWeight> (1,018)
508.5514664

>  <Cat> (1,018)
S4095

>  <Name> (1,018)
Difluprednate

>  <Synonyms> (1,018)
N/A

>  <Target> (1,018)
Others

>  <Form> (1,018)
Free Base

>  <CAS> (1,018)
23674-86-4

>  <URL> (1,018)
http://www.selleckchem.com/products/difluprednate.html

$$$$
Droperidol.cdx
csChFnd80/07302014132D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,019)
1403

>  <Formula> (1,019)
C22H22FN3O2

>  <MolWeight> (1,019)
379.4273832

>  <Cat> (1,019)
S4096

>  <Name> (1,019)
Droperidol

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
Dopamine Receptor

>  <Form> (1,019)
Free Base

>  <CAS> (1,019)
548-73-2

>  <URL> (1,019)
http://www.selleckchem.com/products/droperidol.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/07302014132D

 35 36  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
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 13  9  1  0  0  0  0
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 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,020)
1404

>  <Formula> (1,020)
C24H28N2O7S2

>  <MolWeight> (1,020)
520.61832

>  <Cat> (1,020)
S4102

>  <Name> (1,020)
Eprosartan Mesylate

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
RAAS

>  <Form> (1,020)
Mesylate

>  <CAS> (1,020)
144143-96-4 

>  <URL> (1,020)
http://www.selleckchem.com/products/eprosartan-mesylate.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/07302014132D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,021)
1405

>  <Formula> (1,021)
C16H26ClNO4

>  <MolWeight> (1,021)
331.83494

>  <Cat> (1,021)
S4100

>  <Name> (1,021)
Esmolol HCl

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
Adrenergic Receptor

>  <Form> (1,021)
Hydrochloride

>  <CAS> (1,021)
81161-17-3, 81147-92-4(free base)

>  <URL> (1,021)
http://www.selleckchem.com/products/esmolol-hcl.html

$$$$
halobetasol propionate .cdx
csChFnd80/07302014132D

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   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  5 26  1  1  0  0  0
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M  END
>  <Mol_ID> (1,022)
1409

>  <Formula> (1,022)
C25H31ClF2O5

>  <MolWeight> (1,022)
484.9604464

>  <Cat> (1,022)
S4089

>  <Name> (1,022)
Halobetasol Propionate

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
Phospholipase (e.g. PLA)

>  <Form> (1,022)
Free Base

>  <CAS> (1,022)
66852-54-8

>  <URL> (1,022)
http://www.selleckchem.com/products/halobetasol-propionate.html

$$$$
ifenprodil tartrate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,023)
1410

>  <Formula> (1,023)
C46H60N2O10

>  <MolWeight> (1,023)
800.976

>  <Cat> (1,023)
S4091

>  <Name> (1,023)
Ifenprodil Tartrate

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
NMDAR

>  <Form> (1,023)
Tartrate

>  <CAS> (1,023)
23210-58-4

>  <URL> (1,023)
http://www.selleckchem.com/products/ifenprodil-tartrate.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/07302014132D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,024)
1411

>  <Formula> (1,024)
C18H30ClNO3

>  <MolWeight> (1,024)
343.8887

>  <Cat> (1,024)
S4085

>  <Name> (1,024)
Levobetaxolol HCl

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
Adrenergic Receptor

>  <Form> (1,024)
Hydrochloride

>  <CAS> (1,024)
116209-55-3, 93221-48-8(free base)

>  <URL> (1,024)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

$$$$
lomerizine hydrochloride.cdx
csChFnd80/07302014132D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,025)
1412

>  <Formula> (1,025)
C27H32Cl2F2N2O3

>  <MolWeight> (1,025)
541.4573864

>  <Cat> (1,025)
S4084

>  <Name> (1,025)
Lomerizine 2HCl

>  <Synonyms> (1,025)
N/A

>  <Target> (1,025)
Calcium Channel

>  <Form> (1,025)
Dihydrochloride

>  <CAS> (1,025)
101477-54-7, 101477-55-8(free base)

>  <URL> (1,025)
http://www.selleckchem.com/products/lomerizine-hcl.html

$$$$
loxapine succinate.cdx
csChFnd80/07302014132D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6231    8.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    9.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    6.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   12.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   11.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    5.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748    5.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046    7.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   12.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    4.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   13.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,026)
1413

>  <Formula> (1,026)
C22H24ClN3O5

>  <MolWeight> (1,026)
445.89606

>  <Cat> (1,026)
S4086

>  <Name> (1,026)
Loxapine Succinate

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
5-HT Receptor,Dopamine Receptor

>  <Form> (1,026)
Succinate

>  <CAS> (1,026)
27833-64-3

>  <URL> (1,026)
http://www.selleckchem.com/products/loxapine-succinate.html

$$$$
Pramoxine hydrochloride.cdx
csChFnd80/07302014132D

 22 22  0  0  0  0  0  0  0  0999 V2000
   14.6182    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    2.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    4.2559    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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  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 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,027)
1415

>  <Formula> (1,027)
C17H28ClNO3

>  <MolWeight> (1,027)
329.86212

>  <Cat> (1,027)
S4092

>  <Name> (1,027)
Pramoxine HCl

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
Others

>  <Form> (1,027)
Hydrochloride

>  <CAS> (1,027)
637-58-1

>  <URL> (1,027)
http://www.selleckchem.com/products/pramoxine-hcl.html

$$$$
Voglibose.cdx
csChFnd80/07302014132D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292    5.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    5.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,028)
1417

>  <Formula> (1,028)
C10H21NO7

>  <MolWeight> (1,028)
267.27624

>  <Cat> (1,028)
S4101

>  <Name> (1,028)
Voglibose

>  <Synonyms> (1,028)
N/A

>  <Target> (1,028)
Others

>  <Form> (1,028)
Free Base

>  <CAS> (1,028)
83480-29-9

>  <URL> (1,028)
http://www.selleckchem.com/products/voglibose.html

$$$$
Benzbromarone .cdx
csChFnd80/07302014132D

 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> (1,029)
1419

>  <Formula> (1,029)
C17H12Br2O3

>  <MolWeight> (1,029)
424.08338

>  <Cat> (1,029)
S4221

>  <Name> (1,029)
Benzbromarone

>  <Synonyms> (1,029)
N/A

>  <Target> (1,029)
P450 (e.g. CYP17)

>  <Form> (1,029)
Free Base

>  <CAS> (1,029)
3562-84-3

>  <URL> (1,029)
http://www.selleckchem.com/products/benzbromarone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/07302014132D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    1.8148    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
1420

>  <Formula> (1,030)
C27H42ClNO2

>  <MolWeight> (1,030)
448.08088

>  <Cat> (1,030)
S4162

>  <Name> (1,030)
Benzethonium chloride

>  <Synonyms> (1,030)
N/A

>  <Target> (1,030)
AChR

>  <Form> (1,030)
Chloride

>  <CAS> (1,030)
121-54-0

>  <URL> (1,030)
http://www.selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/07302014132D

 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> (1,031)
1421

>  <Formula> (1,031)
C9H11NO2

>  <MolWeight> (1,031)
165.18914

>  <Cat> (1,031)
S4210

>  <Name> (1,031)
Benzocaine

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
Sodium Channel

>  <Form> (1,031)
Free Base

>  <CAS> (1,031)
34584

>  <URL> (1,031)
http://www.selleckchem.com/products/benzocaine.html

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/07302014132D

 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
  4  9  2  0  0  0  0
  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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
1423

>  <Formula> (1,032)
C16H17N2NaO4S

>  <MolWeight> (1,032)
356.37195

>  <Cat> (1,032)
S4160

>  <Name> (1,032)
Penicillin G Sodium

>  <Synonyms> (1,032)
N/A

>  <Target> (1,032)
Antifection

>  <Form> (1,032)
Sodium Salt

>  <CAS> (1,032)
69-57-8

>  <URL> (1,032)
http://www.selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
Bezafibrate .cdx
csChFnd80/07302014132D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    9.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,033)
1424

>  <Formula> (1,033)
C19H20ClNO4

>  <MolWeight> (1,033)
361.8194

>  <Cat> (1,033)
S4159

>  <Name> (1,033)
Bezafibrate

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
PPAR

>  <Form> (1,033)
Free Base

>  <CAS> (1,033)
41859-67-0

>  <URL> (1,033)
http://www.selleckchem.com/products/bezafibrate.html

$$$$
Cysteamine HCl.cdx
csChFnd80/07302014132D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,034)
1429

>  <Formula> (1,034)
C2H8ClNS

>  <MolWeight> (1,034)
113.60962

>  <Cat> (1,034)
S4206

>  <Name> (1,034)
Cysteamine HCl

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
Others

>  <Form> (1,034)
Hydrochloride

>  <CAS> (1,034)
156-57-0

>  <URL> (1,034)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
Erythritol.cdx
csChFnd80/07302014132D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6928    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3969    1.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7733    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    3.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7705    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
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,035)
1431

>  <Formula> (1,035)
C4H10O4

>  <MolWeight> (1,035)
122.1198

>  <Cat> (1,035)
S4224

>  <Name> (1,035)
Erythritol

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
Others

>  <Form> (1,035)
Free Base

>  <CAS> (1,035)
149-32-6

>  <URL> (1,035)
http://www.selleckchem.com/products/erythritol.html

$$$$
fidaxomicin.cdx
csChFnd80/07302014132D

 74 77  0  0  0  0  0  0  0  0999 V2000
    7.2536   16.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   16.7806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   16.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158   16.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7406   16.7806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1613   13.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453   20.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   20.2733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329   18.8733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453   18.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578   21.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6247   20.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165   20.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   20.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   18.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   22.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7364    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9489    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1613    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1613    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (1,036)
1432

>  <Formula> (1,036)
C52H74Cl2O18

>  <MolWeight> (1,036)
1058.03916

>  <Cat> (1,036)
S4227

>  <Name> (1,036)
Fidaxomicin

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
DNA/RNA Synthes

>  <Form> (1,036)
Free Base

>  <CAS> (1,036)
873857-62-6

>  <URL> (1,036)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
Fluorometholone Acetate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,037)
1433

>  <Formula> (1,037)
C24H31FO5

>  <MolWeight> (1,037)
418.4983432

>  <Cat> (1,037)
S4228

>  <Name> (1,037)
Fluorometholone Acetate

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Glucocorticoid Receptor

>  <Form> (1,037)
Free Base

>  <CAS> (1,037)
694485

>  <URL> (1,037)
http://www.selleckchem.com/products/fluorometholone-acetate.html

$$$$
Isosorbide.cdx
csChFnd80/07302014132D

 12 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  1  9  1  6  0  0  0
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M  END
>  <Mol_ID> (1,038)
1434

>  <Formula> (1,038)
C6H10O4

>  <MolWeight> (1,038)
146.1412

>  <Cat> (1,038)
S4204

>  <Name> (1,038)
Isosorbide

>  <Synonyms> (1,038)
N/A

>  <Target> (1,038)
Others

>  <Form> (1,038)
Free Base

>  <CAS> (1,038)
652-67-5 

>  <URL> (1,038)
http://www.selleckchem.com/products/isosorbide.html

$$$$
Liothyronine Sodium.cdx
csChFnd80/07302014132D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0703    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,039)
1435

>  <Formula> (1,039)
C15H11I3NNaO4

>  <MolWeight> (1,039)
672.95532

>  <Cat> (1,039)
S4217

>  <Name> (1,039)
Liothyronine Sodium

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
Others

>  <Form> (1,039)
Free Base

>  <CAS> (1,039)
20241

>  <URL> (1,039)
http://www.selleckchem.com/products/liothyronine-sodium.html

$$$$
mevastatin.cdx
csChFnd80/07302014132D

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 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> (1,040)
1436

>  <Formula> (1,040)
C23H34O5

>  <MolWeight> (1,040)
390.51306

>  <Cat> (1,040)
S4223

>  <Name> (1,040)
Mevastatin

>  <Synonyms> (1,040)
N/A

>  <Target> (1,040)
HMG-CoA Reductase

>  <Form> (1,040)
Free Base

>  <CAS> (1,040)
73573-88-3

>  <URL> (1,040)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/07302014132D

 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
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    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> (1,041)
1437

>  <Formula> (1,041)
C11H18ClNO

>  <MolWeight> (1,041)
215.71972

>  <Cat> (1,041)
S4225

>  <Name> (1,041)
Mexiletine HCl

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
Sodium Channel

>  <Form> (1,041)
Hydrochloride

>  <CAS> (1,041)
1267397

>  <URL> (1,041)
http://www.selleckchem.com/products/mexiletine-hcl.html

$$$$
Montelukast sodium.cdx
csChFnd80/07302014132D

 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
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   10.4594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1847    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5215    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5215    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7340    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  7  2  1  0  0  0  0
 18  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  2  0  0  0  0
  4 16  1  0  0  0  0
  8  4  1  0  0  0  0
 35  4  2  0  0  0  0
 24  5  2  0  0  0  0
  6  7  1  0  0  0  0
 28  8  1  0  0  0  0
 36  8  1  0  0  0  0
 37  8  1  0  0  0  0
  9 18  1  0  0  0  0
 21  9  2  0  0  0  0
 30  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 27 11  1  0  0  0  0
 12 17  1  0  0  0  0
 20 12  1  0  0  0  0
 13 19  1  0  0  0  0
 17 13  1  6  0  0  0
 33 13  2  0  0  0  0
 29 14  1  0  0  0  0
 26 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 38 16  2  0  0  0  0
 23 17  1  0  0  0  0
 19 27  2  0  0  0  0
 22 23  1  0  0  0  0
 32 24  1  0  0  0  0
 24 31  1  0  0  0  0
 25 29  2  0  0  0  0
 31 26  2  0  0  0  0
 39 27  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  2  0  0  0  0
 35 40  1  0  0  0  0
 41 38  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,042)
1438

>  <Formula> (1,042)
C35H35ClNNaO3S

>  <MolWeight> (1,042)
608.16507

>  <Cat> (1,042)
S4211

>  <Name> (1,042)
Montelukast Sodium

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
LTR

>  <Form> (1,042)
Sodium Salt

>  <CAS> (1,042)
151767-02-1

>  <URL> (1,042)
http://www.selleckchem.com/products/montelukast-sodium.html

$$$$
Oxaprozin.cdx
csChFnd80/07302014132D

 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
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    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (1,043)
1440

>  <Formula> (1,043)
C18H15NO3

>  <MolWeight> (1,043)
293.3166

>  <Cat> (1,043)
S4230

>  <Name> (1,043)
Oxaprozin

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
COX

>  <Form> (1,043)
Free Base

>  <CAS> (1,043)
21256-18-8

>  <URL> (1,043)
http://www.selleckchem.com/products/oxaprozin.html

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/07302014132D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.2137    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    6.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    8.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    5.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    8.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    4.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318    4.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8626    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8147    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  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
 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
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,044)
1441

>  <Formula> (1,044)
C17H29ClN2O3

>  <MolWeight> (1,044)
344.87676

>  <Cat> (1,044)
S4229

>  <Name> (1,044)
Oxybuprocaine HCl

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
Sodium Channel

>  <Form> (1,044)
Hydrochloride

>  <CAS> (1,044)
5987-82-6

>  <URL> (1,044)
http://www.selleckchem.com/products/oxybuprocaine-hcl.html

$$$$
pheniramine maleate .cdx
csChFnd80/07302014132D

 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
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    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> (1,045)
1442

>  <Formula> (1,045)
C20H24N2O4

>  <MolWeight> (1,045)
356.41556

>  <Cat> (1,045)
S4045

>  <Name> (1,045)
Pheniramine Maleate

>  <Synonyms> (1,045)
N/A

>  <Target> (1,045)
Histamine Receptor

>  <Form> (1,045)
Maleate

>  <CAS> (1,045)
132-20-7

>  <URL> (1,045)
http://www.selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/07302014132D

 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> (1,046)
1443

>  <Formula> (1,046)
C11H17ClN2O2

>  <MolWeight> (1,046)
244.71788

>  <Cat> (1,046)
S4231

>  <Name> (1,046)
Pilocarpine HCl

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
AChR

>  <Form> (1,046)
Hydrochloride

>  <CAS> (1,046)
54-71-7

>  <URL> (1,046)
http://www.selleckchem.com/products/pilocarpine-hcl.html

$$$$
Piperacillin Sodium.cdx
csChFnd80/07302014132D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6817    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6817    3.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0624    5.0161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    2.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2498    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    5.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    4.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    4.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3081    0.6754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6217    5.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8289    3.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    6.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    8.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    7.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   11.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   11.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   12.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270   13.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  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  1  0  0  0  0
 11 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  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
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
1444

>  <Formula> (1,047)
C23H26N5NaO7S

>  <MolWeight> (1,047)
539.53661

>  <Cat> (1,047)
S4222

>  <Name> (1,047)
Piperacillin Sodium

>  <Synonyms> (1,047)
N/A

>  <Target> (1,047)
Antifection

>  <Form> (1,047)
Sodium Salt

>  <CAS> (1,047)
59703-84-3

>  <URL> (1,047)
http://www.selleckchem.com/products/piperacillin-sodium.html

$$$$
Tolperisone HCl.cdx
csChFnd80/07302014132D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,048)
1445

>  <Formula> (1,048)
C16H24ClNO

>  <MolWeight> (1,048)
281.82086

>  <Cat> (1,048)
S4200

>  <Name> (1,048)
Tolperisone HCl

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
Sodium Channel

>  <Form> (1,048)
Hydrochloride

>  <CAS> (1,048)
3644-61-9

>  <URL> (1,048)
http://www.selleckchem.com/products/tolperisone-hcl.html

$$$$
Prucalopride succinat.cdx
csChFnd80/07302014132D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768    1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    6.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1094    3.6374    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  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 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
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 18  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
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 21 27  1  0  0  0  0
 20 24  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,049)
1447

>  <Formula> (1,049)
C22H32ClN3O7

>  <MolWeight> (1,049)
485.95838

>  <Cat> (1,049)
S4247

>  <Name> (1,049)
Prucalopride Succinat

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
5-HT Receptor

>  <Form> (1,049)
Succinat

>  <CAS> (1,049)
179474-85-2

>  <URL> (1,049)
http://www.selleckchem.com/products/prucalopride-succinat.html

$$$$
Bromfenac sodium.cdx
csChFnd80/07302014132D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.8498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    6.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  3  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 19  2  0  0  0  0
 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,050)
1448

>  <Formula> (1,050)
C15H11BrNNaO3

>  <MolWeight> (1,050)
356.14651

>  <Cat> (1,050)
S4248

>  <Name> (1,050)
Bromfenac Sodium

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
COX

>  <Form> (1,050)
Sodium Salt

>  <CAS> (1,050)
91714-93-1

>  <URL> (1,050)
http://www.selleckchem.com/products/bromfenac-sodium.html

$$$$
S4246.cdx
csChFnd80/07302014132D

 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> (1,051)
1450

>  <Formula> (1,051)
C9H12ClNR

>  <MolWeight> (1,051)
169.65128

>  <Cat> (1,051)
S4246

>  <Name> (1,051)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (1,051)
N/A

>  <Target> (1,051)
MAO

>  <Form> (1,051)
Hydrochloride

>  <CAS> (1,051)
4548-34-9

>  <URL> (1,051)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Epinastine HCl.cdx
csChFnd80/07302014132D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,052)
1454

>  <Formula> (1,052)
C16H16ClN3

>  <MolWeight> (1,052)
285.77134

>  <Cat> (1,052)
S4253

>  <Name> (1,052)
Epinastine HCl

>  <Synonyms> (1,052)
N/A

>  <Target> (1,052)
Histamine Receptor

>  <Form> (1,052)
Hydrochloride

>  <CAS> (1,052)
108929-04-0

>  <URL> (1,052)
http://www.selleckchem.com/products/epinastine-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/07302014132D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,053)
1456

>  <Formula> (1,053)
C21H27Cl2N3

>  <MolWeight> (1,053)
392.36518

>  <Cat> (1,053)
S1245

>  <Name> (1,053)
Latrepirdine 2HCl

>  <Synonyms> (1,053)
Dimebolin

>  <Target> (1,053)
GluR

>  <Form> (1,053)
Dihydrochloride

>  <CAS> (1,053)
97657-92-6

>  <URL> (1,053)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/07302014132D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    5.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    5.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    7.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    8.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    9.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9276    6.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4779    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    2.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 12  1  0  0  0  0
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 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,054)
1457

>  <Formula> (1,054)
C32H38N2O5

>  <MolWeight> (1,054)
530.65452

>  <Cat> (1,054)
S2167

>  <Name> (1,054)
Bazedoxifene Acetate

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
Estrogen/progestogen Receptor

>  <Form> (1,054)
Acetate

>  <CAS> (1,054)
198481-33-3

>  <URL> (1,054)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
Daidzin.cdx
csChFnd80/07302014132D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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851723-84-7, 950688-14-9 (sodium salt)

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C23H32Cl3N3O

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Quinacrine 2HCl

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N/A

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Phospholipase (e.g. PLA)

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Dihydrochloride

>  <CAS> (1,059)
25329

>  <URL> (1,059)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
oxethazaine.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,060)
1466

>  <Formula> (1,060)
C28H41N3O3

>  <MolWeight> (1,060)
467.64344

>  <Cat> (1,060)
S4343

>  <Name> (1,060)
oxethazaine

>  <Synonyms> (1,060)
Oxethacaine

>  <Target> (1,060)
Others

>  <Form> (1,060)
Free Base

>  <CAS> (1,060)
126-27-2

>  <URL> (1,060)
http://www.selleckchem.com/products/oxethazaine.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/07302014132D

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1467

>  <Formula> (1,061)
C15H13FO2

>  <MolWeight> (1,061)
244.2609232

>  <Cat> (1,061)
S1679

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Flurbiprofen

>  <Synonyms> (1,061)
Urbifen, Ansaid, Flurwood, Froben

>  <Target> (1,061)
COX

>  <Form> (1,061)
Free Base

>  <CAS> (1,061)
51543-39-6

>  <URL> (1,061)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,062)
1468

>  <Formula> (1,062)
C20H23ClN2O4

>  <MolWeight> (1,062)
390.86062

>  <Cat> (1,062)
S1816

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Chlorpheniramine Maleate

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Piriton

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Histamine Receptor

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Maleate

>  <CAS> (1,062)
113-92-8

>  <URL> (1,062)
http://www.selleckchem.com/products/Chlorpheniramine-maleate.html

$$$$
Emtricitabine.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,063)
1469

>  <Formula> (1,063)
C8H10FN3O3S

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S1704

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Emtricitabine

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Atripla

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Reverse Transcriptase

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Free Base

>  <CAS> (1,063)
143491-57-0

>  <URL> (1,063)
http://www.selleckchem.com/products/Emtricitabine.html

$$$$
Idoxuridine.cdx
csChFnd80/07302014132D

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C9H11IN2O5

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N/A

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Antifection

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Free Base

>  <CAS> (1,064)
54-42-2

>  <URL> (1,064)
http://www.selleckchem.com/products/idoxuridine.html

$$$$
Lubiprostone.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,065)
1471

>  <Formula> (1,065)
C20H32F2O5

>  <MolWeight> (1,065)
390.4618864

>  <Cat> (1,065)
S1675

>  <Name> (1,065)
Lubiprostone

>  <Synonyms> (1,065)
Amitiza, RU-0211, SPI-0211

>  <Target> (1,065)
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>  <Form> (1,065)
Free Base

>  <CAS> (1,065)
136790-76-6

>  <URL> (1,065)
http://www.selleckchem.com/products/Lubiprostone(Amitiza).html

$$$$
Mitotane.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,066)
1472

>  <Formula> (1,066)
C14H10Cl4

>  <MolWeight> (1,066)
320.0412

>  <Cat> (1,066)
S1732

>  <Name> (1,066)
Mitotane

>  <Synonyms> (1,066)
Lysodren, Mitotan

>  <Target> (1,066)
Others

>  <Form> (1,066)
Free Base

>  <CAS> (1,066)
53-19-0

>  <URL> (1,066)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

$$$$
Nisoldipine.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,067)
1473

>  <Formula> (1,067)
C20H24N2O6

>  <MolWeight> (1,067)
388.41436

>  <Cat> (1,067)
S1748

>  <Name> (1,067)
Nisoldipine

>  <Synonyms> (1,067)
Zadipina

>  <Target> (1,067)
Calcium Channel

>  <Form> (1,067)
Free Base

>  <CAS> (1,067)
63675-72-9

>  <URL> (1,067)
http://www.selleckchem.com/products/Nisoldipine(Sular).html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/07302014132D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,068)
1474

>  <Formula> (1,068)
C21H28O5

>  <MolWeight> (1,068)
360.44402

>  <Cat> (1,068)
S1737

>  <Name> (1,068)
Prednisolone

>  <Synonyms> (1,068)
Decaprednil, Predonine

>  <Target> (1,068)
Glucocorticoid Receptor

>  <Form> (1,068)
Free Base

>  <CAS> (1,068)
50-24-8

>  <URL> (1,068)
http://www.selleckchem.com/products/Prednisolone(Hydroretrocortine).html

$$$$
Rifabutin.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,069)
1475

>  <Formula> (1,069)
C46H62N4O11

>  <MolWeight> (1,069)
847.00468

>  <Cat> (1,069)
S1741

>  <Name> (1,069)
Rifabutin

>  <Synonyms> (1,069)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (1,069)
Antifection

>  <Form> (1,069)
Free Base

>  <CAS> (1,069)
72559-06-9

>  <URL> (1,069)
http://www.selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifampin.cdx
csChFnd80/07302014132D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,070)
1476

>  <Formula> (1,070)
C43H58N4O12

>  <MolWeight> (1,070)
822.94022

>  <Cat> (1,070)
S1764

>  <Name> (1,070)
Rifampin

>  <Synonyms> (1,070)
Rifampicin

>  <Target> (1,070)
DNA/RNA Synthesis

>  <Form> (1,070)
Free Base

>  <CAS> (1,070)
13292-46-1

>  <URL> (1,070)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/07302014132D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,071)
1477

>  <Formula> (1,071)
C47H64N4O12

>  <MolWeight> (1,071)
877.03066

>  <Cat> (1,071)
S1760

>  <Name> (1,071)
Rifapentine

>  <Synonyms> (1,071)
Cyclopentylrifampicin

>  <Target> (1,071)
DNA/RNA Synthesis

>  <Form> (1,071)
Free Base

>  <CAS> (1,071)
61379-65-5

>  <URL> (1,071)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,072)
1478

>  <Formula> (1,072)
C24H32O4S

>  <MolWeight> (1,072)
416.57348

>  <Cat> (1,072)
S4054

>  <Name> (1,072)
spironolactone

>  <Synonyms> (1,072)
N/A

>  <Target> (1,072)
Androgen Receptor

>  <Form> (1,072)
Free Base

>  <CAS> (1,072)
19000

>  <URL> (1,072)
http://www.selleckchem.com/products/spironolactone.html

$$$$
Terbinafine.cdx
csChFnd80/07302014132D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,073)
1480

>  <Formula> (1,073)
C21H25N

>  <MolWeight> (1,073)
291.4299

>  <Cat> (1,073)
S1725

>  <Name> (1,073)
Terbinafine

>  <Synonyms> (1,073)
Lamisil, Terbinex, Corbinal, Zabel

>  <Target> (1,073)
Antifection

>  <Form> (1,073)
Free Base

>  <CAS> (1,073)
91161-71-6

>  <URL> (1,073)
http://www.selleckchem.com/products/Terbinafine(Lamisil).html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/07302014132D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0  0  0  0
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  1  2  1  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,074)
1482

>  <Formula> (1,074)
C15H16BrN5O6

>  <MolWeight> (1,074)
442.22144

>  <Cat> (1,074)
S4266

>  <Name> (1,074)
Brimonidine Tartrate

>  <Synonyms> (1,074)
N/A

>  <Target> (1,074)
Adrenergic Receptor

>  <Form> (1,074)
Tartrate

>  <CAS> (1,074)
70359-46-5

>  <URL> (1,074)
http://www.selleckchem.com/products/brimonidine-tartrate.html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,075)
1483

>  <Formula> (1,075)
C21H32ClN5O2

>  <MolWeight> (1,075)
421.96408

>  <Cat> (1,075)
S4256

>  <Name> (1,075)
Buspirone hydrochloride

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
5-HT Receptor

>  <Form> (1,075)
Hydrochloride

>  <CAS> (1,075)
33386-08-2

>  <URL> (1,075)
http://www.selleckchem.com/products/buspirone-hcl.html

$$$$
Diacerein.cdx
csChFnd80/07302014132D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,076)
1484

>  <Formula> (1,076)
C19H12O8

>  <MolWeight> (1,076)
368.29378

>  <Cat> (1,076)
S4267

>  <Name> (1,076)
Diacerein

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
IL Receptor

>  <Form> (1,076)
Free Base

>  <CAS> (1,076)
13739-02-1

>  <URL> (1,076)
http://www.selleckchem.com/products/diacerein.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/07302014132D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,077)
1485

>  <Formula> (1,077)
C25H32F3N3O4

>  <MolWeight> (1,077)
495.5344896

>  <Cat> (1,077)
S1613

>  <Name> (1,077)
Silodosin

>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
Adrenergic Recepto

>  <Form> (1,077)
Free Base

>  <CAS> (1,077)
160970-54-7

>  <URL> (1,077)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/07302014132D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,078)
1486

>  <Formula> (1,078)
C22H29FN3O9P

>  <MolWeight> (1,078)
529.4525242

>  <Cat> (1,078)
S2794

>  <Name> (1,078)
Sofosbuvir(PSI-7977)

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
DNA/RNA Synthesis

>  <Form> (1,078)
Free Base

>  <CAS> (1,078)
1190307-88-0

>  <URL> (1,078)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/07302014132D

 26 26  0  0  0  0  0  0  0  0999 V2000
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   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 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
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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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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,079)
1487

>  <Formula> (1,079)
C20H22NNaO4

>  <MolWeight> (1,079)
363.38275

>  <Cat> (1,079)
S4263

>  <Name> (1,079)
Efaproxiral sodium

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
Others

>  <Form> (1,079)
Sodium salt

>  <CAS> (1,079)
170787-99-2

>  <URL> (1,079)
http://www.selleckchem.com/products/efaproxiral-sodium.html

$$$$
Flufenamic acid.cdx
csChFnd80/07302014132D

 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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,080)
1489

>  <Formula> (1,080)
C14H10F3NO2

>  <MolWeight> (1,080)
281.2299096

>  <Cat> (1,080)
S4268

>  <Name> (1,080)
Flufenamic acid

>  <Synonyms> (1,080)
N/A

>  <Target> (1,080)
COX

>  <Form> (1,080)
Free Base

>  <CAS> (1,080)
530-78-9

>  <URL> (1,080)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Luliconazole.cdx
csChFnd80/07302014132D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6009    4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    3.7486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3931    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    4.3041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    4.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    2.3538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    6.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    2.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2495    2.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801    4.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937    5.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    0.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  3  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,081)
1490

>  <Formula> (1,081)
C14H9Cl2N3S2

>  <MolWeight> (1,081)
354.27736

>  <Cat> (1,081)
S4258

>  <Name> (1,081)
Luliconazole

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
Antifection

>  <Form> (1,081)
Free Base

>  <CAS> (1,081)
187164-19-8

>  <URL> (1,081)
http://www.selleckchem.com/products/luliconazole.html

$$$$
Nicaraven.cdx
csChFnd80/07302014132D

 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
    9.6995    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
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    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
    7.2746    2.1000    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
    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
    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
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 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
    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 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  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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  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 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> (1,082)
1491

>  <Formula> (1,082)
C15H16N4O2

>  <MolWeight> (1,082)
284.31314

>  <Cat> (1,082)
S4265

>  <Name> (1,082)
Nicaraven

>  <Synonyms> (1,082)
N/A

>  <Target> (1,082)
Others

>  <Form> (1,082)
Free Base

>  <CAS> (1,082)
79455-30-4

>  <URL> (1,082)
http://www.selleckchem.com/products/nicaraven.html

$$$$
Tamibarotene.cdx
csChFnd80/07302014132D

 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
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8725    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
    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
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  4 10  2  0  0  0  0
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  6 14  1  0  0  0  0
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 10 11  1  0  0  0  0
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 22 23  2  0  0  0  0
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 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,083)
1492

>  <Formula> (1,083)
C22H25NO3

>  <MolWeight> (1,083)
351.4388

>  <Cat> (1,083)
S4260

>  <Name> (1,083)
Tamibarotene

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
Retinoid Receptor

>  <Form> (1,083)
Free Base

>  <CAS> (1,083)
94497-51-5

>  <URL> (1,083)
http://www.selleckchem.com/products/tamibarotene.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/07302014132D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1097    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4411    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7782    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4411    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8576    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0247    9.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,084)
1494

>  <Formula> (1,084)
C36H53N7O6

>  <MolWeight> (1,084)
679.84932

>  <Cat> (1,084)
S1538

>  <Name> (1,084)
Telaprevir (VX-950)

>  <Synonyms> (1,084)
LY-570310, MP-424

>  <Target> (1,084)
HCV Protease

>  <Form> (1,084)
Free Base

>  <CAS> (1,084)
402957-28-2

>  <URL> (1,084)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,085)
1496

>  <Formula> (1,085)
C46H58Cl2N4O18

>  <MolWeight> (1,085)
1025.87472

>  <Cat> (1,085)
S4163

>  <Name> (1,085)
Doxycycline hyclate

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
MMP

>  <Form> (1,085)
hyclate

>  <CAS> (1,085)
24390-14-5

>  <URL> (1,085)
http://www.selleckchem.com/products/doxycycline-hyclate.html

$$$$
LX1606.cdx
csChFnd80/07302014132D

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 25 28  1  0  0  0  0
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 46 41  1  0  0  0  0
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 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 51 53  2  0  0  0  0
M  END
>  <Mol_ID> (1,086)
1497

>  <Formula> (1,086)
C36H35ClF3N7O6

>  <MolWeight> (1,086)
754.1546096

>  <Cat> (1,086)
S2173

>  <Name> (1,086)
LX1606 hippurate

>  <Synonyms> (1,086)
Telotristat Etiprate

>  <Target> (1,086)
Hydroxylase

>  <Form> (1,086)
Hippuric acid

>  <CAS> (1,086)
11137608-69-5

>  <URL> (1,086)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/07302014132D

 79 85  0  0  0  0  0  0  0  0999 V2000
    6.7339    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (1,087)
1498

>  <Formula> (1,087)
C53H66N4O20

>  <MolWeight> (1,087)
1079.10594

>  <Cat> (1,087)
S4269

>  <Name> (1,087)
Vinorelbine Tartrate

>  <Synonyms> (1,087)
N/A

>  <Target> (1,087)
Microtubule Associated

>  <Form> (1,087)
Tartrate

>  <CAS> (1,087)
125317-39-7

>  <URL> (1,087)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Almorexant HCl.cdx
csChFnd80/07302014132D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,088)
1500

>  <Formula> (1,088)
C29H32ClF3N2O3

>  <MolWeight> (1,088)
549.0241896

>  <Cat> (1,088)
S2160

>  <Name> (1,088)
Almorexant HCl

>  <Synonyms> (1,088)
N/A

>  <Target> (1,088)
OX Receptor

>  <Form> (1,088)
Hydrochloride

>  <CAS> (1,088)
913358-93-7

>  <URL> (1,088)
http://www.selleckchem.com/products/almorexant-hcl.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,089)
1502

>  <Formula> (1,089)
C46H58N4O14S

>  <MolWeight> (1,089)
923.03612

>  <Cat> (1,089)
S1241

>  <Name> (1,089)
Vincristine Sulfate

>  <Synonyms> (1,089)
Leurocristine

>  <Target> (1,089)
Microtubule Associ

>  <Form> (1,089)
Free Base

>  <CAS> (1,089)
2068-78-2

>  <URL> (1,089)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Tenatoprazole.cdx
csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,090)
1503

>  <Formula> (1,090)
C16H18N4O3S

>  <MolWeight> (1,090)
346.40412

>  <Cat> (1,090)
S4212

>  <Name> (1,090)
Tenatoprazole

>  <Synonyms> (1,090)
N/A

>  <Target> (1,090)
Proton Pump

>  <Form> (1,090)
Free Base

>  <CAS> (1,090)
113712-98-4

>  <URL> (1,090)
http://www.selleckchem.com/products/tenatoprazole.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,091)
1504

>  <Formula> (1,091)
C19H20F3IN2O5S

>  <MolWeight> (1,091)
572.3371796

>  <Cat> (1,091)
S1089

>  <Name> (1,091)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (1,091)
BAY 869766

>  <Target> (1,091)
MEK

>  <Form> (1,091)
Free Base

>  <CAS> (1,091)
923032-37-5

>  <URL> (1,091)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Ospemifene.cdx
csChFnd80/07302014132D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,092)
1506

>  <Formula> (1,092)
C24H23ClO2

>  <MolWeight> (1,092)
378.89122

>  <Cat> (1,092)
S4285

>  <Name> (1,092)
Ospemifene

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
Estrogen/progestogen Receptor

>  <Form> (1,092)
Free Base

>  <CAS> (1,092)
128607-22-7

>  <URL> (1,092)
http://www.selleckchem.com/products/ospemifene.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/07302014132D

 47 49  0  0  0  0  0  0  0  0999 V2000
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 43 44  1  0  0  0  0
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 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (1,093)
1507

>  <Formula> (1,093)
C33H49N3O7S2

>  <MolWeight> (1,093)
663.88806

>  <Cat> (1,093)
S4282

>  <Name> (1,093)
Nelfinavir Mesylate

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
HIV Protease

>  <Form> (1,093)
Mesylate

>  <CAS> (1,093)
159989-65-8

>  <URL> (1,093)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Chloroprocaine hydrochloride.cdx
csChFnd80/07302014132D

 19 18  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,094)
1508

>  <Formula> (1,094)
C13H20Cl2N2O2

>  <MolWeight> (1,094)
307.2161

>  <Cat> (1,094)
S4284

>  <Name> (1,094)
Chloroprocaine HCl

>  <Synonyms> (1,094)
N/A

>  <Target> (1,094)
Sodium Channel

>  <Form> (1,094)
Hydrochloride

>  <CAS> (1,094)
3858-89-7

>  <URL> (1,094)
http://www.selleckchem.com/products/chloroprocaine-hci.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/07302014132D

 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
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M  END
>  <Mol_ID> (1,095)
1509

>  <Formula> (1,095)
C16H25ClN2O3

>  <MolWeight> (1,095)
328.8343

>  <Cat> (1,095)
S4278

>  <Name> (1,095)
Carteolol HCl

>  <Synonyms> (1,095)
N/A

>  <Target> (1,095)
Adrenergic Receptor

>  <Form> (1,095)
Hydrochloride

>  <CAS> (1,095)
51781-21-6

>  <URL> (1,095)
http://www.selleckchem.com/products/carteolol-hci.html

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/07302014132D

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 10  5  1  0  0  0  0
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  9 31  1  6  0  0  0
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 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,096)
1510

>  <Formula> (1,096)
C21H22Cl2N2O8

>  <MolWeight> (1,096)
501.31398

>  <Cat> (1,096)
S4279

>  <Name> (1,096)
Demeclocycline HCl

>  <Synonyms> (1,096)
N/A

>  <Target> (1,096)
Antifection

>  <Form> (1,096)
Hydrochloride

>  <CAS> (1,096)
64-73-3

>  <URL> (1,096)
http://www.selleckchem.com/products/demeclocycline-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/07302014132D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (1,097)
1511

>  <Formula> (1,097)
C20H22ClN

>  <MolWeight> (1,097)
311.84838

>  <Cat> (1,097)
S4283

>  <Name> (1,097)
Cyclobenzaprine HCl

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
5-HT Receptor

>  <Form> (1,097)
Hydrochloride

>  <CAS> (1,097)
6202-23-9

>  <URL> (1,097)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Anidulafungin.cdx
csChFnd80/07302014132D

 82 88  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,098)
1512

>  <Formula> (1,098)
C58H73N7O17

>  <MolWeight> (1,098)
1140.23692

>  <Cat> (1,098)
S4286

>  <Name> (1,098)
Anidulafungin (LY303366)

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
Antifection

>  <Form> (1,098)
Free Base

>  <CAS> (1,098)
166663-25-8

>  <URL> (1,098)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

$$$$
Bambuterol HCl.cdx
csChFnd80/07302014132D

 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> (1,099)
1514

>  <Formula> (1,099)
C18H30ClN3O5

>  <MolWeight> (1,099)
403.9009

>  <Cat> (1,099)
S4277

>  <Name> (1,099)
Bambuterol HCl

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
Adrenergic Receptor

>  <Form> (1,099)
Hydrochloride

>  <CAS> (1,099)
81732-46-9

>  <URL> (1,099)
http://www.selleckchem.com/products/bambuterol-hci.html

$$$$
Promethazine hydrochloride.cdx
csChFnd80/07302014132D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,100)
1515

>  <Formula> (1,100)
C17H21ClN2S

>  <MolWeight> (1,100)
320.88004

>  <Cat> (1,100)
S4293

>  <Name> (1,100)
Promethazine HCl

>  <Synonyms> (1,100)
N/A

>  <Target> (1,100)
Histamine Receptor

>  <Form> (1,100)
Hydrochloride

>  <CAS> (1,100)
58-33-3

>  <URL> (1,100)
http://www.selleckchem.com/products/promethazine-hcl.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/07302014132D

 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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  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> (1,101)
1516

>  <Formula> (1,101)
C14H23Cl2N3O2

>  <MolWeight> (1,101)
336.25732

>  <Cat> (1,101)
S4289

>  <Name> (1,101)
MetoclopraMide HCl

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
Dopamine Receptor

>  <Form> (1,101)
Hydrochloride

>  <CAS> (1,101)
7232-21-5

>  <URL> (1,101)
http://www.selleckchem.com/products/metoclopramide-hcl.html

$$$$
Rotigotine.cdx
csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 10 11  1  0  0  0  0
  3 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,102)
1517

>  <Formula> (1,102)
C19H25NOS

>  <MolWeight> (1,102)
315.4729

>  <Cat> (1,102)
S4274

>  <Name> (1,102)
Rotigotine

>  <Synonyms> (1,102)
N/A

>  <Target> (1,102)
Dopamine Receptor

>  <Form> (1,102)
Free Base

>  <CAS> (1,102)
99755-59-6

>  <URL> (1,102)
http://www.selleckchem.com/products/rotigotine.html

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/07302014132D

 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
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  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> (1,103)
1518

>  <Formula> (1,103)
C21H28ClNO

>  <MolWeight> (1,103)
345.90612

>  <Cat> (1,103)
S4292

>  <Name> (1,103)
Diphenidol HCl

>  <Synonyms> (1,103)
N/A

>  <Target> (1,103)
AChR

>  <Form> (1,103)
Hydrochloride

>  <CAS> (1,103)
3254-89-5

>  <URL> (1,103)
http://www.selleckchem.com/products/diphenidol-hcl.html

$$$$
Digoxin .cdx
csChFnd80/07302014132D

 61 68  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9782    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5879    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9194    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9194    9.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5879    9.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7650    8.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553   10.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 32  2  0  0  0  0
 35 37  2  0  0  0  0
  2 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 26 45  1  1  0  0  0
 27 46  1  1  0  0  0
 25 47  1  1  0  0  0
 23 48  1  1  0  0  0
 24 49  1  6  0  0  0
 18 50  1  1  0  0  0
 17 51  1  1  0  0  0
 13 52  1  1  0  0  0
 11 53  1  6  0  0  0
  9 54  1  6  0  0  0
  5 55  1  1  0  0  0
  3 56  1  6  0  0  0
  1 57  1  1  0  0  0
 41 58  1  1  0  0  0
 39 59  1  6  0  0  0
 43 60  1  6  0  0  0
 42 61  1  6  0  0  0
M  END
>  <Mol_ID> (1,104)
1519

>  <Formula> (1,104)
C41H64O14

>  <MolWeight> (1,104)
780.93846

>  <Cat> (1,104)
S4290

>  <Name> (1,104)
Digoxin

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
Sodium Channel

>  <Form> (1,104)
Free Base

>  <CAS> (1,104)
20830-75-5

>  <URL> (1,104)
http://www.selleckchem.com/products/digoxin.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/07302014132D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    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
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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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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,105)
1521

>  <Formula> (1,105)
C13H22ClN3O

>  <MolWeight> (1,105)
271.78628

>  <Cat> (1,105)
S4294

>  <Name> (1,105)
Procainamide HCl

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
Sodium Channel

>  <Form> (1,105)
Hydrochloride

>  <CAS> (1,105)
614-39-1

>  <URL> (1,105)
http://www.selleckchem.com/products/procainamide-hcl.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/07302014132D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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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
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,106)
1522

>  <Formula> (1,106)
C19H25ClN2O3

>  <MolWeight> (1,106)
364.8664

>  <Cat> (1,106)
S4291

>  <Name> (1,106)
Labetalol HCl

>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
Adrenergic Receptor

>  <Form> (1,106)
Hydrochloride

>  <CAS> (1,106)
32780-64-6

>  <URL> (1,106)
http://www.selleckchem.com/products/labetalol-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/07302014132D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,107)
1523

>  <Formula> (1,107)
C14H10Cl2NNaO2

>  <MolWeight> (1,107)
318.13047

>  <Cat> (1,107)
S4295

>  <Name> (1,107)
Meclofenamate sodium

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
COX

>  <Form> (1,107)
Sodium Salt

>  <CAS> (1,107)
6385-02-0

>  <URL> (1,107)
http://www.selleckchem.com/products/meclofenamate-sodium.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/07302014132D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    7.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    8.9747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5484    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    2.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4171    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5092    3.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11  6  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,108)
1524

>  <Formula> (1,108)
C17H17ClF6N2O

>  <MolWeight> (1,108)
414.7730992

>  <Cat> (1,108)
S4420

>  <Name> (1,108)
Mefloquine HCl

>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
Antifection

>  <Form> (1,108)
Hydrochloride

>  <CAS> (1,108)
51773-92-3

>  <URL> (1,108)
http://www.selleckchem.com/products/mefloquine-hcl.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,109)
1525

>  <Formula> (1,109)
C64H110N6O16

>  <MolWeight> (1,109)
1219.5888

>  <Cat> (1,109)
S2199

>  <Name> (1,109)
Aliskiren Hemifumarate

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
RAAS

>  <Form> (1,109)
fumarate salt

>  <CAS> (1,109)
173334-58-2

>  <URL> (1,109)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Bepotastine besilate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,110)
1526

>  <Formula> (1,110)
C27H31ClN2O6S

>  <MolWeight> (1,110)
547.06284

>  <Cat> (1,110)
S3037

>  <Name> (1,110)
Bepotastine Besilate

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
Histamine Receptor

>  <Form> (1,110)
Besilate salt

>  <CAS> (1,110)
190786-44-8

>  <URL> (1,110)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,111)
1527

>  <Formula> (1,111)
C24H25ClFN5O3

>  <MolWeight> (1,111)
485.9384032

>  <Cat> (1,111)
S1011

>  <Name> (1,111)
Afatinib (BIBW2992)

>  <Synonyms> (1,111)
N/A

>  <Target> (1,111)
EGFR

>  <Form> (1,111)
Free Base

>  <CAS> (1,111)
439081-18-2

>  <URL> (1,111)
http://www.selleckchem.com/products/BIBW2992.html

$$$$
Daptomycin.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,112)
1528

>  <Formula> (1,112)
C72H101N17O26

>  <MolWeight> (1,112)
1620.67064

>  <Cat> (1,112)
S1373

>  <Name> (1,112)
Daptomycin

>  <Synonyms> (1,112)
LY146032

>  <Target> (1,112)
Others

>  <Form> (1,112)
Free Base

>  <CAS> (1,112)
103060-53-3

>  <URL> (1,112)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
Doripenem Hydrate.cdx
csChFnd80/07302014132D

 30 31  0  0  0  0  0  0  0  0999 V2000
   10.3271    5.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.7393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7471    3.7393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7471    5.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    3.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,113)
1529

>  <Formula> (1,113)
C15H26N4O7S2

>  <MolWeight> (1,113)
438.51954

>  <Cat> (1,113)
S1374

>  <Name> (1,113)
Doripenem Hydrate

>  <Synonyms> (1,113)
S-4661

>  <Target> (1,113)
Antifection

>  <Form> (1,113)
Hydrate

>  <CAS> (1,113)
364622-82-2

>  <URL> (1,113)
http://www.selleckchem.com/products/Doripenem-Hydrate.html

$$$$
Fesoterodine fumarate.cdx
csChFnd80/07302014132D

 38 38  0  0  0  0  0  0  0  0999 V2000
    7.7020    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9145    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3393    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  2  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
 31 35  1  0  0  0  0
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 33 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (1,114)
1530

>  <Formula> (1,114)
C30H41NO7

>  <MolWeight> (1,114)
527.64904

>  <Cat> (1,114)
S2240

>  <Name> (1,114)
Fesoterodine Fumarate

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
AChR

>  <Form> (1,114)
Fumarate

>  <CAS> (1,114)
286930-03-8

>  <URL> (1,114)
http://www.selleckchem.com/products/Fesoterodine-fumarate-Toviaz.html

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/07302014132D

 67 68  0  0  0  0  0  0  0  0999 V2000
    8.6143    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1852    8.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,115)
1531

>  <Formula> (1,115)
C37H56F7N6O16P

>  <MolWeight> (1,115)
1004.8337234

>  <Cat> (1,115)
S3038

>  <Name> (1,115)
Fosaprepitant dimeglumine salt

>  <Synonyms> (1,115)
MK-0517

>  <Target> (1,115)
Others

>  <Form> (1,115)
dimeglumine salt

>  <CAS> (1,115)
265121-04-8

>  <URL> (1,115)
http://www.selleckchem.com/products/fosaprepitant.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,116)
1532

>  <Formula> (1,116)
C22H26ClF2NO4

>  <MolWeight> (1,116)
441.8959464

>  <Cat> (1,116)
S1549

>  <Name> (1,116)
Nebivolol HCl

>  <Synonyms> (1,116)
N/A

>  <Target> (1,116)
Adrenergic Receptor

>  <Form> (1,116)
Hydrochloride

>  <CAS> (1,116)
152520-56-4

>  <URL> (1,116)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,117)
1534

>  <Formula> (1,117)
C44H69NO12

>  <MolWeight> (1,117)
804.01816

>  <Cat> (1,117)
S5003

>  <Name> (1,117)
Tacrolimus (FK506)

>  <Synonyms> (1,117)
FR900506

>  <Target> (1,117)
mTOR

>  <Form> (1,117)
Free Base

>  <CAS> (1,117)
104987-11-3

>  <URL> (1,117)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,118)
1535

>  <Formula> (1,118)
C44H54CaF2N6O12S2

>  <MolWeight> (1,118)
1001.1373664

>  <Cat> (1,118)
S2169

>  <Name> (1,118)
Rosuvastatin Calcium

>  <Synonyms> (1,118)
ZD4522

>  <Target> (1,118)
HMG-CoA Reductase

>  <Form> (1,118)
Calcium salt

>  <CAS> (1,118)
147098-20-2

>  <URL> (1,118)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,119)
1537

>  <Formula> (1,119)
C56H87NO16

>  <MolWeight> (1,119)
1030.28708

>  <Cat> (1,119)
S1044

>  <Name> (1,119)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (1,119)
N/A

>  <Target> (1,119)
mTOR

>  <Form> (1,119)
Free Base

>  <CAS> (1,119)
162635-04-3

>  <URL> (1,119)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/07302014132D

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   26.6003    5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7359    6.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7521    4.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    2.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3758    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.1020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    3.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2122    2.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    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
    1.2122    3.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  1  8  1  1  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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  2  0  0  0  0
  2 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
  2 31  1  1  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,120)
1538

>  <Formula> (1,120)
C26H44O9

>  <MolWeight> (1,120)
500.62216

>  <Cat> (1,120)
S4297

>  <Name> (1,120)
Mupirocin

>  <Synonyms> (1,120)
N/A

>  <Target> (1,120)
DNA/RNA Synthesis

>  <Form> (1,120)
Free Base

>  <CAS> (1,120)
12650-69-0

>  <URL> (1,120)
http://www.selleckchem.com/products/mupirocin.html

$$$$
Salmeterol xinafoate.cdx
csChFnd80/07302014132D

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.5870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8616    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2951    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5076    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9324    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    7.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5697    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5697    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573   10.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  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
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 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  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
 33 32  1  0  0  0  0
 28 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 29  1  0  0  0  0
 33 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,121)
1540

>  <Formula> (1,121)
C36H45NO7

>  <MolWeight> (1,121)
603.745

>  <Cat> (1,121)
S4296

>  <Name> (1,121)
Salmeterol Xinafoate

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
Adrenergic Receptor

>  <Form> (1,121)
xinafoate

>  <CAS> (1,121)
94749-08-3

>  <URL> (1,121)
http://www.selleckchem.com/products/salmeterol-xinafoate.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/07302014132D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5666   10.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   12.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   14.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3842    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9635    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,122)
1542

>  <Formula> (1,122)
C25H31N7O6

>  <MolWeight> (1,122)
525.55694

>  <Cat> (1,122)
S2018

>  <Name> (1,122)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
FLT3

>  <Form> (1,122)
Free Base

>  <CAS> (1,122)
1291074-87-7

>  <URL> (1,122)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/07302014132D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    5.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    7.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1621    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,123)
1543

>  <Formula> (1,123)
C14H16ClF2N3S

>  <MolWeight> (1,123)
331.8117464

>  <Cat> (1,123)
S4926

>  <Name> (1,123)
(R)-Nepicastat HCl

>  <Synonyms> (1,123)
RS-25560-198 HCl

>  <Target> (1,123)
Hydroxylase

>  <Form> (1,123)
Hydrochloride

>  <CAS> (1,123)
195881-94-8

>  <URL> (1,123)
http://www.selleckchem.com/products/r-nepicastat-hcl.html

$$$$
Disopyramide Phosphate.cdx
csChFnd80/07302014132D

 30 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,124)
1544

>  <Formula> (1,124)
C21H32N3O5P

>  <MolWeight> (1,124)
437.469641

>  <Cat> (1,124)
S4143

>  <Name> (1,124)
Pentoxyverine Citrate

>  <Synonyms> (1,124)
Carbetapentane Citrate

>  <Target> (1,124)
AChR

>  <Form> (1,124)
Citrate

>  <CAS> (1,124)
23142-01-0

>  <URL> (1,124)
http://www.selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,125)
1545

>  <Formula> (1,125)
C18H29ClN2O

>  <MolWeight> (1,125)
324.88866

>  <Cat> (1,125)
S4061

>  <Name> (1,125)
Levobupivacaine HCl

>  <Synonyms> (1,125)
N/A

>  <Target> (1,125)
Sodium Channel

>  <Form> (1,125)
Hydrochloride

>  <CAS> (1,125)
27262-48-2

>  <URL> (1,125)
http://www.selleckchem.com/products/lvobupivacaine-hcl.html

$$$$
Ketorolac.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,126)
1546

>  <Formula> (1,126)
C15H13NO3

>  <MolWeight> (1,126)
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>  <Cat> (1,126)
S1646

>  <Name> (1,126)
Ketorolac

>  <Synonyms> (1,126)
N/A

>  <Target> (1,126)
COX

>  <Form> (1,126)
Free Base

>  <CAS> (1,126)
74103-07-4

>  <URL> (1,126)
http://www.selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

$$$$
ACILAC (lactulose).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,127)
1547

>  <Formula> (1,127)
C12H22O11

>  <MolWeight> (1,127)
342.29648

>  <Cat> (1,127)
S1511

>  <Name> (1,127)
Lactulose

>  <Synonyms> (1,127)
N/A

>  <Target> (1,127)
Others

>  <Form> (1,127)
Free Base

>  <CAS> (1,127)
4618-18-2

>  <URL> (1,127)
http://www.selleckchem.com/products/Lactulose(Enulose).html

$$$$
WAY 100635 meleate.cdx
csChFnd80/07302014132D

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N/A

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5-HT Receptor

>  <Form> (1,128)
Maleate

>  <CAS> (1,128)
1092679-51-0

>  <URL> (1,128)
http://www.selleckchem.com/products/way-100635.html

$$$$
PF-2341066.cdx
csChFnd80/07302014132D

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>  <Formula> (1,129)
C21H22Cl2FN5O

>  <MolWeight> (1,129)
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S1068

>  <Name> (1,129)
Crizotinib (PF-02341066)

>  <Synonyms> (1,129)
N/A 

>  <Target> (1,129)
c-Met, ALK

>  <Form> (1,129)
Free Base

>  <CAS> (1,129)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (1,129)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,130)
1550

>  <Formula> (1,130)
C29H36N6O6

>  <MolWeight> (1,130)
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>  <Cat> (1,130)
S2229

>  <Name> (1,130)
Eltrombopag olamine

>  <Synonyms> (1,130)
SB-497115-GR, SB497115

>  <Target> (1,130)
Thrombin

>  <Form> (1,130)
diolamine

>  <CAS> (1,130)
496775-62-3

>  <URL> (1,130)
http://www.selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,131)
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>  <Formula> (1,131)
C25H22N4O4

>  <MolWeight> (1,131)
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>  <Cat> (1,131)
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Eltrombopag

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
Thrombin

>  <Form> (1,131)
Free Base

>  <CAS> (1,131)
496775-61-2

>  <URL> (1,131)
http://www.selleckchem.com/products/eltrombopag.html

$$$$
S4002.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,132)
1552

>  <Formula> (1,132)
C16H20F6N5O6P

>  <MolWeight> (1,132)
523.3240802

>  <Cat> (1,132)
S4002

>  <Name> (1,132)
Sitagliptin phosphate monohydrate

>  <Synonyms> (1,132)
MK-0431

>  <Target> (1,132)
DPP-4

>  <Form> (1,132)
phosphate &monohydrate

>  <CAS> (1,132)
654671-77-9

>  <URL> (1,132)
http://www.selleckchem.com/products/Sitagliptin.html

$$$$
Sertaconazole nitrate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,133)
1555

>  <Formula> (1,133)
C20H16Cl3N3O4S

>  <MolWeight> (1,133)
500.78274

>  <Cat> (1,133)
S3161

>  <Name> (1,133)
Sertaconazole nitrate

>  <Synonyms> (1,133)
FI-7045

>  <Target> (1,133)
Antifection

>  <Form> (1,133)
Nitrate

>  <CAS> (1,133)
99592-39-9

>  <URL> (1,133)
http://www.selleckchem.com/products/sertaconazole-nitrate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/07302014132D

 44 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,134)
1557

>  <Formula> (1,134)
C32H34O10

>  <MolWeight> (1,134)
578.60636

>  <Cat> (1,134)
S2303

>  <Name> (1,134)
gossypol-Acetic acid

>  <Synonyms> (1,134)
Pogosin, AT101

>  <Target> (1,134)
Dehydrogenase

>  <Form> (1,134)
Acetate

>  <CAS> (1,134)
12542-36-8

>  <URL> (1,134)
http://www.selleckchem.com/products/Gossypol.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,135)
1558

>  <Formula> (1,135)
C21H28Cl2N6O2

>  <MolWeight> (1,135)
467.39202

>  <Cat> (1,135)
S1096

>  <Name> (1,135)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (1,135)
N/A

>  <Target> (1,135)
HDAC

>  <Form> (1,135)
Dihydrochloride

>  <CAS> (1,135)
875320-31-3

>  <URL> (1,135)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/07302014132D

 39 44  0  0  0  0  0  0  0  0999 V2000
   10.5349    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5349    2.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474    2.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    4.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2035    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7723    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474    6.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556    7.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1680    6.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3805    7.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3805    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1680    9.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7120    6.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5349    7.8216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7120    8.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1431   10.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5077   10.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   21.2465   11.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3098   12.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9404   11.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7409   13.5206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    1.2124    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
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  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
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 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
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 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
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 27 22  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 33  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,136)
1559

>  <Formula> (1,136)
C27H27FN8O3

>  <MolWeight> (1,136)
530.5534832

>  <Cat> (1,136)
S1056

>  <Name> (1,136)
AC480 (BMS-599626)

>  <Synonyms> (1,136)
N/A

>  <Target> (1,136)
HER2

>  <Form> (1,136)
Free Base

>  <CAS> (1,136)
714971-09-2

>  <URL> (1,136)
http://www.selleckchem.com/products/BMS-599626.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/07302014132D

 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
    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
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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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    6.4187    1.7570    0.0000 O   0  0  0  0  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
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  6  1  1  0  0  0  0
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  9  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,137)
1560

>  <Formula> (1,137)
C5H6N4OS

>  <MolWeight> (1,137)
170.19234

>  <Cat> (1,137)
S4504

>  <Name> (1,137)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (1,137)
N/A

>  <Target> (1,137)
DNA/RNA Synthesis

>  <Form> (1,137)
Monohydrate

>  <CAS> (1,137)
6112-76-1

>  <URL> (1,137)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/07302014132D

 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
    4.8455    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  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
 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
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 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
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,138)
1562

>  <Formula> (1,138)
C21H20ClNO5

>  <MolWeight> (1,138)
401.8402

>  <Cat> (1,138)
S1230

>  <Name> (1,138)
Flavopiridol (Alvocidib)

>  <Synonyms> (1,138)
NSC 649890 HCl,HMR-1275

>  <Target> (1,138)
CDK

>  <Form> (1,138)
Free Base

>  <CAS> (1,138)
146426-40-6

>  <URL> (1,138)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/07302014132D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8781    1.4049    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 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 16 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
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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> (1,139)
1563

>  <Formula> (1,139)
C32H37NO8

>  <MolWeight> (1,139)
563.63808

>  <Cat> (1,139)
S1238

>  <Name> (1,139)
Tamoxifen

>  <Synonyms> (1,139)
10540-29-1

>  <Target> (1,139)
Estrogen/progestogen Receptor

>  <Form> (1,139)
Free Base

>  <CAS> (1,139)
ICI 46474

>  <URL> (1,139)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/07302014132D

 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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M  END
>  <Mol_ID> (1,140)
1564

>  <Formula> (1,140)
C46H60N4O13S

>  <MolWeight> (1,140)
909.0526

>  <Cat> (1,140)
S4505

>  <Name> (1,140)
Vinblastine sulfate

>  <Synonyms> (1,140)
NSC49842

>  <Target> (1,140)
Microtubule Associated

>  <Form> (1,140)
Free Base

>  <CAS> (1,140)
143-67-9

>  <URL> (1,140)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/07302014132D

 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> (1,141)
1565

>  <Formula> (1,141)
C4H6N4O3S2

>  <MolWeight> (1,141)
222.24544

>  <Cat> (1,141)
S4506

>  <Name> (1,141)
Acetazolamide

>  <Synonyms> (1,141)
Diamox

>  <Target> (1,141)
Carbonic Anhydrase

>  <Form> (1,141)
Free Base

>  <CAS> (1,141)
59-66-5

>  <URL> (1,141)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/07302014132D

 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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M  END
>  <Mol_ID> (1,142)
1567

>  <Formula> (1,142)
C21H30O3

>  <MolWeight> (1,142)
330.4611

>  <Cat> (1,142)
S4507

>  <Name> (1,142)
17-Hydroxyprogesterone

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
Estrogen/progestogen Receptor

>  <Form> (1,142)
Free Base

>  <CAS> (1,142)
68-96-2

>  <URL> (1,142)
http://www.selleckchem.com/products/17-hydroxyprogesterone.html

$$$$
Cefotaxime sodium.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,143)
1569

>  <Formula> (1,143)
C16H16N5NaO7S2

>  <MolWeight> (1,143)
477.44731

>  <Cat> (1,143)
S4517

>  <Name> (1,143)
Cefotaxime sodium

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
Antifection

>  <Form> (1,143)
Sodium Salt

>  <CAS> (1,143)
64485-93-4

>  <URL> (1,143)
http://www.selleckchem.com/products/cefotaxime-sodium.html

$$$$
Fenofibric acid.cdx
csChFnd80/07302014132D

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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,144)
1572

>  <Formula> (1,144)
C17H15ClO4

>  <MolWeight> (1,144)
318.7516

>  <Cat> (1,144)
S4527

>  <Name> (1,144)
Fenofibric acid

>  <Synonyms> (1,144)
NSC 281318, Trilipix, FNF acid

>  <Form> (1,144)
Free Base

>  <CAS> (1,144)
42017-89-0

>  <URL> (1,144)
http://www.selleckchem.com/products/fenofibric-acid.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/07302014132D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
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  6 10  1  0  0  0  0
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  8 13  2  0  0  0  0
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 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  6  0  0  0
 10 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,145)
1574

>  <Formula> (1,145)
C20H19NO4

>  <MolWeight> (1,145)
337.36916

>  <Cat> (1,145)
S2857

>  <Name> (1,145)
(-)-MK 801 maleate

>  <Synonyms> (1,145)
C13737

>  <Target> (1,145)
GluR

>  <Form> (1,145)
maleate

>  <CAS> (1,145)
121917-57-5

>  <URL> (1,145)
http://www.selleckchem.com/products/--mk-801-maleate.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/07302014132D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5364    5.0429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4341    5.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    5.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    7.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    6.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,146)
1575

>  <Formula> (1,146)
C20H19NO4

>  <MolWeight> (1,146)
337.36916

>  <Cat> (1,146)
S2876

>  <Name> (1,146)
(+)-MK 801 maleate

>  <Synonyms> (1,146)
N/A

>  <Target> (1,146)
GluR

>  <Form> (1,146)
maleate

>  <CAS> (1,146)
77086-22-7

>  <URL> (1,146)
http://www.selleckchem.com/products/mk-801-maleate.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/07302014132D

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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
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M  END
>  <Mol_ID> (1,147)
1576

>  <Formula> (1,147)
C23H36N4O10S2

>  <MolWeight> (1,147)
592.68274

>  <Cat> (1,147)
S4007

>  <Name> (1,147)
Pentamidine isethionate

>  <Synonyms> (1,147)
N/A

>  <Target> (1,147)
Others

>  <Form> (1,147)
Free Base

>  <CAS> (1,147)
140-64-7

>  <URL> (1,147)
http://www.selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/07302014132D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,148)
1577

>  <Formula> (1,148)
C17H18N3NaO3S

>  <MolWeight> (1,148)
367.39789

>  <Cat> (1,148)
S2233

>  <Name> (1,148)
Esomeprazole sodium

>  <Synonyms> (1,148)
N/A

>  <Target> (1,148)
ATPase

>  <Form> (1,148)
Sodium salt

>  <CAS> (1,148)
161796-78-7

>  <URL> (1,148)
http://www.selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/07302014132D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8016    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,149)
1578

>  <Formula> (1,149)
C34H36MgN6O6S2

>  <MolWeight> (1,149)
713.12124

>  <Cat> (1,149)
S1743

>  <Name> (1,149)
NEXIUM (esomeprazole magnesium)

>  <Synonyms> (1,149)
N/A

>  <Target> (1,149)
Proton Pump

>  <Form> (1,149)
Magnesium salt

>  <CAS> (1,149)
161973-10-0

>  <URL> (1,149)
http://www.selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
Furazolidone.cdx
csChFnd80/07302014132D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,150)
1580

>  <Formula> (1,150)
C8H7N3O5

>  <MolWeight> (1,150)
225.15828

>  <Cat> (1,150)
S4528

>  <Name> (1,150)
Furazolidone

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
Antifection

>  <Form> (1,150)
Free Base

>  <CAS> (1,150)
67-45-8

>  <URL> (1,150)
http://www.selleckchem.com/products/furazolidone.html

$$$$
Iopamidol.cdx
csChFnd80/07302014132D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0623    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    8.4001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7999    0.0000 N   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
    9.6997    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6997    2.7999    0.0000 O   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    9.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    9.1001    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
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  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
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,151)
1584

>  <Formula> (1,151)
C17H22I3N3O8

>  <MolWeight> (1,151)
777.08529

>  <Cat> (1,151)
S4532

>  <Name> (1,151)
Iopamidol

>  <Synonyms> (1,151)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast

>  <Target> (1,151)
Others

>  <Form> (1,151)
Free Base

>  <CAS> (1,151)
60166-93-0

>  <URL> (1,151)
http://www.selleckchem.com/products/iopamidol.html

$$$$
Nitrofurantoin.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    4.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    6.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    5.4267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5015    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    4.1448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,152)
1585

>  <Formula> (1,152)
C8H6N4O5

>  <MolWeight> (1,152)
238.15704

>  <Cat> (1,152)
S4536

>  <Name> (1,152)
Nitrofurantoin

>  <Synonyms> (1,152)
Macrodantin, Furadantine, Furadonine

>  <Target> (1,152)
Antifection

>  <Form> (1,152)
Free Base

>  <CAS> (1,152)
67-20-9

>  <URL> (1,152)
http://www.selleckchem.com/products/nitrofurantoin.html

$$$$
Acetylleucine.cdx
csChFnd80/07302014132D

 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> (1,153)
1587

>  <Formula> (1,153)
C8H15NO3

>  <MolWeight> (1,153)
173.2096

>  <Cat> (1,153)
S4514

>  <Name> (1,153)
Acetylleucine

>  <Synonyms> (1,153)
N-acetyl-L-leucine

>  <Target> (1,153)
Others

>  <Form> (1,153)
Free Base

>  <CAS> (1,153)
99-15-0

>  <URL> (1,153)
http://www.selleckchem.com/products/acetylleucine.html

$$$$
Bithionol.cdx
csChFnd80/07302014132D

 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> (1,154)
1590

>  <Formula> (1,154)
C12H6Cl4O2S

>  <MolWeight> (1,154)
356.05184

>  <Cat> (1,154)
S4552

>  <Name> (1,154)
Bithionol

>  <Synonyms> (1,154)
Actamer

>  <Target> (1,154)
cAMP

>  <Form> (1,154)
Free Base

>  <CAS> (1,154)
97-18-7

>  <URL> (1,154)
http://www.selleckchem.com/products/bithionol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/07302014132D

  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> (1,155)
1592

>  <Formula> (1,155)
CH7ClN4

>  <MolWeight> (1,155)
110.54608

>  <Cat> (1,155)
S4548

>  <Name> (1,155)
Aminoguanidine (hydrochloride)

>  <Synonyms> (1,155)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,155)
Others

>  <Form> (1,155)
hydrochloride

>  <CAS> (1,155)
1937-19-5

>  <URL> (1,155)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/07302014132D

 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> (1,156)
1593

>  <Formula> (1,156)
C16H29N3O8

>  <MolWeight> (1,156)
391.41676

>  <Cat> (1,156)
S4564

>  <Name> (1,156)
Diethylcarbamazine (citrate)

>  <Synonyms> (1,156)
N/A

>  <Target> (1,156)
Antifection

>  <Form> (1,156)
Free Base

>  <CAS> (1,156)
1642-54-2

>  <URL> (1,156)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/07302014132D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0702    3.6253    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7702    4.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    4.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    7.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    7.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    5.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    6.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    0.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,157)
1595

>  <Formula> (1,157)
C20H32ClNO

>  <MolWeight> (1,157)
337.92718

>  <Cat> (1,157)
S4542

>  <Name> (1,157)
Trihexyphenidyl hydrochloride

>  <Synonyms> (1,157)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,157)
AChR

>  <Form> (1,157)
hydrochloride

>  <CAS> (1,157)
52-49-3

>  <URL> (1,157)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/07302014132D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    8.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    9.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,158)
1596

>  <Formula> (1,158)
C14H24Cl2N2O3

>  <MolWeight> (1,158)
339.25796

>  <Cat> (1,158)
S4543

>  <Name> (1,158)
Trimetazidine dihydrochloride

>  <Synonyms> (1,158)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,158)
Others

>  <Form> (1,158)
Dihydrochloride

>  <CAS> (1,158)
13171-25-0

>  <URL> (1,158)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/07302014132D

 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> (1,159)
1597

>  <Formula> (1,159)
C16H14F2N3NaO4S

>  <MolWeight> (1,159)
405.3516364

>  <Cat> (1,159)
S4538

>  <Name> (1,159)
Pantoprazole sodium

>  <Synonyms> (1,159)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,159)
Proton Pump

>  <Form> (1,159)
Free Base

>  <CAS> (1,159)
138786-67-1

>  <URL> (1,159)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/07302014132D

 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> (1,160)
1598

>  <Formula> (1,160)
C7H6O3

>  <MolWeight> (1,160)
138.12074

>  <Cat> (1,160)
S4539

>  <Name> (1,160)
Salicylic acid

>  <Synonyms> (1,160)
2-Hydroxybenzoic acid

>  <Target> (1,160)
COX

>  <Form> (1,160)
Free Base

>  <CAS> (1,160)
69-72-7

>  <URL> (1,160)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/07302014132D

 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> (1,161)
1599

>  <Formula> (1,161)
C16H18ClN3S

>  <MolWeight> (1,161)
319.85222

>  <Cat> (1,161)
S4535

>  <Name> (1,161)
Methylene Blue

>  <Synonyms> (1,161)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,161)
Others

>  <Form> (1,161)
Free Base

>  <CAS> (1,161)
61-73-4

>  <URL> (1,161)
http://www.selleckchem.com/products/methylene-blue.html

$$$$

csChFnd80/07302014132D

 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> (1,162)
1603

>  <Formula> (1,162)
C22H28Cl2F3N3OS

>  <MolWeight> (1,162)
510.4434296

>  <Cat> (1,162)
S4569

>  <Name> (1,162)
Fluphenazine (dihydrochloride)

>  <Synonyms> (1,162)
Prolixin

>  <Target> (1,162)
Dopamine Receptor

>  <Form> (1,162)
dihydrochloride

>  <CAS> (1,162)
146-56-5

>  <URL> (1,162)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/07302014132D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,163)
1610

>  <Formula> (1,163)
C10H16O

>  <MolWeight> (1,163)
152.23344

>  <Cat> (1,163)
S4516

>  <Name> (1,163)
(+)-Camphor

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
TRPV

>  <Form> (1,163)
Free Base

>  <CAS> (1,163)
464-49-3

>  <URL> (1,163)
http://www.selleckchem.com/products/camphor.html

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/07302014132D

 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
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    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
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 20 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,164)
1612

>  <Formula> (1,164)
C23H29ClO4

>  <MolWeight> (1,164)
404.92696

>  <Cat> (1,164)
S4593

>  <Name> (1,164)
Chlormadinone acetate

>  <Synonyms> (1,164)
Gestafortin

>  <Target> (1,164)
Estrogen/progestogen

>  <Form> (1,164)
Free Base

>  <CAS> (1,164)
302-22-7

>  <URL> (1,164)
http://www.selleckchem.com/products/chlormadinone-acetate.html

$$$$
Urethane.cdx
csChFnd80/07302014132D

  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
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    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,165)
1615

>  <Formula> (1,165)
C3H7NO2

>  <MolWeight> (1,165)
89.09318

>  <Cat> (1,165)
S4544

>  <Name> (1,165)
Urethane

>  <Synonyms> (1,165)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,165)
Others

>  <Form> (1,165)
Free Base

>  <CAS> (1,165)
51-79-6

>  <URL> (1,165)
http://www.selleckchem.com/products/urethane.html

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/07302014132D

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    3.6379   10.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  1  6  1  0  0  0  0
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 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
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 32 33  1  0  0  0  0
 39 40  1  0  0  0  0
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 39 44  2  0  0  0  0
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 28 30  1  0  0  0  0
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 12 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,166)
1616

>  <Formula> (1,166)
C36H42ClN3O6

>  <MolWeight> (1,166)
648.18818

>  <Cat> (1,166)
S4597

>  <Name> (1,166)
Lercanidipine (hydrochloride)

>  <Synonyms> (1,166)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (1,166)
Calcium Channel

>  <Form> (1,166)
hydrochloride

>  <CAS> (1,166)
132866-11-6

>  <URL> (1,166)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

$$$$
S4596 Cefixime.cdx
csChFnd80/07302014132D

 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
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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,167)
1617

>  <Formula> (1,167)
C16H15N5O7S2

>  <MolWeight> (1,167)
453.4496

>  <Cat> (1,167)
S4596

>  <Name> (1,167)
Cefixime

>  <Synonyms> (1,167)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,167)
Antifection

>  <Form> (1,167)
Free Base

>  <CAS> (1,167)
79350-37-1

>  <URL> (1,167)
http://www.selleckchem.com/products/cefixime.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/07302014132D

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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
 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> (1,168)
1618

>  <Formula> (1,168)
C14H13N8NaO4S3

>  <MolWeight> (1,168)
476.48899

>  <Cat> (1,168)
S4595

>  <Name> (1,168)
Cefazolin Sodium

>  <Synonyms> (1,168)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,168)
Antifection

>  <Form> (1,168)
Sodium Salt

>  <CAS> (1,168)
27164-46-1

>  <URL> (1,168)
http://www.selleckchem.com/products/cefazolin-sodium.html

$$$$
S4583 Butamben.cdx
csChFnd80/07302014132D

 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> (1,169)
1624

>  <Formula> (1,169)
C11H15NO2

>  <MolWeight> (1,169)
193.2423

>  <Cat> (1,169)
S4583

>  <Name> (1,169)
Butamben

>  <Synonyms> (1,169)
Butyl 4-aminobenzoate

>  <Target> (1,169)
Others

>  <Form> (1,169)
Free Base

>  <CAS> (1,169)
94-25-7

>  <URL> (1,169)
http://www.selleckchem.com/products/butamben.html

$$$$
S4580 Hydroquinone.cdx
csChFnd80/07302014132D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2042    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,170)
1625

>  <Formula> (1,170)
C6H6O2

>  <MolWeight> (1,170)
110.11064

>  <Cat> (1,170)
S4580

>  <Name> (1,170)
Hydroquinone

>  <Synonyms> (1,170)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (1,170)
ROS

>  <Form> (1,170)
Free Base

>  <CAS> (1,170)
123-31-9

>  <URL> (1,170)
http://www.selleckchem.com/products/hydroquinone.html

$$$$
Cefuroxime sodium.cdx
csChFnd80/07302014132D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.2743    6.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    6.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    3.9651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6742    4.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6738    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    8.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    8.8543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6713    7.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    3.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6464    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4491    2.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3611    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2627    4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6230    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    6.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    6.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    8.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    8.8879    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6472    3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  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 13  1  1  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  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  2  0  0  0  0
 16 21  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
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  6 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,171)
1627

>  <Formula> (1,171)
C16H15N4NaO8S

>  <MolWeight> (1,171)
446.36707

>  <Cat> (1,171)
S4620

>  <Name> (1,171)
Cefuroxime sodium

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Antifection

>  <Form> (1,171)
Sodium Salt

>  <CAS> (1,171)
56238-63-2

>  <URL> (1,171)
http://www.selleckchem.com/products/cefuroxime-sodium.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/07302014132D

 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> (1,172)
1628

>  <Formula> (1,172)
C20H27ClN2O4

>  <MolWeight> (1,172)
394.89238

>  <Cat> (1,172)
S4619

>  <Name> (1,172)
Itopride hydrochloride

>  <Synonyms> (1,172)
Ganaton, HSR803

>  <Target> (1,172)
AChR

>  <Form> (1,172)
hydrochloride

>  <CAS> (1,172)
122892-31-3

>  <URL> (1,172)
http://www.selleckchem.com/products/itopride-hydrochloride.html

$$$$

csChFnd80/07302014132D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,173)
1630

>  <Formula> (1,173)
C20H28Cl3N3O3

>  <MolWeight> (1,173)
464.81362

>  <Cat> (1,173)
S4589

>  <Name> (1,173)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
Transferase,Histone

>  <Form> (1,173)
dihydrochloride dihydrate

>  <CAS> (1,173)
6398-98-7

>  <URL> (1,173)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/07302014132D

 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
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    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
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    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> (1,174)
1631

>  <Formula> (1,174)
C19H21N3O

>  <MolWeight> (1,174)
307.38954

>  <Cat> (1,174)
S4625

>  <Name> (1,174)
Alcaftadine

>  <Synonyms> (1,174)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (1,174)
Histamine Receptor

>  <Form> (1,174)
Free Base

>  <CAS> (1,174)
147084-10-4

>  <URL> (1,174)
http://www.selleckchem.com/products/alcaftadine.html

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/07302014132D

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.8674    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    5.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583    3.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574    5.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676    4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    1.8081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377    5.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    7.3408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5775    3.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    4.9134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    5.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    4.8205    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  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 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 17  1  0  0  0  0
  3 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,175)
1632

>  <Formula> (1,175)
C13H6Cl6O2

>  <MolWeight> (1,175)
406.90354

>  <Cat> (1,175)
S4632

>  <Name> (1,175)
Hexachlorophene

>  <Synonyms> (1,175)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (1,175)
Potassium Channel

>  <Form> (1,175)
Free Base

>  <CAS> (1,175)
70-30-4

>  <URL> (1,175)
http://www.selleckchem.com/products/hexachlorophene.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/07302014132D

 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> (1,176)
1633

>  <Formula> (1,176)
C8H7ClN2O2S

>  <MolWeight> (1,176)
230.67138

>  <Cat> (1,176)
S4630

>  <Name> (1,176)
Diazoxide

>  <Synonyms> (1,176)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,176)
Potassium Channel

>  <Form> (1,176)
Free Base

>  <CAS> (1,176)
364-98-7

>  <URL> (1,176)
http://www.selleckchem.com/products/diazoxide.html

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/07302014132D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.1838    2.1437    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6200    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    2.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,177)
1636

>  <Formula> (1,177)
C7H11NO2

>  <MolWeight> (1,177)
141.16774

>  <Cat> (1,177)
S4626

>  <Name> (1,177)
Ethosuximide

>  <Synonyms> (1,177)
N/A

>  <Target> (1,177)
Calcium Channel

>  <Form> (1,177)
Free Base

>  <CAS> (1,177)
77-67-8

>  <URL> (1,177)
http://www.selleckchem.com/products/ethosuximide.html

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/07302014132D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6362    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    5.4602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0906    5.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    7.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    8.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    8.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    7.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    5.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    9.8597    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    8.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    3.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    5.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7659    3.6529    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  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  2  0  0  0  0
  1  7  1  0  0  0  0
 10 12  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
  2 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,178)
1637

>  <Formula> (1,178)
C17H20ClNO6S

>  <MolWeight> (1,178)
401.8618

>  <Cat> (1,178)
S4618

>  <Name> (1,178)
Fenoldopam (mesylate)

>  <Synonyms> (1,178)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (1,178)
Dopamine Receptor

>  <Form> (1,178)
mesylate

>  <CAS> (1,178)
67227-57-0

>  <URL> (1,178)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/07302014132D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6599    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    7.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    7.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252    8.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,179)
1638

>  <Formula> (1,179)
C18H28BrNO2

>  <MolWeight> (1,179)
370.32442

>  <Cat> (1,179)
S4617

>  <Name> (1,179)
Dextromethorphan (hydrobromide hydrate)

>  <Synonyms> (1,179)
Dextromethorphan hydrobromide monohydrate

>  <Target> (1,179)
AChR

>  <Form> (1,179)
hydrobromide

>  <CAS> (1,179)
6700-34-1

>  <URL> (1,179)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/07302014132D

 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> (1,180)
1639

>  <Formula> (1,180)
C25H27N3O2S

>  <MolWeight> (1,180)
433.56578

>  <Cat> (1,180)
S4639

>  <Name> (1,180)
Brexpiprazole

>  <Synonyms> (1,180)
OPC-34712, OPC 34712, OPC34712

>  <Target> (1,180)
Dopamine Receptor

>  <Form> (1,180)
Free Base

>  <CAS> (1,180)
913611-97-9

>  <URL> (1,180)
http://www.selleckchem.com/products/brexpiprazole.html

$$$$
S4640 Lesinurad.cdx
csChFnd80/07302014132D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,181)
1640

>  <Formula> (1,181)
C17H14BrN3O2S

>  <MolWeight> (1,181)
404.28096

>  <Cat> (1,181)
S4640

>  <Name> (1,181)
Lesinurad

>  <Synonyms> (1,181)
RDEA 594, RDEA-594, RDEA594

>  <Target> (1,181)
Others

>  <Form> (1,181)
Free Base

>  <CAS> (1,181)
878672-00-5

>  <URL> (1,181)
http://www.selleckchem.com/products/lesinurad.html

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/07302014132D

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A   23
?1.5H2O?
M  END
>  <Mol_ID> (1,182)
1641

>  <Formula> (1,182)
C21H22ClNR

>  <MolWeight> (1,182)
323.85908

>  <Cat> (1,182)
S4635

>  <Name> (1,182)
Cyproheptadine hydrochloride

>  <Synonyms> (1,182)
Periactin hydrochloride, Peritol

>  <Target> (1,182)
5-HT Receptor

>  <Form> (1,182)
Hydrochloride Sesquihydrate

>  <CAS> (1,182)
41354-29-4

>  <URL> (1,182)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,183)
1643

>  <Formula> (1,183)
C16H13N3O3

>  <MolWeight> (1,183)
295.29272

>  <Cat> (1,183)
S4610

>  <Name> (1,183)
Mebendazole

>  <Synonyms> (1,183)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,183)
Antifection

>  <Form> (1,183)
Free Base

>  <CAS> (1,183)
31431-39-7

>  <URL> (1,183)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/07302014132D

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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (1,184)
1644

>  <Formula> (1,184)
C18H20FN3O4R

>  <MolWeight> (1,184)
361.3675032

>  <Cat> (1,184)
S4604

>  <Name> (1,184)
Levofloxacin hydrate

>  <Synonyms> (1,184)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (1,184)
Topoisomerase

>  <Form> (1,184)
hydrate

>  <CAS> (1,184)
138199-71-0

>  <URL> (1,184)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/07302014132D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,185)
1645

>  <Formula> (1,185)
C7H6O5

>  <MolWeight> (1,185)
170.11954

>  <Cat> (1,185)
S4603

>  <Name> (1,185)
Gallic acid

>  <Synonyms> (1,185)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,185)
ROS

>  <Form> (1,185)
Free Base

>  <CAS> (1,185)
149-91-7

>  <URL> (1,185)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,186)
1646

>  <Formula> (1,186)
C13H8F2O3

>  <MolWeight> (1,186)
250.1976264

>  <Cat> (1,186)
S4609

>  <Name> (1,186)
Diflunisal

>  <Synonyms> (1,186)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,186)
COX

>  <Form> (1,186)
Free Base

>  <CAS> (1,186)
22494-42-4

>  <URL> (1,186)
http://www.selleckchem.com/products/diflunisal.html

$$$$
S4638 Desogestrel.cdx
csChFnd80/07302014132D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0611    4.1866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4034    4.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7964    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    2.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4034    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    5.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    6.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8415    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    4.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    2.1117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6219    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    1.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    1.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    3.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0738    5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
 10 14  2  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  1  0  0  0
 16 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
  3 26  1  6  0  0  0
 26 27  3  0  0  0  0
M  END
>  <Mol_ID> (1,187)
1647

>  <Formula> (1,187)
C22H30O

>  <MolWeight> (1,187)
310.473

>  <Cat> (1,187)
S4638

>  <Name> (1,187)
Desogestrel

>  <Synonyms> (1,187)
Cerazette, Desogen, Desogestrelum, Org-2969

>  <Target> (1,187)
Estrogen/progestogen Receptor

>  <Form> (1,187)
Free Base

>  <CAS> (1,187)
54024-22-5

>  <URL> (1,187)
http://www.selleckchem.com/products/desogestrel.html

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/07302014132D

 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
    0.8155    2.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    5.2065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    0.3965    6.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,188)
1648

>  <Formula> (1,188)
C6H9NO6

>  <MolWeight> (1,188)
191.13876

>  <Cat> (1,188)
S4633

>  <Name> (1,188)
Isosorbide Mononitrate

>  <Synonyms> (1,188)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (1,188)
Others

>  <Form> (1,188)
Free Base

>  <CAS> (1,188)
16051-77-7

>  <URL> (1,188)
http://www.selleckchem.com/products/isosorbide-mononitrate.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/07302014132D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    5.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328    8.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.8373    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9899    6.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    5.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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> (1,189)
1649

>  <Formula> (1,189)
C19H18N2O4S

>  <MolWeight> (1,189)
370.42222

>  <Cat> (1,189)
S4656

>  <Name> (1,189)
Parecoxib

>  <Synonyms> (1,189)
SC-69124, Valus-P, Vorth-P

>  <Target> (1,189)
COX

>  <Form> (1,189)
Free Base

>  <CAS> (1,189)
198470-84-7

>  <URL> (1,189)
http://www.selleckchem.com/products/parecoxib.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/07302014132D

 29 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    0.0281    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,190)
1652

>  <Formula> (1,190)
C20H37NaO7S

>  <MolWeight> (1,190)
444.55835

>  <Cat> (1,190)
S4588

>  <Name> (1,190)
Docusate Sodium

>  <Synonyms> (1,190)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,190)
Opioid Receptor

>  <Form> (1,190)
sodium salt

>  <CAS> (1,190)
577-11-7

>  <URL> (1,190)
http://www.selleckchem.com/products/docusate-sodium.html

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.9398    2.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2278    5.2265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1872    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    5.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    6.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    6.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    0.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    7.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624    4.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
 14  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  1  0  0  0  0
 11  4  2  0  0  0  0
 13  4  1  0  0  0  0
  5  9  1  1  0  0  0
  8  5  1  0  0  0  0
  7  6  2  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
 17  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 17 22  2  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,191)
1653

>  <Formula> (1,191)
C17H16N2O3

>  <MolWeight> (1,191)
296.32054

>  <Cat> (1,191)
S4657

>  <Name> (1,191)
Eslicarbazepine Acetate

>  <Synonyms> (1,191)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (1,191)
Others

>  <Form> (1,191)
Free Base

>  <CAS> (1,191)
236395-14-5

>  <URL> (1,191)
http://www.selleckchem.com/products/eslicarbazepine-acetate.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/07302014132D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,192)
1654

>  <Formula> (1,192)
C14H16N2

>  <MolWeight> (1,192)
212.29024

>  <Cat> (1,192)
S4650

>  <Name> (1,192)
Atipamezole

>  <Synonyms> (1,192)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (1,192)
Adrenergic Receptor

>  <Form> (1,192)
Free Base

>  <CAS> (1,192)
104054-27-5

>  <URL> (1,192)
http://www.selleckchem.com/products/atipamezole.html

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.5879    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    1.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    4.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  2  0  0  0  0
  9  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  6  2  0  0  0  0
 12  7  1  0  0  0  0
  8 10  1  0  0  0  0
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 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,193)
1655

>  <Formula> (1,193)
C14H17ClN2

>  <MolWeight> (1,193)
248.75118

>  <Cat> (1,193)
S4649

>  <Name> (1,193)
Atipamezole hydrochloride

>  <Synonyms> (1,193)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (1,193)
Adrenergic Receptor

>  <Form> (1,193)
hydrochloride

>  <CAS> (1,193)
104075-48-1

>  <URL> (1,193)
http://www.selleckchem.com/products/atipamezole-hydrochloride.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/07302014132D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871    2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4773    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  9 10  1  0  0  0  0
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 11 15  1  0  0  0  0
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 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,194)
1657

>  <Formula> (1,194)
C17H16FN6O6P

>  <MolWeight> (1,194)
450.3177042

>  <Cat> (1,194)
S4641

>  <Name> (1,194)
Tedizolid Phosphate

>  <Synonyms> (1,194)
TR-701FA

>  <Target> (1,194)
Antifection

>  <Form> (1,194)
Free Base

>  <CAS> (1,194)
856867-55-5

>  <URL> (1,194)
http://www.selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4634 SULFADIAZINE SODIUM.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  5 10  1  0  0  0  0
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 10 13  2  0  0  0  0
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 13 16  1  0  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,195)
1658

>  <Formula> (1,195)
C10H9N4NaO2S

>  <MolWeight> (1,195)
272.25883

>  <Cat> (1,195)
S4634

>  <Name> (1,195)
Sodium sulfadiazine

>  <Synonyms> (1,195)
Sulfadiazin-natrium

>  <Target> (1,195)
Antifection

>  <Form> (1,195)
Sodium salt

>  <CAS> (1,195)
547-32-0

>  <URL> (1,195)
http://www.selleckchem.com/products/sodium-sulfadiazine.html

$$$$
Triclosan.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 14 16  2  0  0  0  0
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M  END
>  <Mol_ID> (1,196)
1660

>  <Formula> (1,196)
C12H7Cl3O2

>  <MolWeight> (1,196)
289.54178

>  <Cat> (1,196)
S4541

>  <Name> (1,196)
Triclosan

>  <Synonyms> (1,196)
Irgasan, Cloxifenolum

>  <Target> (1,196)
Antifection

>  <Form> (1,196)
Free Base

>  <CAS> (1,196)
3380-34-5

>  <URL> (1,196)
http://www.selleckchem.com/products/triclosan.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/07302014132D

 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
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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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,197)
1662

>  <Formula> (1,197)
C9H16O4

>  <MolWeight> (1,197)
188.22094

>  <Cat> (1,197)
S4550

>  <Name> (1,197)
Azelaic acid

>  <Synonyms> (1,197)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,197)
Antifection

>  <Form> (1,197)
Free Base

>  <CAS> (1,197)
123-99-9

>  <URL> (1,197)
http://www.selleckchem.com/products/azelaic-acid.html

$$$$
S4679 Terazosin.cdx
csChFnd80/07302014132D

 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
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    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
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    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
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 10 13  1  0  0  0  0
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 12 15  1  0  0  0  0
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 14 18  1  0  0  0  0
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 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> (1,198)
1664

>  <Formula> (1,198)
C19H26ClN5O4

>  <MolWeight> (1,198)
423.89384

>  <Cat> (1,198)
S4679

>  <Name> (1,198)
Terazosin HCl 

>  <Synonyms> (1,198)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (1,198)
Adrenergic Receptor

>  <Form> (1,198)
hydrochloride

>  <CAS> (1,198)
63074-08-8

>  <URL> (1,198)
http://www.selleckchem.com/products/terazosin.html

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/07302014132D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.7188    4.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3847    4.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5081    3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7689    6.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1381    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7188    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0801    5.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0153    6.6206    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 21  1  0  0  0  0
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 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
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 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,199)
1665

>  <Formula> (1,199)
C27H40O4

>  <MolWeight> (1,199)
428.6041

>  <Cat> (1,199)
S4674

>  <Name> (1,199)
Hydroxyprogesterone caproate

>  <Synonyms> (1,199)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (1,199)
Estrogen/progestogen Receptor

>  <Form> (1,199)
Free Base

>  <CAS> (1,199)
630-56-8

>  <URL> (1,199)
http://www.selleckchem.com/products/hydroxyprogesterone-caproate.html

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/07302014132D

 38 40  0  0  0  0  0  0  0  0999 V2000
    5.5104    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8885    5.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905    4.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7346    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  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
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  6 12  1  0  0  0  0
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 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
1666

>  <Formula> (1,200)
C23H34N6O7S2

>  <MolWeight> (1,200)
570.68206

>  <Cat> (1,200)
S4683

>  <Name> (1,200)
Sildenafil Mesylate

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
PDE

>  <Form> (1,200)
Mesylate

>  <CAS> (1,200)
1308285-21-3

>  <URL> (1,200)
http://www.selleckchem.com/products/sildenafil-mesylate.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/07302014132D

 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
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    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
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    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.2731    0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  2  5  1  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
  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> (1,201)
1667

>  <Formula> (1,201)
C9H10Cl3N3O

>  <MolWeight> (1,201)
282.5542

>  <Cat> (1,201)
S4693

>  <Name> (1,201)
Guanfacine Hydrochloride

>  <Synonyms> (1,201)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (1,201)
5-HT Receptor

>  <Form> (1,201)
hydrochloride

>  <CAS> (1,201)
29110-48-3

>  <URL> (1,201)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

$$$$

csChFnd80/07302014132D

 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
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   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> (1,202)
1669

>  <Formula> (1,202)
C20H29N2NaO11S

>  <MolWeight> (1,202)
528.50583

>  <Cat> (1,202)
S4666

>  <Name> (1,202)
Sivelestat sodium tetrahydrate

>  <Synonyms> (1,202)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,202)
Serine Protease

>  <Form> (1,202)
Sodium salt tetrahydrate

>  <CAS> (1,202)
201677-61-4

>  <URL> (1,202)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4664 Molsidomine.cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.2567    1.9958    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.5789    2.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8477    3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713    4.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.3475    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.2258    3.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    1.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0527    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  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
  7  8  1  0  0  0  0
  9 12  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  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,203)
1670

>  <Formula> (1,203)
C9H14N4O4

>  <MolWeight> (1,203)
242.23186

>  <Cat> (1,203)
S4664

>  <Name> (1,203)
Molsidomine

>  <Synonyms> (1,203)
SIN-10, Corvaton, Morsydomine

>  <Target> (1,203)
Others

>  <Form> (1,203)
inner salt

>  <CAS> (1,203)
25717-80-0

>  <URL> (1,203)
http://www.selleckchem.com/products/molsidomine.html

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/07302014132D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    2.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237    2.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,204)
1671

>  <Formula> (1,204)
C20H26ClNO2S2

>  <MolWeight> (1,204)
412.00894

>  <Cat> (1,204)
S4661

>  <Name> (1,204)
Tiagabine hydrochloride

>  <Synonyms> (1,204)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,204)
GABA Receptor

>  <Form> (1,204)
hydrochloride

>  <CAS> (1,204)
145821-59-6

>  <URL> (1,204)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/07302014132D

 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> (1,205)
1672

>  <Formula> (1,205)
C19H28BrNO3

>  <MolWeight> (1,205)
398.33452

>  <Cat> (1,205)
S4660

>  <Name> (1,205)
Glycopyrrolate

>  <Synonyms> (1,205)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (1,205)
AChR

>  <Form> (1,205)
bromide

>  <CAS> (1,205)
596-51-0

>  <URL> (1,205)
http://www.selleckchem.com/products/glycopyrrolate.html

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/07302014132D

 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
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,206)
1673

>  <Formula> (1,206)
C20H26N2O2

>  <MolWeight> (1,206)
326.43264

>  <Cat> (1,206)
S4658

>  <Name> (1,206)
Hydroquinidine

>  <Synonyms> (1,206)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,206)
Others

>  <Form> (1,206)
Free Base

>  <CAS> (1,206)
1435-55-8

>  <URL> (1,206)
http://www.selleckchem.com/products/hydroquinidine.html

$$$$
S4655 Sulpiride.cdx
csChFnd80/07302014132D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8458    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    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 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,207)
1674

>  <Formula> (1,207)
C15H23N3O4S

>  <MolWeight> (1,207)
341.42582

>  <Cat> (1,207)
S4655

>  <Name> (1,207)
Sulpiride

>  <Synonyms> (1,207)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (1,207)
Dopamine Receptor

>  <Form> (1,207)
Free Base

>  <CAS> (1,207)
15676-16-1

>  <URL> (1,207)
http://www.selleckchem.com/products/sulpiride.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,208)
1675

>  <Formula> (1,208)
C18H15ClN2O2S

>  <MolWeight> (1,208)
358.8419

>  <Cat> (1,208)
S4651

>  <Name> (1,208)
Etoricoxib

>  <Synonyms> (1,208)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,208)
COX

>  <Form> (1,208)
Free  Base

>  <CAS> (1,208)
202409-33-4

>  <URL> (1,208)
http://www.selleckchem.com/products/etoricoxib.html

$$$$

csChFnd80/07302014132D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.3991    2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    3.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613    3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    5.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9683    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0563    2.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.3881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3633    3.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    5.7404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.5374    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7256    4.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6254    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1237    4.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446    5.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9777    2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    5.7408    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.4244    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
  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
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 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
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  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
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
A   25
?3.5H2O?
M  END
>  <Mol_ID> (1,209)
1676

>  <Formula> (1,209)
C14H9N4NaO5R

>  <MolWeight> (1,209)
336.23483

>  <Cat> (1,209)
S4648

>  <Name> (1,209)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (1,209)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,209)
Calcium Channel

>  <Form> (1,209)
Sodium salt hemiheptahydrate

>  <CAS> (1,209)
24868-20-0

>  <URL> (1,209)
http://www.selleckchem.com/products/dantrolene-sodium.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/07302014132D

 43 48  0  0  0  0  0  0  0  0999 V2000
    8.8953    4.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4669    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5254    3.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9594    5.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    6.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    2.7363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2092    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669    5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1899    4.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0539    6.5155    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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 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
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 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
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 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
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 24 31  1  0  0  0  0
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 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 18 41  1  6  0  0  0
 14 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (1,210)
1677

>  <Formula> (1,210)
C32H44O7

>  <MolWeight> (1,210)
540.68756

>  <Cat> (1,210)
S4646

>  <Name> (1,210)
Ciclesonide

>  <Synonyms> (1,210)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,210)
Others

>  <Form> (1,210)
Free Base

>  <CAS> (1,210)
126544-47-6

>  <URL> (1,210)
http://www.selleckchem.com/products/ciclesonide.html

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/07302014132D

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 10  1  1  0  0  0  0
 16  1  1  0  0  0  0
  2 10  1  0  0  0  0
  7  2  1  0  0  0  0
  5  2  2  0  0  0  0
  3  7  2  0  0  0  0
 12  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
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  5 15  1  0  0  0  0
  6  5  1  0  0  0  0
 11  8  1  0  0  0  0
 19  8  2  0  0  0  0
 18  9  2  0  0  0  0
 22  9  1  0  0  0  0
 13 11  1  0  0  0  0
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 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 20 17  2  0  0  0  0
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 21 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,211)
1678

>  <Formula> (1,211)
C20H21ClFNO3S

>  <MolWeight> (1,211)
409.9020432

>  <Cat> (1,211)
S4637

>  <Name> (1,211)
Prasugrel Hydrochloride

>  <Synonyms> (1,211)
Prasugrel HCl, LY 640315

>  <Target> (1,211)
P2 Receptor

>  <Form> (1,211)
hydrochloride

>  <CAS> (1,211)
389574-19-0

>  <URL> (1,211)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/07302014132D

 48 48  0  0  0  0  0  0  0  0999 V2000
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   13.6746    5.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,212)
1679

>  <Formula> (1,212)
C22H34N6O16S4

>  <MolWeight> (1,212)
766.79596

>  <Cat> (1,212)
S4515

>  <Name> (1,212)
Ademetionine disulfate tosylate 

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
Others

>  <Form> (1,212)
Disulfate tosylate

>  <CAS> (1,212)
97540-22-2

>  <URL> (1,212)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,213)
1680

>  <Formula> (1,213)
C15H18O3

>  <MolWeight> (1,213)
246.30162

>  <Cat> (1,213)
S4682

>  <Name> (1,213)
Loxoprofen

>  <Synonyms> (1,213)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,213)
COX

>  <Form> (1,213)
Free Base

>  <CAS> (1,213)
68767-14-6

>  <URL> (1,213)
http://www.selleckchem.com/products/loxoprofen.html

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/07302014132D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  1  0  0  0
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  6 12  1  0  0  0  0
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  6 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,214)
1683

>  <Formula> (1,214)
C31H47NaO6

>  <MolWeight> (1,214)
538.69105

>  <Cat> (1,214)
S4663

>  <Name> (1,214)
Fusidate Sodium

>  <Synonyms> (1,214)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (1,214)
Antifection

>  <Form> (1,214)
sodium salt

>  <CAS> (1,214)
751-94-0

>  <URL> (1,214)
http://www.selleckchem.com/products/fusidate-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/07302014132D

 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> (1,215)
1684

>  <Formula> (1,215)
C9H5ClINO

>  <MolWeight> (1,215)
305.49957

>  <Cat> (1,215)
S4601

>  <Name> (1,215)
Clioquinol

>  <Synonyms> (1,215)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (1,215)
Antifection

>  <Form> (1,215)
Free Base

>  <CAS> (1,215)
130-26-7

>  <URL> (1,215)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/07302014132D

 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
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,216)
1685

>  <Formula> (1,216)
C14H9ClF3NO2

>  <MolWeight> (1,216)
315.6749696

>  <Cat> (1,216)
S4685

>  <Name> (1,216)
Efavirenz

>  <Synonyms> (1,216)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,216)
Reverse Transcriptase

>  <Form> (1,216)
Free Base

>  <CAS> (1,216)
154598-52-4

>  <URL> (1,216)
http://www.selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/07302014132D

 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> (1,217)
1686

>  <Formula> (1,217)
C20H23ClN2O5

>  <MolWeight> (1,217)
406.86002

>  <Cat> (1,217)
S4696

>  <Name> (1,217)
arbinoxaMine Maleate

>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
Histamine Receptor

>  <Form> (1,217)
maleate

>  <CAS> (1,217)
3505-38-2

>  <URL> (1,217)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/07302014132D

 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> (1,218)
1687

>  <Formula> (1,218)
C9H12ClNO2

>  <MolWeight> (1,218)
201.65008

>  <Cat> (1,218)
S4669

>  <Name> (1,218)
Benzocaine hydrochloride

>  <Synonyms> (1,218)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,218)
Sodium Channel

>  <Form> (1,218)
hydrochloride

>  <CAS> (1,218)
23239-88-5

>  <URL> (1,218)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4668 Procaine.cdx
csChFnd80/07302014132D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    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
    6.0621    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,219)
1688

>  <Formula> (1,219)
C13H20N2O2

>  <MolWeight> (1,219)
236.3101

>  <Cat> (1,219)
S4668

>  <Name> (1,219)
Procaine

>  <Synonyms> (1,219)
Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

>  <Target> (1,219)
Sodium Channel

>  <Form> (1,219)
Free Base

>  <CAS> (1,219)
59-46-1

>  <URL> (1,219)
http://www.selleckchem.com/products/procaine.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/07302014132D

 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> (1,220)
1689

>  <Formula> (1,220)
C14H23ClN2O

>  <MolWeight> (1,220)
270.79822

>  <Cat> (1,220)
S4667

>  <Name> (1,220)
Lidocaine hydrochloride

>  <Synonyms> (1,220)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,220)
Others

>  <Form> (1,220)
hydrochloride

>  <CAS> (1,220)
73-78-9

>  <URL> (1,220)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/07302014132D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    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  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
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,221)
1690

>  <Formula> (1,221)
C19H27NO3

>  <MolWeight> (1,221)
317.42258

>  <Cat> (1,221)
S1789

>  <Name> (1,221)
Tetrabenazine (Nitoman, Xenazine)

>  <Synonyms> (1,221)
N/A

>  <Target> (1,221)
5-alpha Reductase

>  <Form> (1,221)
Free Base

>  <CAS> (1,221)
58-46-8

>  <URL> (1,221)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/07302014132D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5517    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1904    7.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 20 27  1  6  0  0  0
  1 28  1  6  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,222)
1691

>  <Formula> (1,222)
C24H40O4

>  <MolWeight> (1,222)
392.572

>  <Cat> (1,222)
S4689

>  <Name> (1,222)
Deoxycholic acid

>  <Synonyms> (1,222)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (1,222)
Others

>  <Form> (1,222)
Free Base

>  <CAS> (1,222)
83-44-3

>  <URL> (1,222)
http://www.selleckchem.com/products/deoxycholic-acid.html

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/07302014132D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    8.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    4.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    2.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    3.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3229    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (1,223)
1693

>  <Formula> (1,223)
C22H30N6ORS

>  <MolWeight> (1,223)
426.5782

>  <Cat> (1,223)
S4636

>  <Name> (1,223)
Teneligliptin hydrobromide

>  <Synonyms> (1,223)
Teneligliptin hydrobromide anhydrous

>  <Target> (1,223)
DPP-4

>  <Form> (1,223)
hydrobromide

>  <CAS> (1,223)
906093-29-6

>  <URL> (1,223)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

$$$$
Atazanavir.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,224)
1694

>  <Formula> (1,224)
C38H52N6O7

>  <MolWeight> (1,224)
704.85548

>  <Cat> (1,224)
S4662

>  <Name> (1,224)
Atazanavir

>  <Synonyms> (1,224)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,224)
HIV Protease

>  <Form> (1,224)
Free Base

>  <CAS> (1,224)
198904-31-3

>  <URL> (1,224)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,225)
1695

>  <Formula> (1,225)
C32H43N5O4

>  <MolWeight> (1,225)
561.71492

>  <Cat> (1,225)
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>  <Name> (1,225)
AT-406

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
IAP

>  <Form> (1,225)
Free Base

>  <CAS> (1,225)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (1,225)
http://www.selleckchem.com/products/at-406.html

$$$$
Tazobactam.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,226)
1696

>  <Formula> (1,226)
C10H12N4O5S

>  <MolWeight> (1,226)
300.29108

>  <Cat> (1,226)
S3077

>  <Name> (1,226)
Tazobactam

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
Antifection

>  <Form> (1,226)
Free Base

>  <CAS> (1,226)
89786-04-9, 89785-84-2 (sodium salt)

>  <URL> (1,226)
http://www.selleckchem.com/products/tazobactam.html

$$$$
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csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,227)
1697

>  <Formula> (1,227)
C22H28O2

>  <MolWeight> (1,227)
324.45652

>  <Cat> (1,227)
S4673

>  <Name> (1,227)
Etonogestrel

>  <Synonyms> (1,227)
Implanon, Nexplanon, 3-Oxodesogestrel, 3-keto-Desogestrel

>  <Target> (1,227)
Estrogen/progestogen Receptor

>  <Form> (1,227)
Free Base

>  <CAS> (1,227)
54048-10-1

>  <URL> (1,227)
http://www.selleckchem.com/products/etonogestrel.html

$$$$
S4686 Escin.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,228)
1698

>  <Formula> (1,228)
C55H86O24

>  <MolWeight> (1,228)
1131.25694

>  <Cat> (1,228)
S4690

>  <Name> (1,228)
Escin

>  <Synonyms> (1,228)
Aescin

>  <Target> (1,228)
Immunology & Inflammation related

>  <Form> (1,228)
Free Base

>  <CAS> (1,228)
6805-41-0

>  <URL> (1,228)
http://www.selleckchem.com/products/escin.html

$$$$
TH-302.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,229)
1699

>  <Formula> (1,229)
C9H16Br2N5O4P

>  <MolWeight> (1,229)
449.036201

>  <Cat> (1,229)
S2757

>  <Name> (1,229)
TH-302

>  <Synonyms> (1,229)
N/A

>  <Target> (1,229)
P450

>  <Form> (1,229)
free base

>  <CAS> (1,229)
918633-87-1

>  <URL> (1,229)
http://www.selleckchem.com/products/th-302.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/07302014132D

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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  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  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
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,230)
1700

>  <Formula> (1,230)
C26H28N2

>  <MolWeight> (1,230)
368.51392

>  <Cat> (1,230)
S4727

>  <Name> (1,230)
Cinnarizine

>  <Synonyms> (1,230)
Stugeron|Dimitronal|Stutgin|Cinarizine

>  <Target> (1,230)
Calcium Channel

>  <Form> (1,230)
Free Base

>  <CAS> (1,230)
298-57-7

>  <URL> (1,230)
http://www.selleckchem.com/products/cinnarizine.html

$$$$
S4711 Esculetin.cdx
csChFnd80/07302014132D

 13 14  0  0  0  0  0  0  0  0999 V2000
    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    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
    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
    1.2124    0.7000    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    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
    0.0000    0.0000    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
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,231)
1702

>  <Formula> (1,231)
C9H6O4

>  <MolWeight> (1,231)
178.14154

>  <Cat> (1,231)
S4711

>  <Name> (1,231)
Esculetin

>  <Synonyms> (1,231)
Cichorigenin|Aesculetin

>  <Target> (1,231)
Others

>  <Form> (1,231)
Free Base

>  <CAS> (1,231)
305-01-1

>  <URL> (1,231)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/07302014132D

 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> (1,232)
1703

>  <Formula> (1,232)
C10H7NO3

>  <MolWeight> (1,232)
189.16748

>  <Cat> (1,232)
S4719

>  <Name> (1,232)
Kynurenic acid

>  <Synonyms> (1,232)
Quinurenic acid|Kynurenate

>  <Target> (1,232)
Others

>  <Form> (1,232)
Free Base

>  <CAS> (1,232)
492-27-3

>  <URL> (1,232)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/07302014132D

 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> (1,233)
1704

>  <Formula> (1,233)
C17H14N2

>  <MolWeight> (1,233)
246.30646

>  <Cat> (1,233)
S4728

>  <Name> (1,233)
3,3'-Diindolylmethane

>  <Synonyms> (1,233)
DIM

>  <Target> (1,233)
Others

>  <Form> (1,233)
Free Base

>  <CAS> (1,233)
24962

>  <URL> (1,233)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4715 Benzamide.cdx
csChFnd80/07302014132D

  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> (1,234)
1706

>  <Formula> (1,234)
C7H7NO

>  <MolWeight> (1,234)
121.13658

>  <Cat> (1,234)
S4715

>  <Name> (1,234)
Benzamide

>  <Synonyms> (1,234)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (1,234)
Others

>  <Form> (1,234)
Free Base

>  <CAS> (1,234)
55-21-0

>  <URL> (1,234)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/07302014132D

 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> (1,235)
1707

>  <Formula> (1,235)
C18H37NO2

>  <MolWeight> (1,235)
299.49188

>  <Cat> (1,235)
S4708

>  <Name> (1,235)
Palmitoylethanolamide

>  <Synonyms> (1,235)
Palmidrol|N-palmitoylethanolamine

>  <Target> (1,235)
PPAR

>  <Form> (1,235)
Free Base

>  <CAS> (1,235)
544-31-0

>  <URL> (1,235)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/07302014132D

 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> (1,236)
1709

>  <Formula> (1,236)
C10H20O

>  <MolWeight> (1,236)
156.2652

>  <Cat> (1,236)
S4714

>  <Name> (1,236)
(-)-Menthol

>  <Synonyms> (1,236)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (1,236)
Others

>  <Form> (1,236)
Free Base

>  <CAS> (1,236)
2216-51-5

>  <URL> (1,236)
http://www.selleckchem.com/products/-menthol.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/07302014132D

 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> (1,237)
1712

>  <Formula> (1,237)
C6H7NO2S

>  <MolWeight> (1,237)
157.19028

>  <Cat> (1,237)
S4725

>  <Name> (1,237)
Benzenesulfonamide

>  <Synonyms> (1,237)
N/A

>  <Target> (1,237)
Carbonic Anhydrase

>  <Form> (1,237)
Free Base

>  <CAS> (1,237)
36070

>  <URL> (1,237)
http://www.selleckchem.com/products/benzenesulfonamide.html

$$$$
Pantoprazole.cdx
csChFnd80/07302014132D

 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
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 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> (1,238)
1713

>  <Formula> (1,238)
C16H15F2N3O4S

>  <MolWeight> (1,238)
383.3698064

>  <Cat> (1,238)
S2105

>  <Name> (1,238)
Pantoprazole (Protonix)

>  <Synonyms> (1,238)
N/A

>  <Target> (1,238)
Proton Pump

>  <Form> (1,238)
Free Base

>  <CAS> (1,238)
102625-70-7

>  <URL> (1,238)
http://www.selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/07302014132D

 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> (1,239)
1714

>  <Formula> (1,239)
C6H12O5

>  <MolWeight> (1,239)
164.15648

>  <Cat> (1,239)
S4701

>  <Name> (1,239)
2-Deoxy-D-glucose

>  <Synonyms> (1,239)
2-deoxyglucose, NSC 15193

>  <Target> (1,239)
Others

>  <Form> (1,239)
Free Base

>  <CAS> (1,239)
154-17-6

>  <URL> (1,239)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/07302014132D

 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> (1,240)
1716

>  <Formula> (1,240)
C15H14O6

>  <MolWeight> (1,240)
290.26806

>  <Cat> (1,240)
S4723

>  <Name> (1,240)
(-)Epicatechin

>  <Synonyms> (1,240)
L-Epicatechin, (-)-Epicatechol

>  <Target> (1,240)
Others

>  <Form> (1,240)
Free Base

>  <CAS> (1,240)
490-46-0

>  <URL> (1,240)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/07302014132D

 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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
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 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,241)
1717

>  <Formula> (1,241)
C21H26ClN3OS

>  <MolWeight> (1,241)
403.96864

>  <Cat> (1,241)
S4731

>  <Name> (1,241)
Perphenazine

>  <Synonyms> (1,241)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (1,241)
Dopamine Receptor

>  <Form> (1,241)
Free Base

>  <CAS> (1,241)
58-39-9

>  <URL> (1,241)
http://www.selleckchem.com/products/perphenazine.html

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/07302014132D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9805    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1899    7.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7734    7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7756    8.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1921    8.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,242)
1718

>  <Formula> (1,242)
C28H32ClN3O8S

>  <MolWeight> (1,242)
606.08698

>  <Cat> (1,242)
S4631

>  <Name> (1,242)
Prochlorperazine dimaleate salt

>  <Synonyms> (1,242)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (1,242)
Dopamine Receptor

>  <Form> (1,242)
dimaleate

>  <CAS> (1,242)
30718

>  <URL> (1,242)
http://www.selleckchem.com/products/prochlorperazine.html

$$$$
MK4827.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,243)
1720

>  <Formula> (1,243)
C19H20N4O

>  <MolWeight> (1,243)
320.3883

>  <Cat> (1,243)
S2741

>  <Name> (1,243)
MK-4827(Niraparib)

>  <Synonyms> (1,243)
N/A

>  <Target> (1,243)
PARP

>  <Form> (1,243)
Free Base

>  <CAS> (1,243)
1038915-60-4

>  <URL> (1,243)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4734 Retigabine 2HCl.cdx
csChFnd80/07302014132D

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   12.5294    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9543    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 20  1  0  0  0  0
  2  5  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,244)
1722

>  <Formula> (1,244)
C16H20Cl2FN3O2

>  <MolWeight> (1,244)
376.2533032

>  <Cat> (1,244)
S4734

>  <Name> (1,244)
Retigabine 2HCl

>  <Synonyms> (1,244)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid (2HCl), D-23129 2HCl

>  <Target> (1,244)
Potassium Channel

>  <Form> (1,244)
dihydrochloride

>  <CAS> (1,244)
150812-13-8

>  <URL> (1,244)
http://www.selleckchem.com/products/retigabine-2hcl.html

$$$$

csChFnd80/07302014132D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.2532    2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3105    1.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,245)
1723

>  <Formula> (1,245)
C20H30N4O2

>  <MolWeight> (1,245)
358.4778

>  <Cat> (1,245)
S1024

>  <Name> (1,245)
LTI-291

>  <Synonyms> (1,245)
N/A

>  <Target> (1,245)
Others

>  <Form> (1,245)
Free Base

>  <CAS> (1,245)
1919820-28-2

>  <URL> (1,245)
http://www.selleck.cn/products/lti-291.html

$$$$
S4733 Retigabine.cdx
csChFnd80/07302014132D

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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,246)
1724

>  <Formula> (1,246)
C16H18FN3O2

>  <MolWeight> (1,246)
303.3314232

>  <Cat> (1,246)
S4733

>  <Name> (1,246)
Retigabine

>  <Synonyms> (1,246)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid|D-23129

>  <Target> (1,246)
Potassium Channel

>  <Form> (1,246)
Free Base

>  <CAS> (1,246)
150812-12-7

>  <URL> (1,246)
http://www.selleckchem.com/products/retigabine.html

$$$$
S4737 Psoralen.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,247)
1730

>  <Formula> (1,247)
C11H6O3

>  <MolWeight> (1,247)
186.16354

>  <Cat> (1,247)
S4737

>  <Name> (1,247)
Psoralen

>  <Synonyms> (1,247)
psoralene, Ficusin, Furocoumarin

>  <Target> (1,247)
DNA/RNA Synthesis

>  <Form> (1,247)
Free Base

>  <CAS> (1,247)
66-97-7

>  <URL> (1,247)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,248)
1733

>  <Formula> (1,248)
C16H12O5

>  <MolWeight> (1,248)
284.26348

>  <Cat> (1,248)
S4743

>  <Name> (1,248)
Wogonin

>  <Synonyms> (1,248)
Vogonin

>  <Target> (1,248)
CDK

>  <Form> (1,248)
Free Base

>  <CAS> (1,248)
632-85-9

>  <URL> (1,248)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,249)
1734

>  <Formula> (1,249)
C8H11N2NaO4S

>  <MolWeight> (1,249)
254.23871

>  <Cat> (1,249)
S4750

>  <Name> (1,249)
Sulfacetamide Sodium salt hydrate

>  <Synonyms> (1,249)
N/A

>  <Target> (1,249)
Autophagy

>  <Form> (1,249)
sodium salt hyd

>  <CAS> (1,249)
6209-17-2

>  <URL> (1,249)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,250)
1737

>  <Formula> (1,250)
C21H30O4

>  <MolWeight> (1,250)
346.4605

>  <Cat> (1,250)
S4752

>  <Name> (1,250)
Corticosterone

>  <Synonyms> (1,250)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (1,250)
Glucocorticoid Receptor

>  <Form> (1,250)
Free Base

>  <CAS> (1,250)
50-22-6

>  <URL> (1,250)
http://www.selleckchem.com/products/corticosterone.html

$$$$
S4751 Cisapride.cdx
csChFnd80/07302014132D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,251)
1738

>  <Formula> (1,251)
C23H31ClFN3O5

>  <MolWeight> (1,251)
483.9607432

>  <Cat> (1,251)
S4751

>  <Name> (1,251)
Cisapride hydrate

>  <Synonyms> (1,251)
Propulsid, Alimix, Propulsin, Enteropride, Kinestase

>  <Target> (1,251)
5-HT Receptor

>  <Form> (1,251)
hydrate

>  <CAS> (1,251)
260779-88-2

>  <URL> (1,251)
http://www.selleckchem.com/products/cisapride.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,252)
1739

>  <Formula> (1,252)
C20H28ClN3O6

>  <MolWeight> (1,252)
441.90582

>  <Cat> (1,252)
S2109

>  <Name> (1,252)
Imidapril HCl

>  <Synonyms> (1,252)
N/A

>  <Target> (1,252)
RAAS

>  <Form> (1,252)
Hydrochloride

>  <CAS> (1,252)
89396-94-1

>  <URL> (1,252)
http://www.selleckchem.com/products/imidapril-tanatril.html

$$$$
S4678 Povidone iodine.cdx
csChFnd80/07302014132D

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A   11
n
A   12
xI2
M  END
>  <Mol_ID> (1,253)
1740

>  <Formula> (1,253)
C8H15NOR2

>  <MolWeight> (1,253)
141.2108

>  <Cat> (1,253)
S4678

>  <Name> (1,253)
Povidone iodine

>  <Synonyms> (1,253)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (1,253)
Antifection

>  <Form> (1,253)
iodine

>  <CAS> (1,253)
25655-41-8

>  <URL> (1,253)
http://www.selleckchem.com/products/povidone-iodine.html

$$$$
S1499 Cefaclor.cdx
csChFnd80/07302014132D

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    8.7728    4.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,254)
1742

>  <Formula> (1,254)
C15H16ClN3O5S

>  <MolWeight> (1,254)
385.82264

>  <Cat> (1,254)
S1499

>  <Name> (1,254)
Cefaclor

>  <Synonyms> (1,254)
Cefachlor, Cefaclorum

>  <Target> (1,254)
Antifection

>  <Form> (1,254)
monohydrate

>  <CAS> (1,254)
70356-03-5

>  <URL> (1,254)
http://www.selleckchem.com/products/Cefaclor-(Ceclor).html

$$$$
Stavudine.cdx
csChFnd80/07302014132D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,255)
1744

>  <Formula> (1,255)
C10H12N2O4

>  <MolWeight> (1,255)
224.21328

>  <Cat> (1,255)
S1398

>  <Name> (1,255)
Stavudine

>  <Synonyms> (1,255)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (1,255)
Reverse Transcriptase

>  <Form> (1,255)
free base

>  <CAS> (1,255)
3056-17-5

>  <URL> (1,255)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/07302014132D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,256)
1745

>  <Formula> (1,256)
C30H31F3N8O

>  <MolWeight> (1,256)
576.6153496

>  <Cat> (1,256)
S1369

>  <Name> (1,256)
Bafetinib (INNO-406)

>  <Synonyms> (1,256)
NS-187

>  <Target> (1,256)
Abl,Lyn

>  <Form> (1,256)
Free Base

>  <CAS> (1,256)
859212-16-1

>  <URL> (1,256)
http://www.selleckchem.com/products/Bafetinib.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/07302014132D

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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 18 31  1  1  0  0  0
 17 32  1  1  0  0  0
 12 33  1  6  0  0  0
 24 34  2  0  0  0  0
 24 35  1  0  0  0  0
 28 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,257)
1746

>  <Formula> (1,257)
C29H36O6

>  <MolWeight> (1,257)
480.59254

>  <Cat> (1,257)
S3608

>  <Name> (1,257)
Demethylzeylasteral (T-96)

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
UGT1A6,UGT2B7

>  <Form> (1,257)
free base

>  <CAS> (1,257)
107316-88-1

>  <URL> (1,257)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S4757 Dihydrotestosterone.cdx
csChFnd80/07302014132D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0595    2.8168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    3.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2607    3.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0595    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    2.8168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    4.9075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5950    3.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    1.4065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
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  4  9  1  0  0  0  0
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  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  6  0  0  0
 11 17  1  0  0  0  0
 14 18  1  1  0  0  0
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 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,258)
1747

>  <Formula> (1,258)
C19H30O2

>  <MolWeight> (1,258)
290.4403

>  <Cat> (1,258)
S4757

>  <Name> (1,258)
Dihydrotestosterone (DHT)

>  <Synonyms> (1,258)
androstanolone, stanolone, 5¦Á-DHT

>  <Target> (1,258)
androgen receptor

>  <Form> (1,258)
free base

>  <CAS> (1,258)
521-18-6

>  <URL> (1,258)
http://www.selleckchem.com/products/dihydrotestosterone.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/07302014132D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5549    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
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  6 10  1  0  0  0  0
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  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
1749

>  <Formula> (1,259)
C18H16O8

>  <MolWeight> (1,259)
360.31484

>  <Cat> (1,259)
S3612

>  <Name> (1,259)
Rosmarinic acid

>  <Synonyms> (1,259)
Rosemary acid

>  <Target> (1,259)
IKK ¦Â

>  <Form> (1,259)
free base

>  <CAS> (1,259)
20283-92-5

>  <URL> (1,259)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3605 Borneol.cdx
csChFnd80/07302014132D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6382    1.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7767    3.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    1.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9219    4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    3.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,260)
1751

>  <Formula> (1,260)
C10H18O

>  <MolWeight> (1,260)
154.24932

>  <Cat> (1,260)
S3605

>  <Name> (1,260)
Borneol

>  <Synonyms> (1,260)
N/A

>  <Target> (1,260)
TRPM8

>  <Form> (1,260)
free base

>  <CAS> (1,260)
507-70-0

>  <URL> (1,260)
http://www.selleckchem.com/products/borneol.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/07302014132D

  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> (1,261)
1754

>  <Formula> (1,261)
C6H7NO2

>  <MolWeight> (1,261)
125.12528

>  <Cat> (1,261)
S3692

>  <Name> (1,261)
N-Ethylmaleimide (NEM)

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
cysteine peptidases

>  <Form> (1,261)
free base

>  <CAS> (1,261)
128-53-0

>  <URL> (1,261)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/07302014132D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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  4  7  1  0  0  0  0
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  5 10  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,262)
1756

>  <Formula> (1,262)
C7H11ClN2O2S

>  <MolWeight> (1,262)
222.69244

>  <Cat> (1,262)
S3697

>  <Name> (1,262)
Mafenide hydrochloride

>  <Synonyms> (1,262)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (1,262)
carbonic anhydrase

>  <Form> (1,262)
hydrochloride

>  <CAS> (1,262)
138-37-4

>  <URL> (1,262)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/07302014132D

 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
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M  END
>  <Mol_ID> (1,263)
1757

>  <Formula> (1,263)
C19H22ClN

>  <MolWeight> (1,263)
299.83768

>  <Cat> (1,263)
S3698

>  <Name> (1,263)
Nortriptyline hydrochloride

>  <Synonyms> (1,263)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (1,263)
Kv channels

>  <Form> (1,263)
hydrochloride

>  <CAS> (1,263)
894-71-3

>  <URL> (1,263)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,264)
1767

>  <Formula> (1,264)
C42H68N2O16

>  <MolWeight> (1,264)
856.99312

>  <Cat> (1,264)
S3622

>  <Name> (1,264)
Diammonium Glycyrrhizinate

>  <Synonyms> (1,264)
N/A

>  <Target> (1,264)
Others

>  <Form> (1,264)
ammonium salt 

>  <CAS> (1,264)
79165-06-3

>  <URL> (1,264)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,265)
1773

>  <Formula> (1,265)
C10H13N5O3

>  <MolWeight> (1,265)
251.24192

>  <Cat> (1,265)
S3610

>  <Name> (1,265)
Cordycepin

>  <Synonyms> (1,265)
N/A

>  <Target> (1,265)
Others

>  <Form> (1,265)
free base

>  <CAS> (1,265)
73-03-0

>  <URL> (1,265)
http://www.selleckchem.com/products/cordycepin.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,266)
1774

>  <Formula> (1,266)
C17H19FN2O7S

>  <MolWeight> (1,266)
414.4053632

>  <Cat> (1,266)
S3621

>  <Name> (1,266)
Pazufloxacin mesylate

>  <Synonyms> (1,266)
T-3762, Pazucross

>  <Target> (1,266)
Antifection

>  <Form> (1,266)
methanesulfonate

>  <CAS> (1,266)
163680-77-1

>  <URL> (1,266)
http://www.selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3625 Tyramine.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,267)
1776

>  <Formula> (1,267)
C8H11NO

>  <MolWeight> (1,267)
137.17904

>  <Cat> (1,267)
S3625

>  <Name> (1,267)
Tyramine

>  <Synonyms> (1,267)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (1,267)
Others

>  <Form> (1,267)
free base

>  <CAS> (1,267)
51-67-2

>  <URL> (1,267)
http://www.selleckchem.com/products/tyramine.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/07302014132D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,268)
1779

>  <Formula> (1,268)
C8H18ClNO2

>  <MolWeight> (1,268)
195.68702

>  <Cat> (1,268)
S3684

>  <Name> (1,268)
Methacholine chloride

>  <Synonyms> (1,268)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (1,268)
muscarinic receptor

>  <Form> (1,268)
chloride

>  <CAS> (1,268)
62-51-1

>  <URL> (1,268)
http://www.selleckchem.com/products/methacholine-chloride.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/07302014132D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.5401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    3.5301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9612    3.5679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,269)
1782

>  <Formula> (1,269)
C7H10N3NaO6S

>  <MolWeight> (1,269)
287.22557

>  <Cat> (1,269)
S3732

>  <Name> (1,269)
Avibactam sodium

>  <Synonyms> (1,269)
AVE-1330A, NXL104

>  <Target> (1,269)
 ¦Â-lactamase

>  <Form> (1,269)
sodium salt

>  <CAS> (1,269)
1192491-61-4

>  <URL> (1,269)
http://www.selleckchem.com/products/avibactam-sodium.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/07302014132D

 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> (1,270)
1786

>  <Formula> (1,270)
C9H9N3O2

>  <MolWeight> (1,270)
191.18666

>  <Cat> (1,270)
S3676

>  <Name> (1,270)
Carbendazim

>  <Synonyms> (1,270)
Mercarzole, Carbendazole

>  <Target> (1,270)
Others

>  <Form> (1,270)
free base

>  <CAS> (1,270)
10605-21-7

>  <URL> (1,270)
http://www.selleckchem.com/products/carbendazim.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/07302014132D

 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
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    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
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 30 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 32 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,271)
1790

>  <Formula> (1,271)
C30H49N9O9

>  <MolWeight> (1,271)
679.76496

>  <Cat> (1,271)
S3668

>  <Name> (1,271)
Thymopentin

>  <Synonyms> (1,271)
TP5

>  <Target> (1,271)
Immunology & Inflammation related

>  <Form> (1,271)
free base

>  <CAS> (1,271)
69558-55-0

>  <URL> (1,271)
http://www.selleckchem.com/products/thymopentin.html

$$$$
S3674 Levamlodipine.cdx
csChFnd80/07302014132D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6198    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    2.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9910    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
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 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,272)
1793

>  <Formula> (1,272)
C20H25ClN2O5

>  <MolWeight> (1,272)
408.8759

>  <Cat> (1,272)
S3674

>  <Name> (1,272)
Levamlodipine

>  <Synonyms> (1,272)
S-amlodipine

>  <Target> (1,272)
calcium channel

>  <Form> (1,272)
free base

>  <CAS> (1,272)
103129-82-4

>  <URL> (1,272)
http://www.selleckchem.com/products/levamlodipine.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/07302014132D

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    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,273)
1795

>  <Formula> (1,273)
C19H22ClNO

>  <MolWeight> (1,273)
315.83708

>  <Cat> (1,273)
S3120

>  <Name> (1,273)
Doxepin hydrochloride

>  <Synonyms> (1,273)
N/A

>  <Target> (1,273)
CYP2D6

>  <Form> (1,273)
hydrochloride

>  <CAS> (1,273)
1229-29-4

>  <URL> (1,273)
http://www.selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/07302014132D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,274)
1798

>  <Formula> (1,274)
C5H4N4O2

>  <MolWeight> (1,274)
152.11086

>  <Cat> (1,274)
S3693

>  <Name> (1,274)
2,6-Dihydroxypurine

>  <Synonyms> (1,274)
xanthine, Isoxanthine

>  <Target> (1,274)
Others

>  <Form> (1,274)
free base

>  <CAS> (1,274)
69-89-6

>  <URL> (1,274)
http://www.selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
S3713 Moxidectin.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,275)
1800

>  <Formula> (1,275)
C37H53NO8

>  <MolWeight> (1,275)
639.81862

>  <Cat> (1,275)
S3713

>  <Name> (1,275)
Moxidectin

>  <Synonyms> (1,275)
milbemycin B

>  <Target> (1,275)
Antifection

>  <Form> (1,275)
free base

>  <CAS> (1,275)
113507-06-5

>  <URL> (1,275)
http://www.selleckchem.com/products/moxidectin.html

$$$$
Iopromide.cdx
csChFnd80/07302014132D

 32 32  0  0  0  0  0  0  0  0999 V2000
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    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,276)
1802

>  <Formula> (1,276)
C18H24I3N3O8

>  <MolWeight> (1,276)
791.11187

>  <Cat> (1,276)
S3207

>  <Name> (1,276)
Iopromide

>  <Synonyms> (1,276)
N/A

>  <Target> (1,276)
Others

>  <Form> (1,276)
free base

>  <CAS> (1,276)
73334-07-3

>  <URL> (1,276)
http://www.selleckchem.com/products/iopromide.html

$$$$
S3726 Selexipag.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,277)
1803

>  <Formula> (1,277)
C26H32N4O4S

>  <MolWeight> (1,277)
496.62168

>  <Cat> (1,277)
S3726

>  <Name> (1,277)
Selexipag

>  <Synonyms> (1,277)
NS-304, ACT-293987

>  <Target> (1,277)
prostacyclin IP receptor

>  <Form> (1,277)
free base

>  <CAS> (1,277)
475086-01-2

>  <URL> (1,277)
http://www.selleckchem.com/products/selexipag.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,278)
1804

>  <Formula> (1,278)
C38H50N6O9S

>  <MolWeight> (1,278)
766.9034

>  <Cat> (1,278)
S3728

>  <Name> (1,278)
Grazoprevir

>  <Synonyms> (1,278)
MK5172

>  <Target> (1,278)
Hepatitis C Virus NS3/4A Protease

>  <Form> (1,278)
free base

>  <CAS> (1,278)
1350514-68-9

>  <URL> (1,278)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3635 Medroxyprogesterone.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,279)
1807

>  <Formula> (1,279)
C22H32O3

>  <MolWeight> (1,279)
344.48768

>  <Cat> (1,279)
S3635

>  <Name> (1,279)
Medroxyprogesterone

>  <Synonyms> (1,279)
MP

>  <Target> (1,279)
progesterone receptor

>  <Form> (1,279)
free base

>  <CAS> (1,279)
520-85-4

>  <URL> (1,279)
http://www.selleckchem.com/products/medroxyprogesterone.html

$$$$
S3636 Cefadroxil (hydrate).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,280)
1808

>  <Formula> (1,280)
C16H19N3O6S

>  <MolWeight> (1,280)
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>  <Cat> (1,280)
S3636

>  <Name> (1,280)
Cefadroxil hydrate

>  <Synonyms> (1,280)
N/A

>  <Target> (1,280)
Antifection

>  <Form> (1,280)
hydrate

>  <CAS> (1,280)
66592-87-8

>  <URL> (1,280)
http://www.selleckchem.com/products/cefadroxil-hydrate.html

$$$$
S3637 Cefpirome (sulfate).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,281)
1809

>  <Formula> (1,281)
C22H24N6O9S3

>  <MolWeight> (1,281)
612.65576

>  <Cat> (1,281)
S3637

>  <Name> (1,281)
Cefpirome sulfate

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
Antifection

>  <Form> (1,281)
sulfate

>  <CAS> (1,281)
98753-19-6

>  <URL> (1,281)
http://www.selleckchem.com/products/cefpirome-sulfate.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,282)
1814

>  <Formula> (1,282)
C9H14N2O4S

>  <MolWeight> (1,282)
246.28346

>  <Cat> (1,282)
S3647

>  <Name> (1,282)
Mafenide Acetate

>  <Synonyms> (1,282)
N/A

>  <Target> (1,282)
carbonic anhydrase

>  <Form> (1,282)
acetate

>  <CAS> (1,282)
13009-99-9

>  <URL> (1,282)
http://www.selleckchem.com/products/mafenide-acetate.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,283)
1815

>  <Formula> (1,283)
C16H14N2O4

>  <MolWeight> (1,283)
298.29336

>  <Cat> (1,283)
S3648

>  <Name> (1,283)
Amlexanox

>  <Synonyms> (1,283)
AA-673, CHX-3673

>  <Target> (1,283)
TBK1,IKK-¦Å

>  <Form> (1,283)
free base

>  <CAS> (1,283)
68302-57-8

>  <URL> (1,283)
http://www.selleckchem.com/products/amlexanox.html

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/07302014132D

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 18 19  1  0  0  0  0
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 40 53  2  0  0  0  0
 40 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,284)
1817

>  <Formula> (1,284)
C44H49Cl2NO7

>  <MolWeight> (1,284)
774.76836

>  <Cat> (1,284)
S3727

>  <Name> (1,284)
Vilanterol Trifenate

>  <Synonyms> (1,284)
GW642444M Trifenate

>  <Target> (1,284)
¦Â2-adrenoceptor

>  <Form> (1,284)
trifenatate

>  <CAS> (1,284)
503070-58-4

>  <URL> (1,284)
http://www.selleckchem.com/products/vilanterol-trifenate.html

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/07302014132D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.3107    2.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5236    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5241    4.8937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    5.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7413    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1650    2.7975    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   13.7326    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    7.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    5.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1652    5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5070    3.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9493    5.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991    6.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 33  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,285)
1818

>  <Formula> (1,285)
C19H28Cl2N6O6S2

>  <MolWeight> (1,285)
571.49822

>  <Cat> (1,285)
S3655

>  <Name> (1,285)
Cefepime Dihydrochloride Monohydrate

>  <Synonyms> (1,285)
N/A

>  <Target> (1,285)
Antifection

>  <Form> (1,285)
dihydrochloride hydrate

>  <CAS> (1,285)
123171-59-5

>  <URL> (1,285)
http://www.selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

$$$$
S3656 Piribedil.cdx
csChFnd80/07302014132D

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6985    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
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,286)
1819

>  <Formula> (1,286)
C16H18N4O2

>  <MolWeight> (1,286)
298.33972

>  <Cat> (1,286)
S3656

>  <Name> (1,286)
Piribedil

>  <Synonyms> (1,286)
Trivastal, Trivastan

>  <Target> (1,286)
D3 receptor,adrenoceptor ¦Á2,D2 receptor

>  <Form> (1,286)
free base

>  <CAS> (1,286)
622744

>  <URL> (1,286)
http://www.selleckchem.com/products/piribedil.html

$$$$
S3657 Promestriene.cdx
csChFnd80/07302014132D

 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
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    0.0000    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (1,287)
1820

>  <Formula> (1,287)
C22H32O2

>  <MolWeight> (1,287)
328.48828

>  <Cat> (1,287)
S3657

>  <Name> (1,287)
Promestriene

>  <Synonyms> (1,287)
3-propyl ethyl, 17B-methyl estradiol

>  <Target> (1,287)
Estrogen Receptor

>  <Form> (1,287)
free base

>  <CAS> (1,287)
39219-28-8

>  <URL> (1,287)
http://www.selleckchem.com/products/promestriene.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/07302014132D

 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> (1,288)
1821

>  <Formula> (1,288)
C12H11N5O

>  <MolWeight> (1,288)
241.24864

>  <Cat> (1,288)
S3658

>  <Name> (1,288)
O6-Benzylguanine

>  <Synonyms> (1,288)
O6-BG

>  <Target> (1,288)
O6-alkylguanine DNA alkyltransferase

>  <Form> (1,288)
free base

>  <CAS> (1,288)
19916-73-5

>  <URL> (1,288)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/07302014132D

 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
    8.4242    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  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> (1,289)
1822

>  <Formula> (1,289)
C23H31FO6

>  <MolWeight> (1,289)
422.4870432

>  <Cat> (1,289)
S3659

>  <Name> (1,289)
Fludrocortisone acetate

>  <Synonyms> (1,289)
9¦Á-fluorocortisol acetate

>  <Target> (1,289)
others

>  <Form> (1,289)
free base

>  <CAS> (1,289)
514-36-3

>  <URL> (1,289)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3742 Cholic acid.cdx
csChFnd80/07302014132D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   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
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,290)
1826

>  <Formula> (1,290)
C24H40O5

>  <MolWeight> (1,290)
408.5714

>  <Cat> (1,290)
S3742

>  <Name> (1,290)
Cholic acid

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Others

>  <Form> (1,290)
free base

>  <CAS> (1,290)
81-25-4

>  <URL> (1,290)
http://www.selleckchem.com/products/cholic-acid.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/07302014132D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.5758    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    6.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    8.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    7.0214    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    6.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    6.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,291)
1828

>  <Formula> (1,291)
C19H18CaN2O9

>  <MolWeight> (1,291)
458.43222

>  <Cat> (1,291)
S3711

>  <Name> (1,291)
Carbasalate Calcium

>  <Synonyms> (1,291)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (1,291)
platelet aggregation

>  <Form> (1,291)
calcium salt

>  <CAS> (1,291)
5749-67-7

>  <URL> (1,291)
http://www.selleckchem.com/products/carbasalate-calcium.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/07302014132D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,292)
1829

>  <Formula> (1,292)
C7H22Cl3N3

>  <MolWeight> (1,292)
254.62868

>  <Cat> (1,292)
S3653

>  <Name> (1,292)
Spermidine trihydrochloride

>  <Synonyms> (1,292)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (1,292)
NMDAR,Autophagy

>  <Form> (1,292)
trihydrochloride

>  <CAS> (1,292)
334-50-9

>  <URL> (1,292)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3705 Chlorobutanol.cdx
csChFnd80/07302014132D

  8  7  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
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    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  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,293)
1830

>  <Formula> (1,293)
C4H7Cl3O

>  <MolWeight> (1,293)
177.45678

>  <Cat> (1,293)
S3705

>  <Name> (1,293)
Chlorobutanol

>  <Synonyms> (1,293)
Chlorbutol, Chloreton, Chloretone, Chlortran|

>  <Target> (1,293)
Antifection

>  <Form> (1,293)
free base

>  <CAS> (1,293)
57-15-8

>  <URL> (1,293)
http://www.selleckchem.com/products/chlorobutanol.html

$$$$
S3717 Testosterone Enanthate.cdx
csChFnd80/07302014132D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0530    2.1338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8289    2.8216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2684    2.8430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0593    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    2.1173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8160    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    4.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6006    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1831

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C26H40O3

>  <MolWeight> (1,294)
400.594

>  <Cat> (1,294)
S3717

>  <Name> (1,294)
Testosterone Enanthate

>  <Synonyms> (1,294)
Testosterone heptanoate, NSC-17591

>  <Target> (1,294)
androgen receptor

>  <Form> (1,294)
free base

>  <CAS> (1,294)
315-37-7

>  <URL> (1,294)
http://www.selleckchem.com/products/testosterone-enanthate.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,295)
1832

>  <Formula> (1,295)
C29H24Cl2N2O7S

>  <MolWeight> (1,295)
615.48106

>  <Cat> (1,295)
S3714

>  <Name> (1,295)
Lifitegrast

>  <Synonyms> (1,295)
SAR1118

>  <Target> (1,295)
Integrin

>  <Form> (1,295)
free base

>  <CAS> (1,295)
1025967-78-5

>  <URL> (1,295)
http://www.selleckchem.com/products/lifitegrast.html

$$$$
S3718 Leuprolide Acetate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,296)
1833

>  <Formula> (1,296)
C61H88N16O14

>  <MolWeight> (1,296)
1269.45022

>  <Cat> (1,296)
S3718

>  <Synonyms> (1,296)
Leuprorelin Acetate

>  <Target> (1,296)
GnRHR

>  <Form> (1,296)
acetate

>  <CAS> (1,296)
74381-53-6

>  <URL> (1,296)
http://www.selleckchem.com/products/leuprolide-acetate.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,297)
1835

>  <Formula> (1,297)
C22H24O4S

>  <MolWeight> (1,297)
384.48856

>  <Cat> (1,297)
S3720

>  <Name> (1,297)
Elafibranor

>  <Synonyms> (1,297)
GFT505

>  <Target> (1,297)
PPAR¦Á,PPAR¦Ä

>  <Form> (1,297)
free base

>  <CAS> (1,297)
923978-27-2

>  <URL> (1,297)
http://www.selleckchem.com/products/elafibranor.html

$$$$
S3723 Ramosetron  Hydrochloride.cdx
csChFnd80/07302014132D

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 10  5  1  6  0  0  0
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M  END
>  <Mol_ID> (1,298)
1837

>  <Formula> (1,298)
C17H18ClN3O

>  <MolWeight> (1,298)
315.79732

>  <Cat> (1,298)
S3723

>  <Name> (1,298)
Ramosetron Hydrochloride

>  <Synonyms> (1,298)
YM-060

>  <Target> (1,298)
5-HT3 receptor

>  <Form> (1,298)
hydrochloride

>  <CAS> (1,298)
132907-72-3

>  <URL> (1,298)
http://www.selleckchem.com/products/ramosetron-hydrochloride.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,299)
1838

>  <Formula> (1,299)
C49H54N8O8

>  <MolWeight> (1,299)
883.00186

>  <Cat> (1,299)
S3724

>  <Name> (1,299)
Velpatasvir

>  <Synonyms> (1,299)
GS-5816

>  <Target> (1,299)
NS5A

>  <Form> (1,299)
free base

>  <CAS> (1,299)
1377049-84-7

>  <URL> (1,299)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,300)
1839

>  <Formula> (1,300)
C29H34BrNO2

>  <MolWeight> (1,300)
508.48976

>  <Cat> (1,300)
S3735

>  <Name> (1,300)
Umeclidinium bromide

>  <Synonyms> (1,300)
N/A

>  <Target> (1,300)
mAChR

>  <Form> (1,300)
bromide

>  <CAS> (1,300)
869113-09-7

>  <URL> (1,300)
http://www.selleckchem.com/products/umeclidinium-bromide.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/07302014132D

 30 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,301)
1840

>  <Formula> (1,301)
C17H17N3Na2O8

>  <MolWeight> (1,301)
437.31172

>  <Cat> (1,301)
S3745

>  <Name> (1,301)
Balsalazide disodium

>  <Synonyms> (1,301)
N/A

>  <Target> (1,301)
Immunology & Inflammation related

>  <Form> (1,301)
disodium salt dihydrate

>  <CAS> (1,301)
150399-21-6

>  <URL> (1,301)
http://www.selleckchem.com/products/balsalazide-disodium.html

$$$$
S3746 Lumefantrine.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,302)
1841

>  <Formula> (1,302)
C30H32Cl3NO

>  <MolWeight> (1,302)
528.94018

>  <Cat> (1,302)
S3746

>  <Name> (1,302)
Lumefantrine

>  <Synonyms> (1,302)
benflumetol

>  <Target> (1,302)
Antifection

>  <Form> (1,302)
free base

>  <CAS> (1,302)
82186-77-4

>  <URL> (1,302)
http://www.selleckchem.com/products/lumefantrine.html

$$$$
S3706 Sarpogrelate hydrochloride.cdx
csChFnd80/07302014132D

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  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
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  8 10  1  0  0  0  0
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 18 24  1  0  0  0  0
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 20 25  1  0  0  0  0
 21 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
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,303)
1844

>  <Formula> (1,303)
C24H32ClNO6

>  <MolWeight> (1,303)
465.96698

>  <Cat> (1,303)
S3706

>  <Name> (1,303)
Sarpogrelate hydrochloride

>  <Synonyms> (1,303)
MCI-9042

>  <Target> (1,303)
5-HT2A, 5-HT2C, 5-HT2B

>  <Form> (1,303)
hydrochloride

>  <CAS> (1,303)
135159-51-2

>  <URL> (1,303)
http://www.selleckchem.com/products/sarpogrelate-hydrochloride.html

$$$$
S3716 Flibanserin.cdx
csChFnd80/07302014132D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4263    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    2.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5072    1.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2116    5.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7589    7.5078    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
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  6 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,304)
1848

>  <Formula> (1,304)
C20H21F3N4O

>  <MolWeight> (1,304)
390.4021496

>  <Cat> (1,304)
S3716

>  <Name> (1,304)
Flibanserin

>  <Synonyms> (1,304)
BIMT-17, BIMT-17-BS

>  <Target> (1,304)
5-HT1A receptor.D4 receptor,5-HT2A receptor

>  <Form> (1,304)
free base

>  <CAS> (1,304)
167933-07-5

>  <URL> (1,304)
http://www.selleckchem.com/products/flibanserin.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/07302014132D

 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
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    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
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    4.9562    9.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   11.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   10.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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  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
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 18 19  1  0  0  0  0
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 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
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 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> (1,305)
1849

>  <Formula> (1,305)
C27H40O3

>  <MolWeight> (1,305)
412.6047

>  <Cat> (1,305)
S3739

>  <Name> (1,305)
Calcipotriene

>  <Synonyms> (1,305)
Calcipotriol

>  <Target> (1,305)
Others

>  <Form> (1,305)
free base

>  <CAS> (1,305)
112965-21-6

>  <URL> (1,305)
http://www.selleckchem.com/products/calcipotriene.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/07302014132D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.3124    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
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 29 30  2  0  0  0  0
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 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
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  1 38  1  1  0  0  0
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M  END
>  <Mol_ID> (1,306)
1853

>  <Formula> (1,306)
C27H45N5O5

>  <MolWeight> (1,306)
519.6767

>  <Cat> (1,306)
S3733

>  <Name> (1,306)
Boceprevir

>  <Synonyms> (1,306)
N/A

>  <Target> (1,306)
hepatitis C virus (HCV) protease

>  <Form> (1,306)
free base

>  <CAS> (1,306)
394730-60-0

>  <URL> (1,306)
http://www.selleckchem.com/products/boceprevir.html

$$$$
S3750 Sodium benzoate.cdx
csChFnd80/07302014132D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2300    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4107    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4465    4.8855    0.0000 O   0  5  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
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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
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  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,307)
1856

>  <Formula> (1,307)
C7H5NaO2

>  <MolWeight> (1,307)
144.10317

>  <Cat> (1,307)
S3750

>  <Name> (1,307)
Sodium benzoate

>  <Synonyms> (1,307)
Benzoic acid sodium salt

>  <Target> (1,307)
Antifection

>  <Form> (1,307)
sodium salt

>  <CAS> (1,307)
532-32-1

>  <URL> (1,307)
http://www.selleckchem.com/products/sodium-benzoate.html

$$$$
S3730 Metaxalone.cdx
csChFnd80/07302014132D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6554    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    4.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5733    3.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    5.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8111    5.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9013    4.5266    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,308)
1858

>  <Formula> (1,308)
C12H15NO3

>  <MolWeight> (1,308)
221.2524

>  <Cat> (1,308)
S3730

>  <Name> (1,308)
Metaxalone

>  <Synonyms> (1,308)
Skelaxin, Methaxalonum, Zorane

>  <Target> (1,308)
Others

>  <Form> (1,308)
free base

>  <CAS> (1,308)
1665-48-1

>  <URL> (1,308)
http://www.selleckchem.com/products/metaxalone.html

$$$$
S3747 Levothyroxine sodium.cdx
csChFnd80/07302014132D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6552    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    4.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    0.0253    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1980    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.4059    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    5.6020    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    1.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1500    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    3.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3627    2.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5056    2.1006    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  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
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 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
 20 22  1  6  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,309)
1859

>  <Formula> (1,309)
C15H10I4NNaO4

>  <MolWeight> (1,309)
798.85185

>  <Cat> (1,309)
S3747

>  <Name> (1,309)
Levothyroxine sodium

>  <Synonyms> (1,309)
L-T4 sodium, L-Thyroxine sodium, LT4 sodium

>  <Target> (1,309)
Thyroid hormone receptor

>  <Form> (1,309)
sodium salt

>  <CAS> (1,309)
20156

>  <URL> (1,309)
http://www.selleckchem.com/products/levothyroxine-sodium.html

$$$$
S3729 Iron sucrose.cdx
csChFnd80/07302014132D

 44 39  0  0  0  0  0  0  0  0999 V2000
   10.7681   12.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9806   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5557   11.3178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7681   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1930   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9806    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1930   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8303   11.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0428   12.0178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8303    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6103    6.2300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8228    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0352    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2476    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8849    6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0974    6.9300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8849    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0848    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6599    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8724    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0848    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2972    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9345    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1470    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   28.7298    0.0000 Fe  0  1  0  0  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  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
M  END
>  <Mol_ID> (1,310)
1860

>  <Formula> (1,310)
C18H24Fe2O24

>  <MolWeight> (1,310)
736.05876

>  <Cat> (1,310)
S3729

>  <Name> (1,310)
Iron sucrose

>  <Synonyms> (1,310)
Iron saccharate, Sucroferric oxyhydroxide

>  <Target> (1,310)
Others

>  <Form> (1,310)
Iron saccharate

>  <CAS> (1,310)
8047-67-4

>  <URL> (1,310)
http://www.selleckchem.com/products/iron-sucrose.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/07302014132D

 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> (1,311)
1862

>  <Formula> (1,311)
C13H14N2R2

>  <MolWeight> (1,311)
198.26366

>  <Cat> (1,311)
S3639

>  <Name> (1,311)
Tacrine hydrochloride hydrate

>  <Synonyms> (1,311)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (1,311)
cholinesterase

>  <Form> (1,311)
hydrochloride hydrate

>  <CAS> (1,311)
206658-92-6

>  <URL> (1,311)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/07302014132D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545    5.8961    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    4.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6899    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 53 59  1  6  0  0  0
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 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (1,312)
1863

>  <Formula> (1,312)
C40H54N4O10S

>  <MolWeight> (1,312)
782.94256

>  <Cat> (1,312)
S3751

>  <Name> (1,312)
Quinidine sulfate

>  <Synonyms> (1,312)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (1,312)
sodium channels

>  <Form> (1,312)
sulfate dihydrate

>  <CAS> (1,312)
6591-63-5

>  <URL> (1,312)
http://www.selleckchem.com/products/quinidine-sulfate.html

$$$$
S3664 Flupenthixol dihydrochloride.cdx
csChFnd80/07302014132D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.6533    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2906    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5031    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9279    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    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
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
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 13 26  1  0  0  0  0
 16 27  1  0  0  0  0
 12 13  2  0  0  0  0
  4 10  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,313)
1864

>  <Formula> (1,313)
C23H27Cl2F3N2OS

>  <MolWeight> (1,313)
507.4394896

>  <Cat> (1,313)
S3664

>  <Name> (1,313)
Flupenthixol dihydrochloride

>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
dopamine receptors

>  <Form> (1,313)
dihydrochloride

>  <CAS> (1,313)
51529-01-2

>  <URL> (1,313)
http://www.selleckchem.com/products/flupenthixol-dihydrochloride.html

$$$$
S3741 Benznidazole.cdx
csChFnd80/07302014132D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9726    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    3.6202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3804    0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2352    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2357    4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482    2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4479    3.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,314)
1865

>  <Formula> (1,314)
C12H12N4O3

>  <MolWeight> (1,314)
260.24868

>  <Cat> (1,314)
S3741

>  <Name> (1,314)
Benznidazole

>  <Synonyms> (1,314)
Radanil

>  <Target> (1,314)
Antifection

>  <Form> (1,314)
free base

>  <CAS> (1,314)
22994-85-0

>  <URL> (1,314)
http://www.selleckchem.com/products/benznidazole.html

$$$$
Colchicine.cdx
csChFnd80/07302014132D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,315)
1866

>  <Formula> (1,315)
C22H25NO6

>  <MolWeight> (1,315)
399.437

>  <Cat> (1,315)
S2284

>  <Name> (1,315)
Colchicine

>  <Synonyms> (1,315)
Colchineos, Colchisol, Colcin

>  <Target> (1,315)
Microtubule Associated inhibitor 

>  <Form> (1,315)
free base

>  <CAS> (1,315)
64-86-8

>  <URL> (1,315)
http://www.selleckchem.com/products/colchicine.html

$$$$
Cinchonine.cdx
csChFnd80/07302014132D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,316)
1867

>  <Formula> (1,316)
C19H22N2O

>  <MolWeight> (1,316)
294.39078

>  <Cat> (1,316)
S2283

>  <Synonyms> (1,316)
N/A

>  <Target> (1,316)
Others

>  <Form> (1,316)
free base

>  <CAS> (1,316)
118-10-5

>  <URL> (1,316)
http://www.selleckchem.com/products/cinchonine.html

$$$$
S4760 (2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,317)
1868

>  <Formula> (1,317)
C63H112O42

>  <MolWeight> (1,317)
1541.53818

>  <Cat> (1,317)
S4760

>  <Name> (1,317)
(2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD)

>  <Synonyms> (1,317)
HP-¦Â-cyclodextrin

>  <Target> (1,317)
amyloid-¦Â aggregation

>  <Form> (1,317)
free base

>  <CAS> (1,317)
128446-35-5

>  <URL> (1,317)
http://www.selleckchem.com/products/2-hydroxypropyl-beta-cyclodextrin-hp-beta-cd.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/07302014132D

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    0.9371    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,318)
1869

>  <Formula> (1,318)
C19H18N4O2S

>  <MolWeight> (1,318)
366.43682

>  <Cat> (1,318)
S3666

>  <Name> (1,318)
Ilaprazole

>  <Synonyms> (1,318)
IY-81149

>  <Target> (1,318)
Proton pump,TOPK 

>  <Form> (1,318)
free base

>  <CAS> (1,318)
172152-36-2

>  <URL> (1,318)
http://www.selleckchem.com/products/ilaprazole.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/07302014132D

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    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2581    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8302   10.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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  5 37  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  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
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 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 38  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
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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  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,319)
1875

>  <Formula> (1,319)
C26H45NO6S

>  <MolWeight> (1,319)
499.7036

>  <Cat> (1,319)
S3654

>  <Name> (1,319)
Tauroursodeoxycholic Acid

>  <Synonyms> (1,319)
N/A

>  <Target> (1,319)
Others

>  <Form> (1,319)
free base

>  <CAS> (1,319)
14605-22-2

>  <URL> (1,319)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/07302014132D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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 11 13  1  1  0  0  0
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 13 15  2  0  0  0  0
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 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,320)
1879

>  <Formula> (1,320)
C15H12O4

>  <MolWeight> (1,320)
256.25338

>  <Cat> (1,320)
S3941

>  <Name> (1,320)
Pinocembrin

>  <Synonyms> (1,320)
Pinocembrin

>  <Target> (1,320)
Antifection

>  <Form> (1,320)
free base

>  <CAS> (1,320)
480-39-7

>  <URL> (1,320)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/07302014132D

 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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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
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  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
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 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,321)
1883

>  <Formula> (1,321)
C18H22O4

>  <MolWeight> (1,321)
302.36488

>  <Cat> (1,321)
S3984

>  <Name> (1,321)
Nordihydroguaiaretic acid

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
lipoxygenase

>  <Form> (1,321)
free base

>  <CAS> (1,321)
500-38-9

>  <URL> (1,321)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/07302014132D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,322)
1884

>  <Formula> (1,322)
C10H18O

>  <MolWeight> (1,322)
154.24932

>  <Cat> (1,322)
S3959

>  <Name> (1,322)
(+)-Borneol

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
Others

>  <Form> (1,322)
free base

>  <CAS> (1,322)
464-43-7

>  <URL> (1,322)
http://www.selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/07302014132D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (1,323)
1888

>  <Formula> (1,323)
C6H13NO4

>  <MolWeight> (1,323)
163.17172

>  <Cat> (1,323)
S3839

>  <Name> (1,323)
1-Deoxynojirimycin

>  <Synonyms> (1,323)
duvoglustat, moranolin

>  <Target> (1,323)
¦Á-glucosidase

>  <Form> (1,323)
free base

>  <CAS> (1,323)
19130-96-2

>  <URL> (1,323)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/07302014132D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,324)
1898

>  <Formula> (1,324)
C8H10O3

>  <MolWeight> (1,324)
154.1632

>  <Cat> (1,324)
S3826

>  <Name> (1,324)
Hydroxytyrosol

>  <Synonyms> (1,324)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (1,324)
Others

>  <Form> (1,324)
free base

>  <CAS> (1,324)
10597-60-1

>  <URL> (1,324)
http://www.selleckchem.com/products/hydroxytyrosol.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/07302014132D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    5.5156    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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  2  5  1  0  0  0  0
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  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
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 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 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
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (1,325)
1903

>  <Formula> (1,325)
C40H52O4

>  <MolWeight> (1,325)
596.83848

>  <Cat> (1,325)
S3834

>  <Name> (1,325)
Astaxanthin

>  <Synonyms> (1,325)
¦Â-Carotene-4,4'-dione, trans-Astaxanthin

>  <Target> (1,325)
Others

>  <Form> (1,325)
free base

>  <CAS> (1,325)
472-61-7

>  <URL> (1,325)
http://www.selleckchem.com/products/astaxanthin.html

$$$$
S3968 Histamine.cdx
csChFnd80/07302014132D

  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> (1,326)
1912

>  <Formula> (1,326)
C5H9N3

>  <MolWeight> (1,326)
111.14506

>  <Cat> (1,326)
S3968

>  <Name> (1,326)
Histamine

>  <Synonyms> (1,326)
N/A

>  <Target> (1,326)
Histamine receptor

>  <Form> (1,326)
free base

>  <CAS> (1,326)
51-45-6

>  <URL> (1,326)
http://www.selleckchem.com/products/histamine.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/07302014132D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.3237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,327)
1918

>  <Formula> (1,327)
C8H13ClN2

>  <MolWeight> (1,327)
172.65522

>  <Cat> (1,327)
S3775

>  <Name> (1,327)
Ligustrazine hydrochloride

>  <Synonyms> (1,327)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (1,327)
Immunology & Inflammation

>  <Form> (1,327)
hydrochloride

>  <CAS> (1,327)
76494-51-4

>  <URL> (1,327)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
Lappaconitine.cdx
csChFnd80/07302014132D

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    6.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4338    8.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    6.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7131    7.4580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1057    8.7193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.6240    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2026   12.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2549   11.3378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.7030    6.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046   10.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0669   11.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    8.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584   12.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684   13.5856    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 11  1  0  0  0  0
 11  5  1  0  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
  3 14  1  6  0  0  0
  5 15  1  6  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 11  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15  8  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  1  0  0  0
 17 35  1  1  0  0  0
 32 36  2  0  0  0  0
  8 37  1  1  0  0  0
 17 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  1  0  0  0
 16 41  1  6  0  0  0
 41 42  1  0  0  0  0
 38 39  1  0  0  0  0
 10 43  1  1  0  0  0
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 38 45  1  1  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,328)
1919

>  <Formula> (1,328)
C32H44N2O8

>  <MolWeight> (1,328)
584.70036

>  <Cat> (1,328)
S2318

>  <Name> (1,328)
Lappaconitine

>  <Synonyms> (1,328)
N/A

>  <Target> (1,328)
Sodium channel 

>  <Form> (1,328)
free base

>  <CAS> (1,328)
32854-75-4

>  <URL> (1,328)
http://www.selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/07302014132D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5640    3.1635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,329)
1920

>  <Formula> (1,329)
C8H8O4

>  <MolWeight> (1,329)
168.14672

>  <Cat> (1,329)
S3759

>  <Name> (1,329)
Norcantharidin

>  <Synonyms> (1,329)
Endothall anhydride

>  <Target> (1,329)
c-Met,EGFR

>  <Form> (1,329)
free base

>  <CAS> (1,329)
29745-04-8

>  <URL> (1,329)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/07302014132D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    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
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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  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
  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
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,330)
1922

>  <Formula> (1,330)
C19H24ClNO4

>  <MolWeight> (1,330)
365.85116

>  <Cat> (1,330)
S3758

>  <Name> (1,330)
Sinomenine hydrochloride

>  <Synonyms> (1,330)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (1,330)
Immunology & Inflammation

>  <Form> (1,330)
hydrochloride

>  <CAS> (1,330)
6080-33-7

>  <URL> (1,330)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/07302014132D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,331)
1925

>  <Formula> (1,331)
C16H20O9

>  <MolWeight> (1,331)
356.3246

>  <Cat> (1,331)
S3777

>  <Name> (1,331)
Gentiopicroside

>  <Synonyms> (1,331)
Gentiopicrin

>  <Target> (1,331)
CYP2A6,CYP2E1

>  <Form> (1,331)
free base

>  <CAS> (1,331)
20831-76-9

>  <URL> (1,331)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3787 Picroside I.cdx
csChFnd80/07302014132D

 38 42  0  0  0  0  0  0  0  0999 V2000
   15.8873    5.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7069    6.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5571    6.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2798    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5998    4.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8844    8.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5571    7.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    5.5857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3143    9.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    8.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    4.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261    6.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1468    7.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7052    9.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6426    3.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3406    2.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 26  1  6  0  0  0
  8 11  1  6  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 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  1  0  0  0
 18 20  1  0  0  0  0
 20 23  1  6  0  0  0
 21 24  1  0  0  0  0
  5 27  1  0  0  0  0
 14 28  1  6  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  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 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,332)
1930

>  <Formula> (1,332)
C24H28O11

>  <MolWeight> (1,332)
492.47252

>  <Cat> (1,332)
S3787

>  <Name> (1,332)
Picroside I

>  <Synonyms> (1,332)
6'-Cinnamoylcatalpol

>  <Target> (1,332)
Antifection

>  <Form> (1,332)
free base

>  <CAS> (1,332)
27409-30-9

>  <URL> (1,332)
http://www.selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/07302014132D

 48 51  0  0  0  0  0  0  0  0999 V2000
    7.2829    7.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2829    6.3171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0705    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4954    4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6508   14.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   11.9144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3386    9.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231   14.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.1378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2013    4.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401   12.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5526   10.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 13  8  1  1  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 16 10  1  1  0  0  0
 11 17  1  0  0  0  0
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 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  6  0  0  0
 21 30  2  0  0  0  0
 21 31  1  0  0  0  0
 22 30  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  6  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  1  0  0  0
 28 39  1  1  0  0  0
 28 37  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 42  1  0  0  0  0
 32 43  1  1  0  0  0
 33 44  1  1  0  0  0
 33 42  1  0  0  0  0
 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,333)
1931

>  <Formula> (1,333)
C32H46O16

>  <MolWeight> (1,333)
686.69804

>  <Cat> (1,333)
S3780

>  <Name> (1,333)
Secoisolariciresinol diglucoside

>  <Synonyms> (1,333)
N/A

>  <Target> (1,333)
Others

>  <Form> (1,333)
free base

>  <CAS> (1,333)
148244-82-0

>  <URL> (1,333)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3755 Betaine.cdx
csChFnd80/07302014132D

  8  7  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
    0.5124    2.6124    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
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,334)
1940

>  <Formula> (1,334)
C5H11NO2

>  <MolWeight> (1,334)
117.14634

>  <Cat> (1,334)
S3755

>  <Name> (1,334)
Betaine

>  <Synonyms> (1,334)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (1,334)
Others

>  <Form> (1,334)
inner salt

>  <CAS> (1,334)
107-43-7

>  <URL> (1,334)
http://www.selleckchem.com/products/betaine.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/07302014132D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,335)
1944

>  <Formula> (1,335)
C18H16O7

>  <MolWeight> (1,335)
344.31544

>  <Cat> (1,335)
S3846

>  <Name> (1,335)
Eupatilin

>  <Synonyms> (1,335)
NSC 122413

>  <Target> (1,335)
Others

>  <Form> (1,335)
free base

>  <CAS> (1,335)
22368-21-4

>  <URL> (1,335)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3948 Spermine.cdx
csChFnd80/07302014132D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    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 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
  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
M  END
>  <Mol_ID> (1,336)
1947

>  <Formula> (1,336)
C10H26N4

>  <MolWeight> (1,336)
202.34024

>  <Cat> (1,336)
S3948

>  <Name> (1,336)
Spermine

>  <Synonyms> (1,336)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (1,336)
Others

>  <Form> (1,336)
free base

>  <CAS> (1,336)
71-44-3

>  <URL> (1,336)
http://www.selleckchem.com/products/spermine.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/07302014132D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,337)
1950

>  <Formula> (1,337)
C3H6N2O2

>  <MolWeight> (1,337)
102.09194

>  <Cat> (1,337)
S3945

>  <Name> (1,337)
L-Cycloserine

>  <Synonyms> (1,337)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (1,337)
3-ketodihydrosphingosine synthetase

>  <Form> (1,337)
free base

>  <CAS> (1,337)
339-72-0

>  <URL> (1,337)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/07302014132D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4891    6.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    7.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   13.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   12.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   10.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   10.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6049   12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2178   15.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   18.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
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 12 13  1  0  0  0  0
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 18 19  1  0  0  0  0
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 16 20  1  1  0  0  0
 15 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 31 35  1  0  0  0  0
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 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (1,338)
1952

>  <Formula> (1,338)
C48H82O18

>  <MolWeight> (1,338)
947.15388

>  <Cat> (1,338)
S3811

>  <Name> (1,338)
Ginsenoside Re

>  <Synonyms> (1,338)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (1,338)
Others

>  <Form> (1,338)
free base

>  <CAS> (1,338)
52286-59-6

>  <URL> (1,338)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3889 Arteether.cdx
csChFnd80/07302014132D

 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> (1,339)
1958

>  <Formula> (1,339)
C17H28O5

>  <MolWeight> (1,339)
312.40122

>  <Cat> (1,339)
S3889

>  <Name> (1,339)
Arteether

>  <Synonyms> (1,339)
N/A

>  <Target> (1,339)
Others

>  <Form> (1,339)
free base

>  <CAS> (1,339)
75887-54-6

>  <URL> (1,339)
http://www.selleckchem.com/products/arteether.html

$$$$
S3890 Leonurine.cdx
csChFnd80/07302014132D

 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> (1,340)
1959

>  <Formula> (1,340)
C14H21N3O5

>  <MolWeight> (1,340)
311.33364

>  <Cat> (1,340)
S3890

>  <Name> (1,340)
Leonurine

>  <Synonyms> (1,340)
N/A

>  <Target> (1,340)
Others

>  <Form> (1,340)
free base

>  <CAS> (1,340)
24697-74-3

>  <URL> (1,340)
http://www.selleckchem.com/products/leonurine.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/07302014132D

 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> (1,341)
1972

>  <Formula> (1,341)
C24H26O6

>  <MolWeight> (1,341)
410.45964

>  <Cat> (1,341)
S3804

>  <Name> (1,341)
Alpha-Mangostin

>  <Synonyms> (1,341)
N/A

>  <Target> (1,341)
Others

>  <Form> (1,341)
free base

>  <CAS> (1,341)
1551491

>  <URL> (1,341)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3791 Succinic acid.cdx
csChFnd80/07302014132D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,342)
1985

>  <Formula> (1,342)
C4H6O4

>  <MolWeight> (1,342)
118.08804

>  <Cat> (1,342)
S3791

>  <Name> (1,342)
Succinic acid

>  <Synonyms> (1,342)
1,4-Butandioic Acid; 1,2-Ethanedicarboxylic acid; Amber acid; Asuccin; Butanedioic acid

>  <Target> (1,342)
Others

>  <Form> (1,342)
free base

>  <CAS> (1,342)
110-15-6

>  <URL> (1,342)
http://www.selleckchem.com/products/succinic-acid.html

$$$$
S3796 Rebaudioside A.cdx
csChFnd80/07302014132D

 70 77  0  0  0  0  0  0  0  0999 V2000
    9.8975    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    4.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0873    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8670    3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0873    6.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5745    5.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    2.9129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4412    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2514    4.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1435    7.7766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7895    9.0414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.3884    6.6538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6717    2.0925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733   10.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9672    7.9318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1674    5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    3.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0544   11.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.3636   10.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    4.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9796    5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8675   13.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3173   13.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6096   11.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1794    5.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    7.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5511   12.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3064   14.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8274   10.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7578   13.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0397   11.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    3.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    1.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353   11.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1121   12.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4898   13.8932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0908   13.9824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3140   12.8154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9363   11.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168   12.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954   14.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693   15.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5093   12.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656   15.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 58  1  1  0  0  0
 12 18  1  0  0  0  0
 19 15  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 17 22  1  1  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 27 31  1  1  0  0  0
 27 32  1  0  0  0  0
 29 33  1  1  0  0  0
 29 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 36 31  1  1  0  0  0
 32 37  1  6  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  6  0  0  0
 36 42  1  0  0  0  0
 36 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  1  0  0  0
 40 46  1  1  0  0  0
 40 44  1  0  0  0  0
 42 47  1  6  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 50  1  6  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  1  0  0  0
 49 54  1  1  0  0  0
 49 52  1  0  0  0  0
 52 55  1  6  0  0  0
 54 56  1  0  0  0  0
 28 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 59  1  0  0  0  0
 63 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  1  1  0  0  0
 60 68  1  1  0  0  0
 61 69  1  6  0  0  0
 59 70  1  1  0  0  0
M  END
>  <Mol_ID> (1,343)
1988

>  <Formula> (1,343)
C44H70O23

>  <MolWeight> (1,343)
967.0128

>  <Cat> (1,343)
S3796

>  <Name> (1,343)
Rebaudioside A

>  <Synonyms> (1,343)
Reb A, Glycoside A3, Stevioside A3

>  <Target> (1,343)
Others

>  <Form> (1,343)
free base

>  <CAS> (1,343)
58543-16-1

>  <URL> (1,343)
http://www.selleckchem.com/products/rebaudioside-a.html

$$$$
S3797 Helicide.cdx
csChFnd80/07302014132D

 21 22  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
    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
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 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
    7.2746    4.2000    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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 H   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
  4  8  1  6  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  1  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  2  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
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,344)
1989

>  <Formula> (1,344)
C13H16O7

>  <MolWeight> (1,344)
284.26194

>  <Cat> (1,344)
S3797

>  <Name> (1,344)
Helicide

>  <Synonyms> (1,344)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (1,344)
Others

>  <Form> (1,344)
free base

>  <CAS> (1,344)
80154-34-3

>  <URL> (1,344)
http://www.selleckchem.com/products/helicide.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/07302014132D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.4161    7.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733   11.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
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 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 40 34  1  1  0  0  0
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 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
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 38 45  1  0  0  0  0
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 39 47  2  0  0  0  0
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 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
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 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 49 59  1  6  0  0  0
 52 60  1  6  0  0  0
 53 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  1  0  0  0
 58 64  1  1  0  0  0
 58 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,345)
1993

>  <Formula> (1,345)
C48H82O18

>  <MolWeight> (1,345)
947.15388

>  <Cat> (1,345)
S3931

>  <Name> (1,345)
Ginsenoside Rd

>  <Synonyms> (1,345)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (1,345)
Others

>  <Form> (1,345)
free base

>  <CAS> (1,345)
52705-93-8

>  <URL> (1,345)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/07302014132D

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    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6335    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4244   11.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4342    9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7564    7.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8409    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7665    6.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012    4.1991    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
   12.1114    6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    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  4  1  6  0  0  0
  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> (1,346)
1994

>  <Formula> (1,346)
C23H28O13

>  <MolWeight> (1,346)
512.46062

>  <Cat> (1,346)
S3765

>  <Name> (1,346)
Picroside II

>  <Synonyms> (1,346)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (1,346)
Immunology & Inflammation related

>  <Form> (1,346)
free base

>  <CAS> (1,346)
39012-20-9

>  <URL> (1,346)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/07302014132D

 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
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    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
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 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
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 16 23  2  0  0  0  0
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 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> (1,347)
1996

>  <Formula> (1,347)
C22H18O10

>  <MolWeight> (1,347)
442.37232

>  <Cat> (1,347)
S3925

>  <Name> (1,347)
(-)-Epicatechin gallate

>  <Synonyms> (1,347)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (1,347)
Others

>  <Form> (1,347)
free base

>  <CAS> (1,347)
1257-08-5

>  <URL> (1,347)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/07302014132D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6388    5.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4277    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.4904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8495    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    5.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6388    2.3912    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
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  9 15  1  0  0  0  0
 10 16  1  1  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
  5 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,348)
2000

>  <Formula> (1,348)
C24H26BrN3O3

>  <MolWeight> (1,348)
484.38554

>  <Cat> (1,348)
S4797

>  <Name> (1,348)
Nicergoline

>  <Synonyms> (1,348)
N/A

>  <Target> (1,348)
Androgen Receptor

>  <Form> (1,348)
free base

>  <CAS> (1,348)
27848-84-6

>  <URL> (1,348)
http://www.selleckchem.com/products/nicergoline.html

$$$$
INCB28060.cdx
csChFnd80/07302014132D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1615    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8977    3.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6339    4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5184    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994    4.5211    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
    3.6373    6.3000    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  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 24 29  1  0  0  0  0
 19 26  1  0  0  0  0
 18 19  1  0  0  0  0
  5 15  1  0  0  0  0
  9 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,349)
2003

>  <Formula> (1,349)
C23H17FN6O

>  <MolWeight> (1,349)
412.4190832

>  <Cat> (1,349)
S2788

>  <Name> (1,349)
Capmatinib (INCB28060)

>  <Synonyms> (1,349)
N/A

>  <Target> (1,349)
c-Met 

>  <Form> (1,349)
Free Base

>  <CAS> (1,349)
1029712-80-8

>  <URL> (1,349)
http://www.selleckchem.com/products/incb28060.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/07302014132D

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   10.4786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  1  6  2  0  0  0  0
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  9 22  1  0  0  0  0
  7  9  1  0  0  0  0
 23 24  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,350)
2004

>  <Formula> (1,350)
C28H62Cl8N8

>  <MolWeight> (1,350)
794.46948

>  <Cat> (1,350)
S3013

>  <Name> (1,350)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (1,350)
AMD3100 

>  <Target> (1,350)
CXCR

>  <Form> (1,350)
Octahydrochloride 

>  <CAS> (1,350)
155148-31-5

>  <URL> (1,350)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Leucovorin Calcium.cdx
csChFnd80/07302014132D

 40 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    6.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8624    4.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   15.7870   10.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
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 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,351)
2007

>  <Formula> (1,351)
C20H31CaN7O12

>  <MolWeight> (1,351)
601.57784

>  <Cat> (1,351)
S1236

>  <Name> (1,351)
Leucovorin Calcium Pentahydrate

>  <Synonyms> (1,351)
Calcium, Calcium Folinatc, Citrovorum Factor 

>  <Target> (1,351)
Others

>  <Form> (1,351)
Hydrate

>  <CAS> (1,351)
6035-45-6

>  <URL> (1,351)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

$$$$
Ibandronate sodium.cdx
csChFnd80/07302014132D

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  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> (1,352)
2009

>  <Formula> (1,352)
C9H25NNaO8P2

>  <MolWeight> (1,352)
360.233992

>  <Cat> (1,352)
S3148

>  <Name> (1,352)
Ibandronate sodium

>  <Synonyms> (1,352)
N/A 

>  <Target> (1,352)
Others

>  <Form> (1,352)
Sodium

>  <CAS> (1,352)
138926-19-9

>  <URL> (1,352)
http://www.selleckchem.com/products/ibandronate-sodium.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/07302014132D

 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> (1,353)
2010

>  <Formula> (1,353)
C6H15ClN4O2

>  <MolWeight> (1,353)
210.6619

>  <Cat> (1,353)
S3174

>  <Name> (1,353)
L-Arginine HCl

>  <Synonyms> (1,353)
N/A 

>  <Target> (1,353)
NOS

>  <Form> (1,353)
HCl

>  <CAS> (1,353)
1119-34-2

>  <URL> (1,353)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/07302014132D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    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  2  0  0  0  0
  1  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
  5  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
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,354)
2011

>  <Formula> (1,354)
C12H18Cl2N4OS

>  <MolWeight> (1,354)
337.26852

>  <Cat> (1,354)
S3211

>  <Name> (1,354)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (1,354)
N/A

>  <Target> (1,354)
Vitamin

>  <Form> (1,354)
Hydrochloride

>  <CAS> (1,354)
24539

>  <URL> (1,354)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Palonosetron HCl.cdx
csChFnd80/07302014132D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1996    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    2.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1005    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    4.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    3.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0804    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    6.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17  2  1  1  0  0  0
  4 23  1  6  0  0  0
 17 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,355)
2012

>  <Formula> (1,355)
C19H25ClN2O

>  <MolWeight> (1,355)
332.8676

>  <Cat> (1,355)
S3050

>  <Name> (1,355)
Palonosetron HCl

>  <Synonyms> (1,355)
N/A 

>  <Target> (1,355)
5-HT Receptor

>  <Form> (1,355)
HCL

>  <CAS> (1,355)
135729-62-3

>  <URL> (1,355)
http://www.selleckchem.com/products/palonosetron-hcl.html

$$$$
Solifenacin succinate.cdx
csChFnd80/07302014132D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1810    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1782    9.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0770    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    7.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    8.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666    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  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  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> (1,356)
2014

>  <Formula> (1,356)
C27H32N2O6

>  <MolWeight> (1,356)
480.55278

>  <Cat> (1,356)
S3048

>  <Name> (1,356)
Solifenacin succinate

>  <Synonyms> (1,356)
N/A

>  <Target> (1,356)
AChR

>  <Form> (1,356)
Succinate

>  <CAS> (1,356)
242478-38-2

>  <URL> (1,356)
http://www.selleckchem.com/products/solifenacin-succinate.html

$$$$
Besifloxacin HCl.cdx
csChFnd80/07302014132D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.4799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1130    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3213    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1130    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3924    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.8167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6901    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    2.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584    6.0910    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
  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
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,357)
2015

>  <Formula> (1,357)
C19H22Cl2FN3O3

>  <MolWeight> (1,357)
430.3006832

>  <Cat> (1,357)
S3055

>  <Name> (1,357)
Besifloxacin HCl (Besivance)

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
Others

>  <Form> (1,357)
Hydrochloride

>  <CAS> (1,357)
405165-61-9

>  <URL> (1,357)
http://www.selleckchem.com/products/besifloxacin-hci.html

$$$$
PD168393.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,358)
2020

>  <Formula> (1,358)
C17H13BrN4O

>  <MolWeight> (1,358)
369.21532

>  <Cat> (1,358)
S7039

>  <Name> (1,358)
PD168393

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
EGFR

>  <Form> (1,358)
Free Base

>  <CAS> (1,358)
194423-15-9

>  <URL> (1,358)
https://www.selleckchem.com/products/pd168393.html

$$$$
P505-15.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,359)
2022

>  <Formula> (1,359)
C19H24ClN9O

>  <MolWeight> (1,359)
429.90656

>  <Cat> (1,359)
S8032

>  <Name> (1,359)
PRT062607 (P505-15, PRT2607, BIIB057) HCl

>  <Synonyms> (1,359)
N/A

>  <Target> (1,359)
Syk

>  <Form> (1,359)
Hydrochloride

>  <CAS> (1,359)
1370261-97-4,1370261-96-3(free base)

>  <URL> (1,359)
https://www.selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,360)
2024

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C23H31N3O4S2

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Batimastat (BB-94)

>  <Synonyms> (1,360)
Batimastat

>  <Target> (1,360)
MMP

>  <Form> (1,360)
Free Base

>  <CAS> (1,360)
130370-60-4

>  <URL> (1,360)
https://www.selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/07302014132D

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MMP

>  <Form> (1,361)
Free Base

>  <CAS> (1,361)
142880-36-2

>  <URL> (1,361)
https://www.selleckchem.com/products/gm6001.html

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1149705-71-4

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https://www.selleckchem.com/products/xl888.html

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p276-00.cdx
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HCl

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920113-03-7

>  <URL> (1,363)
https://www.selleckchem.com/products/p276-00.html

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 30 31  1  0  0  0  0
 31 35  1  0  0  0  0
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A   39
3.5H2O
M  END
>  <Mol_ID> (1,368)
2039

>  <Formula> (1,368)
C18H16N8Na2O7RS3

>  <MolWeight> (1,368)
598.54358

>  <Cat> (1,368)
S4158

>  <Name> (1,368)
Ceftriaxone Sodium Trihydrate

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
Antifection

>  <Form> (1,368)
Free Base

>  <CAS> (1,368)
104376-79-6

>  <URL> (1,368)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/07302014132D

 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
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M  END
>  <Mol_ID> (1,369)
2040

>  <Formula> (1,369)
C18H32ClN3O8P2

>  <MolWeight> (1,369)
515.862502

>  <Cat> (1,369)
S4157

>  <Name> (1,369)
Chloroquine Phosphate

>  <Synonyms> (1,369)
N/A

>  <Target> (1,369)
Others

>  <Form> (1,369)
Diphosphate

>  <CAS> (1,369)
50-63-5

>  <URL> (1,369)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
Sodium gluconate.cdx
csChFnd80/07302014132D

 14 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 10  1  1  0  0  0
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  9 12  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,370)
2043

>  <Formula> (1,370)
C6H11NaO7

>  <MolWeight> (1,370)
218.13711

>  <Cat> (1,370)
S4174

>  <Name> (1,370)
Sodium Gluconate

>  <Synonyms> (1,370)
N/A

>  <Target> (1,370)
Others

>  <Form> (1,370)
Sodium salt

>  <CAS> (1,370)
527-07-1

>  <URL> (1,370)
http://www.selleckchem.com/products/sodium-gluconate.html

$$$$
GZD824.cdx
csChFnd80/07302014132D

 49 51  0  0  0  0  0  0  0  0999 V2000
    4.1988    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0  0  0  0
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 39 34  1  0  0  0  0
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 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (1,371)
2046

>  <Formula> (1,371)
C31H35F3N6O7S2

>  <MolWeight> (1,371)
724.7708096

>  <Cat> (1,371)
S7194

>  <Name> (1,371)
GZD824 Dimesylate 

>  <Synonyms> (1,371)
N/A

>  <Target> (1,371)
Bcr-Abl

>  <Form> (1,371)
Mesylate

>  <CAS> (1,371)
1421783-64-3

>  <URL> (1,371)
http://www.selleckchem.com/products/gzd824.html

$$$$
P005091(P5091) .cdx
csChFnd80/07302014132D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    6.0926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5352    6.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    7.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9527    3.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    1.2124    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  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
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 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,372)
2051

>  <Formula> (1,372)
C12H7Cl2NO3S2

>  <MolWeight> (1,372)
348.22488

>  <Cat> (1,372)
S7132

>  <Name> (1,372)
P5091 (P005091)

>  <Synonyms> (1,372)
N/A

>  <Target> (1,372)
DUB

>  <Form> (1,372)
Free Base

>  <CAS> (1,372)
882257-11-6

>  <URL> (1,372)
http://www.selleckchem.com/products/p5091-p005091.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/07302014132D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    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
M  END
>  <Mol_ID> (1,373)
2054

>  <Formula> (1,373)
C7H8O2

>  <MolWeight> (1,373)
124.13722

>  <Cat> (1,373)
S3872

>  <Name> (1,373)
Guaiacol

>  <Synonyms> (1,373)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (1,373)
Others

>  <Form> (1,373)
free base

>  <CAS> (1,373)
32994

>  <URL> (1,373)
http://www.selleckchem.com/products/guaiacol.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0591    4.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    5.5896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2805    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    6.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    6.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088    4.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2034    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    7.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4636    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 16  1  0  0  0  0
 11 14  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
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,374)
2060

>  <Formula> (1,374)
C15H14O7

>  <MolWeight> (1,374)
306.26746

>  <Cat> (1,374)
S3922

>  <Name> (1,374)
(-)-epigallocatechin

>  <Synonyms> (1,374)
N/A

>  <Target> (1,374)
Others

>  <Form> (1,374)
free base

>  <CAS> (1,374)
970-74-1

>  <URL> (1,374)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/07302014132D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9209    2.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6020    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1920    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7722    5.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1961    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 21  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21  1  1  0  0  0  0
  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,375)
2068

>  <Formula> (1,375)
C17H21NO3

>  <MolWeight> (1,375)
287.35354

>  <Cat> (1,375)
S3866

>  <Name> (1,375)
Galanthamine

>  <Synonyms> (1,375)
Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (1,375)
acetylcholinesterase

>  <Form> (1,375)
free base

>  <CAS> (1,375)
357-70-0

>  <URL> (1,375)
http://www.selleckchem.com/products/galanthamine.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/07302014132D

 12 12  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  1  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
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  2  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
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  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> (1,376)
2072

>  <Formula> (1,376)
C6H12O6

>  <MolWeight> (1,376)
180.15588

>  <Cat> (1,376)
S3849

>  <Name> (1,376)
D-Galactose

>  <Synonyms> (1,376)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (1,376)
Others

>  <Form> (1,376)
free base

>  <CAS> (1,376)
59-23-4

>  <URL> (1,376)
http://www.selleckchem.com/products/d-galactose.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/07302014132D

 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> (1,377)
2073

>  <Formula> (1,377)
C6H15NO9S

>  <MolWeight> (1,377)
277.2496

>  <Cat> (1,377)
S3850

>  <Name> (1,377)
Glucosamine sulfate

>  <Synonyms> (1,377)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (1,377)
Others

>  <Form> (1,377)
sulfate

>  <CAS> (1,377)
29031-19-4

>  <URL> (1,377)
http://www.selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3851 Camphor.cdx
csChFnd80/07302014132D

 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> (1,378)
2074

>  <Formula> (1,378)
C10H16O

>  <MolWeight> (1,378)
152.23344

>  <Cat> (1,378)
S3851

>  <Name> (1,378)
Camphor

>  <Synonyms> (1,378)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (1,378)
Others

>  <Form> (1,378)
free base

>  <CAS> (1,378)
76-22-2

>  <URL> (1,378)
http://www.selleckchem.com/products/camphor.html

$$$$
S3856 Allantoin.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,379)
2077

>  <Formula> (1,379)
C4H6N4O3

>  <MolWeight> (1,379)
158.11544

>  <Cat> (1,379)
S3856

>  <Name> (1,379)
Allantoin

>  <Synonyms> (1,379)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (1,379)
Others

>  <Form> (1,379)
free base

>  <CAS> (1,379)
97-59-6

>  <URL> (1,379)
http://www.selleckchem.com/products/allantoin.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,380)
2084

>  <Formula> (1,380)
C21H24O6

>  <MolWeight> (1,380)
372.41166

>  <Cat> (1,380)
S3897

>  <Name> (1,380)
(-)-Arctigenin

>  <Synonyms> (1,380)
N/A

>  <Target> (1,380)
Others

>  <Form> (1,380)
free base

>  <CAS> (1,380)
7770-78-7

>  <URL> (1,380)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/07302014132D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,381)
2091

>  <Formula> (1,381)
C20H30O3

>  <MolWeight> (1,381)
318.4504

>  <Cat> (1,381)
S3905

>  <Name> (1,381)
Iso-Steviol

>  <Synonyms> (1,381)
N/A

>  <Target> (1,381)
Others

>  <Form> (1,381)
free base

>  <CAS> (1,381)
27975-19-5

>  <URL> (1,381)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S3876 Indigo.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,382)
2092

>  <Formula> (1,382)
C16H10N2O2

>  <MolWeight> (1,382)
262.2628

>  <Cat> (1,382)
S3876

>  <Name> (1,382)
Indigo

>  <Synonyms> (1,382)
Indigotin

>  <Target> (1,382)
Others

>  <Form> (1,382)
free base

>  <CAS> (1,382)
482-89-3

>  <URL> (1,382)
http://www.selleckchem.com/products/indigo.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/07302014132D

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>  <Cat> (1,383)
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free base

>  <CAS> (1,383)
490-91-5

>  <URL> (1,383)
http://www.selleckchem.com/products/thymoquinone.html

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,384)
2109

>  <Formula> (1,384)
C11H12N2O3

>  <MolWeight> (1,384)
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>  <Cat> (1,384)
S4769

>  <Name> (1,384)
L-5-Hydroxytryptophan

>  <Synonyms> (1,384)
L-oxitriptan

>  <Target> (1,384)
Others

>  <Form> (1,384)
free base

>  <CAS> (1,384)
895096

>  <URL> (1,384)
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$$$$
S4777 Plumbagin.cdx
csChFnd80/07302014132D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,385)
2116

>  <Formula> (1,385)
C11H8O3

>  <MolWeight> (1,385)
188.17942

>  <Cat> (1,385)
S4777

>  <Name> (1,385)
Plumbagin

>  <Synonyms> (1,385)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (1,385)
Others

>  <Form> (1,385)
free base

>  <CAS> (1,385)
481-42-5

>  <URL> (1,385)
http://www.selleckchem.com/products/plumbagin.html

$$$$
S4803 Thymidine.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,386)
2124

>  <Formula> (1,386)
C10H14N2O5

>  <MolWeight> (1,386)
242.22856

>  <Cat> (1,386)
S4803

>  <Name> (1,386)
Thymidine

>  <Synonyms> (1,386)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine

>  <Target> (1,386)
Others

>  <Form> (1,386)
free base

>  <CAS> (1,386)
50-89-5

>  <URL> (1,386)
http://www.selleckchem.com/products/thymidine.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,387)
2136

>  <Formula> (1,387)
C76H52O46

>  <MolWeight> (1,387)
1701.19848

>  <Cat> (1,387)
S3951

>  <Name> (1,387)
Tannic acid

>  <Synonyms> (1,387)
Gallotannic acid

>  <Target> (1,387)
CXCR4 

>  <Form> (1,387)
free base

>  <CAS> (1,387)
1401-55-4

>  <URL> (1,387)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/07302014132D

 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
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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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M  END
>  <Mol_ID> (1,388)
2137

>  <Formula> (1,388)
C15H10O2

>  <MolWeight> (1,388)
222.2387

>  <Cat> (1,388)
S3967

>  <Name> (1,388)
Flavone

>  <Synonyms> (1,388)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (1,388)
Others

>  <Form> (1,388)
free base

>  <CAS> (1,388)
525-82-6

>  <URL> (1,388)
http://www.selleckchem.com/products/flavone.html

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/07302014132D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7020    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3545    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3520    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,389)
2140

>  <Formula> (1,389)
C10H18O

>  <MolWeight> (1,389)
154.24932

>  <Cat> (1,389)
S3977

>  <Name> (1,389)
(-)-Borneol

>  <Synonyms> (1,389)
L-Borneol

>  <Target> (1,389)
Others

>  <Form> (1,389)
free base

>  <CAS> (1,389)
464-45-9

>  <URL> (1,389)
http://www.selleckchem.com/products/l-borneol.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/07302014132D

 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
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    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
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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,390)
2142

>  <Formula> (1,390)
C8H11NO3

>  <MolWeight> (1,390)
169.17784

>  <Cat> (1,390)
S3980

>  <Name> (1,390)
Pyridoxine

>  <Synonyms> (1,390)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (1,390)
Others

>  <Form> (1,390)
free base

>  <CAS> (1,390)
65-23-6

>  <URL> (1,390)
http://www.selleckchem.com/products/pyridoxine.html

$$$$
CEFTIN (cefuroxime axetil).cdx
csChFnd80/07302014132D

 37 39  0  0  0  0  0  0  0  0999 V2000
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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
 23 28  1  0  0  0  0
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  3 30  1  1  0  0  0
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 16 33  1  0  0  0  0
 28 34  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,391)
2143

>  <Formula> (1,391)
C20H22N4O10S

>  <MolWeight> (1,391)
510.47448

>  <Cat> (1,391)
S4813

>  <Name> (1,391)
Cefuroxime axetil

>  <Synonyms> (1,391)
N/A

>  <Target> (1,391)
Antifection

>  <Form> (1,391)
free base

>  <CAS> (1,391)
64544-07-6

>  <URL> (1,391)
http://www.selleckchem.com/products/cefuroxime-axetil.html

$$$$
S4844 Cefcapene Pivoxil Hydrochloride.cdx
csChFnd80/07302014132D

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   12.2626    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,392)
2145

>  <Formula> (1,392)
C23H32ClN5O9S2

>  <MolWeight> (1,392)
622.11128

>  <Cat> (1,392)
S4844

>  <Name> (1,392)
Cefcapene Pivoxil Hydrochloride

>  <Synonyms> (1,392)
N/A

>  <Target> (1,392)
Others

>  <Form> (1,392)
hydrochloride, hydrate

>  <CAS> (1,392)
147816-24-8

>  <URL> (1,392)
http://www.selleckchem.com/products/cefcapene-pivoxil-hydrochloride.html

$$$$
S5005 Cefotiam hydrochloride.cdx
csChFnd80/07302014132D

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   17.5936    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9836    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1960    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.4084    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5936    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8333    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5267    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0783    6.7353    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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
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 17 20  1  0  0  0  0
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 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
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 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  7  8  1  0  0  0  0
 10 13  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
  8  1  1  1  0  0  0
 16  1  1  0  0  0  0
 11  2  1  0  0  0  0
 29  3  1  0  0  0  0
  5 35  1  6  0  0  0
M  END
>  <Mol_ID> (1,393)
2146

>  <Formula> (1,393)
C18H25Cl2N9O4S3

>  <MolWeight> (1,393)
598.55

>  <Cat> (1,393)
S5005

>  <Name> (1,393)
Cefotiam hydrochloride

>  <Synonyms> (1,393)
Cefotiam dihydrochloride, Halospor, Pansporin, Pansporine

>  <Target> (1,393)
Antifection

>  <Form> (1,393)
dihydrochloride

>  <CAS> (1,393)
66309-69-1

>  <URL> (1,393)
http://www.selleckchem.com/products/cefotiam-hydrochloride.html

$$$$
S5009 Brivudine.cdx
csChFnd80/07302014132D

 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
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    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
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  6 11  2  0  0  0  0
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  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
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 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> (1,394)
2147

>  <Formula> (1,394)
C11H13BrN2O5

>  <MolWeight> (1,394)
333.13532

>  <Cat> (1,394)
S5009

>  <Name> (1,394)
Brivudine

>  <Synonyms> (1,394)
BVDU

>  <Target> (1,394)
Antifection

>  <Form> (1,394)
free base

>  <CAS> (1,394)
69304-47-8

>  <URL> (1,394)
http://www.selleckchem.com/products/brivudine.html

$$$$
S3992 D-(+)-Trehalose dihydrate.cdx
csChFnd80/07302014132D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.1650    4.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8836    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    6.2929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6648    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3837    6.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9520    7.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8153    4.1801    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
  5  2  1  6  0  0  0
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  4  7  1  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,395)
2154

>  <Formula> (1,395)
C12H26O13

>  <MolWeight> (1,395)
378.32704

>  <Cat> (1,395)
S3992

>  <Name> (1,395)
D-(+)-Trehalose dihydrate

>  <Synonyms> (1,395)
N/A

>  <Target> (1,395)
Others

>  <Form> (1,395)
dihydrate

>  <CAS> (1,395)
6138-23-4

>  <URL> (1,395)
http://www.selleckchem.com/products/d-trehalose-dihyd.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/07302014132D

 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
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    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> (1,396)
2158

>  <Formula> (1,396)
C8H14O2S2

>  <MolWeight> (1,396)
206.32556

>  <Cat> (1,396)
S3996

>  <Name> (1,396)
Thioctic acid

>  <Synonyms> (1,396)
DL-¦Á-Lipoic Acid

>  <Target> (1,396)
Others

>  <Form> (1,396)
free base

>  <CAS> (1,396)
1077-28-7

>  <URL> (1,396)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/07302014132D

 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
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  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> (1,397)
2160

>  <Formula> (1,397)
C8H14O2S2

>  <MolWeight> (1,397)
206.32556

>  <Cat> (1,397)
S3998

>  <Name> (1,397)
(+)-¦Á-Lipoic acid

>  <Synonyms> (1,397)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (1,397)
Others

>  <Form> (1,397)
free base

>  <CAS> (1,397)
1200-22-2

>  <URL> (1,397)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4812 Ceftizoxime.cdx
csChFnd80/07302014132D

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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  1  0  0  0
 15  4  1  0  0  0  0
  4 26  1  6  0  0  0
  5  7  1  0  0  0  0
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 13  5  2  0  0  0  0
 12  6  1  0  0  0  0
 16  6  2  0  0  0  0
  7 10  1  0  0  0  0
 17  7  2  0  0  0  0
 11  8  2  0  0  0  0
 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,398)
2162

>  <Formula> (1,398)
C13H13N5O5S2

>  <MolWeight> (1,398)
383.40282

>  <Cat> (1,398)
S4812

>  <Name> (1,398)
Ceftizoxime

>  <Synonyms> (1,398)
N/A

>  <Target> (1,398)
Others

>  <Form> (1,398)
free base

>  <CAS> (1,398)
68401-81-0

>  <URL> (1,398)
http://www.selleckchem.com/products/ceftizoxime.html

$$$$
S4817 Atenolol.cdx
csChFnd80/07302014132D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,399)
2163

>  <Formula> (1,399)
C14H22N2O3

>  <MolWeight> (1,399)
266.33608

>  <Cat> (1,399)
S4817

>  <Name> (1,399)
Atenolol

>  <Synonyms> (1,399)
Tenormin, Normiten, Blokium

>  <Target> (1,399)
¦Â1 receptor,¦Â2 receptor

>  <Form> (1,399)
free base

>  <CAS> (1,399)
29122-68-7

>  <URL> (1,399)
http://www.selleckchem.com/products/atenolol.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/07302014132D

 35 32  0  0  0  0  0  0  0  0999 V2000
   18.5444    4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7568    5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1901    6.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    7.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7720    6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9822    8.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4025    7.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,400)
2164

>  <Formula> (1,400)
C21H37ClN4O8S

>  <MolWeight> (1,400)
541.05848

>  <Cat> (1,400)
S4838

>  <Name> (1,400)
Acotiamide hydrochloride

>  <Synonyms> (1,400)
YM-443 HCl, Z-338 HCl

>  <Target> (1,400)
acetylcholinesterase

>  <Form> (1,400)
hydrochloride trihydrate

>  <CAS> (1,400)
773092-05-0

>  <URL> (1,400)
http://www.selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S4854 Bedaquiline fumarate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,401)
2165

>  <Formula> (1,401)
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>  <Name> (1,401)
Bedaquiline fumarate

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TMC-207

>  <Target> (1,401)
Antifection

>  <Form> (1,401)
fumarate

>  <CAS> (1,401)
845533-86-0

>  <URL> (1,401)
http://www.selleckchem.com/products/bedaquiline-fumarate.html

$$$$
S4927 Cyclen.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,402)
2166

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C8H20N4

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S4927

>  <Name> (1,402)
Cyclen

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1,4,7,10-tetraazacyclododecane

>  <Target> (1,402)
Others

>  <Form> (1,402)
free base

>  <CAS> (1,402)
294-90-6

>  <URL> (1,402)
http://www.selleckchem.com/products/cyclen.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,403)
2167

>  <Formula> (1,403)
C35H46ClN5O9S

>  <MolWeight> (1,403)
748.28584

>  <Cat> (1,403)
S4935

>  <Name> (1,403)
Asunaprevir

>  <Synonyms> (1,403)
BMS-650032

>  <Target> (1,403)
hepatitis C virus enzyme serine protease NS

>  <Form> (1,403)
free base

>  <CAS> (1,403)
630420-16-5

>  <URL> (1,403)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5007 Delamanid.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,404)
2168

>  <Formula> (1,404)
C25H25F3N4O6

>  <MolWeight> (1,404)
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>  <Cat> (1,404)
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>  <Name> (1,404)
Delamanid

>  <Synonyms> (1,404)
OPC-67683

>  <Target> (1,404)
Others

>  <Form> (1,404)
free base

>  <CAS> (1,404)
681492-22-8

>  <URL> (1,404)
http://www.selleckchem.com/products/delamanid.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,405)
2169

>  <Formula> (1,405)
C38H47N5O7S2

>  <MolWeight> (1,405)
749.93908

>  <Cat> (1,405)
S5015

>  <Name> (1,405)
TMC-435, TMC-435350

>  <Synonyms> (1,405)
TMC-435, TMC-435350

>  <Target> (1,405)
HCV NS3/4A protease

>  <Form> (1,405)
free base

>  <CAS> (1,405)
923604-59-5

>  <URL> (1,405)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S4980 Anamorelin.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,406)
2172

>  <Formula> (1,406)
C31H42N6O3

>  <MolWeight> (1,406)
546.70358

>  <Cat> (1,406)
S4980

>  <Name> (1,406)
Anamorelin

>  <Synonyms> (1,406)
ONO-7643, RC-1291, ST-1291

>  <Target> (1,406)
Others

>  <Form> (1,406)
free base

>  <CAS> (1,406)
249921-19-5

>  <URL> (1,406)
http://selleckchem.com/products/anamorelin.html

$$$$
S4867 Propacetamol hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,407)
2176

>  <Formula> (1,407)
C14H21ClN2O3

>  <MolWeight> (1,407)
300.78114

>  <Cat> (1,407)
S4867

>  <Name> (1,407)
Propacetamol hydrochloride

>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
Others

>  <Form> (1,407)
hydrochloride 

>  <CAS> (1,407)
66532-86-3

>  <URL> (1,407)
http://selleckchem.com/products/propacetamol-hydrochloride.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/07302014132D

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  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
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 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,408)
2177

>  <Formula> (1,408)
C32H29F5N3NaO5

>  <MolWeight> (1,408)
653.571546

>  <Cat> (1,408)
S4896

>  <Name> (1,408)
Elagolix Sodium

>  <Synonyms> (1,408)
NBI-56418, ABT-620

>  <Target> (1,408)
Estrogen/progestogen Receptor

>  <CAS> (1,408)
832720-36-2

>  <URL> (1,408)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S5023 Nadolol.cdx
csChFnd80/07302014132D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4557    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    5.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9037    7.3835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    3.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    5.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    8.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    1.8153    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6145    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (1,409)
2182

>  <Formula> (1,409)
C17H27NO4

>  <MolWeight> (1,409)
309.40058

>  <Cat> (1,409)
S5023

>  <Name> (1,409)
Nadolol

>  <Synonyms> (1,409)
Corgard, Solgol, Anabet

>  <Target> (1,409)
Androgen Receptor

>  <Form> (1,409)
free base

>  <CAS> (1,409)
42200-33-9

>  <URL> (1,409)
http://selleckchem.com/products/nadolol.html

$$$$
S4834 Propantheline bromide.cdx
csChFnd80/07302014132D

 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
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    0.0000    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    3.9515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    7.0402    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,410)
2184

>  <Formula> (1,410)
C23H30BrNO3

>  <MolWeight> (1,410)
448.3932

>  <Cat> (1,410)
S4834

>  <Name> (1,410)
Propantheline bromide

>  <Synonyms> (1,410)
Pro-Banthine, Neometantyl, Neopepulsan

>  <Target> (1,410)
AChR

>  <Form> (1,410)
bromide 

>  <CAS> (1,410)
50-34-0

>  <URL> (1,410)
http://selleckchem.com/products/propantheline-bromide.html

$$$$
S4877 Eperisone hydrochloride.cdx
csChFnd80/07302014132D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8592    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    2.1366    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0655    4.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5066    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1480    0.7465    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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  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  8 11  2  0  0  0  0
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 11 13  1  0  0  0  0
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 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,411)
2185

>  <Formula> (1,411)
C17H26ClNO

>  <MolWeight> (1,411)
295.84744

>  <Cat> (1,411)
S4877

>  <Name> (1,411)
Eperisone hydrochloride

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
Others

>  <Form> (1,411)
hydrochloride 

>  <CAS> (1,411)
56839-43-1

>  <URL> (1,411)
http://selleckchem.com/products/eperisone-hydrochloride.html

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/07302014132D

 93100  0  0  0  0  0  0  0  0999 V2000
    4.5613   14.4527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6915   15.5552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7828   12.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   12.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5084   14.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1503   14.2301    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,412)
2188

>  <Formula> (1,412)
C63H91CoN13O14P

>  <MolWeight> (1,412)
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>  <Cat> (1,412)
S4994

>  <Name> (1,412)
Methylcobalamin

>  <Synonyms> (1,412)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (1,412)
Vitamin

>  <Form> (1,412)
inner salt

>  <CAS> (1,412)
13422-55-4

>  <URL> (1,412)
http://selleckchem.com/products/methylcobalamin.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,413)
2189

>  <Formula> (1,413)
C12H10F3N3O4

>  <MolWeight> (1,413)
317.2207096

>  <Cat> (1,413)
S4836

>  <Name> (1,413)
Nilutamide

>  <Synonyms> (1,413)
RU23908

>  <Target> (1,413)
Androgen Receptor

>  <CAS> (1,413)
63612-50-0

>  <URL> (1,413)
http://selleckchem.com/products/nilutamide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,414)
2190

>  <Formula> (1,414)
C14H18N2O

>  <MolWeight> (1,414)
230.30552

>  <Cat> (1,414)
S4837

>  <Name> (1,414)
Ibudilast

>  <Synonyms> (1,414)
KC-404, AV411, MN166

>  <Target> (1,414)
PDE

>  <Form> (1,414)
free base

>  <CAS> (1,414)
50847-11-5

>  <URL> (1,414)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4848 Dalbavancin.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,415)
2191

>  <Formula> (1,415)
C88H100Cl2N10O28

>  <MolWeight> (1,415)
1816.6918

>  <Cat> (1,415)
S4848

>  <Name> (1,415)
Dalbavancin

>  <Synonyms> (1,415)
zeven

>  <Target> (1,415)
Anti-infection

>  <Form> (1,415)
free base

>  <CAS> (1,415)
171500-79-1

>  <URL> (1,415)
http://selleckchem.com/products/dalbavancin.html

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,416)
2192

>  <Formula> (1,416)
C28H54GdN5O20

>  <MolWeight> (1,416)
937.99986

>  <Cat> (1,416)
S4852

>  <Name> (1,416)
Gadopentetate Dimeglumine

>  <Synonyms> (1,416)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (1,416)
Others

>  <Form> (1,416)
dimeglumine salt

>  <CAS> (1,416)
86050-77-3

>  <URL> (1,416)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S4931 Propiverine hydrochloride.cdx
csChFnd80/07302014132D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.3099    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    5.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    2.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    3.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    6.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    6.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    5.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    3.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    1.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099    2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7454    6.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4397    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    1.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5481    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  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
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,417)
2194

>  <Formula> (1,417)
C23H30ClNO3

>  <MolWeight> (1,417)
403.9422

>  <Cat> (1,417)
S4931

>  <Name> (1,417)
Propiverine hydrochloride

>  <Synonyms> (1,417)
N/A

>  <Target> (1,417)
Others

>  <CAS> (1,417)
54556-98-8

>  <URL> (1,417)
http://selleckchem.com/products/propiverine-hydrochloride.html

$$$$
S5006 Teprenone.cdx
csChFnd80/07302014132D

 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> (1,418)
2196

>  <Formula> (1,418)
C23H38O

>  <MolWeight> (1,418)
330.54722

>  <Cat> (1,418)
S5006

>  <Name> (1,418)
Teprenone

>  <Synonyms> (1,418)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,418)
Others

>  <CAS> (1,418)
6809-52-5

>  <URL> (1,418)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/07302014132D

 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
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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
  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> (1,419)
2197

>  <Formula> (1,419)
C36H64Cl2N4

>  <MolWeight> (1,419)
623.82616

>  <Cat> (1,419)
S5012

>  <Name> (1,419)
Octenidine Dihydrochloride

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
Anti-infection

>  <CAS> (1,419)
70775-75-6

>  <URL> (1,419)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S5013 Ioversol.cdx
csChFnd80/07302014132D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    2.0939    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
    6.0699    4.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.8246    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    0.6939    0.0000 I   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    4.2000    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
    7.2552    4.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    6.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4697    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1084    2.7862    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9233    6.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3210    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,420)
2198

>  <Formula> (1,420)
C18H24I3N3O9

>  <MolWeight> (1,420)
807.11127

>  <Cat> (1,420)
S5013

>  <Name> (1,420)
Ioversol

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
Others

>  <CAS> (1,420)
87771-40-2

>  <URL> (1,420)
http://selleckchem.com/products/lversol.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/07302014132D

 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> (1,421)
2200

>  <Formula> (1,421)
C21H27Cl3N2O3

>  <MolWeight> (1,421)
461.80968

>  <Cat> (1,421)
S4849

>  <Name> (1,421)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,421)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,421)
Histamine Receptor

>  <Form> (1,421)
dihydrochloride 

>  <CAS> (1,421)
130018-87-0

>  <URL> (1,421)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4869 Sulfamethoxazole sodium.cdx
csChFnd80/07302014132D

 18 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
    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    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.0124    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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    1.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 17 12  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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,422)
2206

>  <Formula> (1,422)
C10H10N3NaO3S

>  <MolWeight> (1,422)
275.25947

>  <Cat> (1,422)
S4869

>  <Name> (1,422)
Sulfamethoxazole sodium

>  <Synonyms> (1,422)
N/A

>  <Target> (1,422)
Anti-infection

>  <CAS> (1,422)
4563-84-2

>  <URL> (1,422)
http://selleckchem.com/products/sulfamethoxazole-sodium.html

$$$$
S4881 Calcium Dobesilate.cdx
csChFnd80/07302014132D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4299    4.2391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    4.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    4.2391    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    4.3344    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
A   13
?0.5Ca2+?
M  END
>  <Mol_ID> (1,423)
2208

>  <Formula> (1,423)
C6H5O5RS-

>  <MolWeight> (1,423)
189.1659

>  <Cat> (1,423)
S4881

>  <Name> (1,423)
Calcium Dobesilate

>  <Synonyms> (1,423)
calcium dihydroxy-2,5-benzenesulfonate

>  <Target> (1,423)
Others

>  <CAS> (1,423)
20123-80-2

>  <URL> (1,423)
http://selleckchem.com/products/calcium-dobesilate.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/07302014132D

  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> (1,424)
2212

>  <Formula> (1,424)
C4H4O4

>  <MolWeight> (1,424)
116.07216

>  <Cat> (1,424)
S4952

>  <Name> (1,424)
Fumaric acid

>  <Synonyms> (1,424)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic aci

>  <Target> (1,424)
Others

>  <Form> (1,424)
free base

>  <CAS> (1,424)
110-17-8

>  <URL> (1,424)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S2501 Pyrantel pamoate.cdx
csChFnd80/07302014132D

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   10.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8649    5.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8711    4.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    3.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4401    5.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6506    6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0793    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2896    4.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968    3.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7761    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7129    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0129    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6435    2.1512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  8 25  1  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
 27 29  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 32 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,425)
2215

>  <Formula> (1,425)
C34H30N2O6S

>  <MolWeight> (1,425)
594.6768

>  <Cat> (1,425)
S2501

>  <Name> (1,425)
Pyrantel Pamoate 

>  <Synonyms> (1,425)
Pyrantel Embonate

>  <Target> (1,425)
Anti-infection

>  <Form> (1,425)
salt

>  <CAS> (1,425)
22204-24-6

>  <URL> (1,425)
http://selleckchem.com/products/Pyrantel-pamoate(Pyrantel-embonate).html

$$$$
S4815 L-Cysteine HCL.cdx
csChFnd80/07302014132D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4142    1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  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
M  END
>  <Mol_ID> (1,426)
2217

>  <Formula> (1,426)
C3H8ClNO2S

>  <MolWeight> (1,426)
157.61912

>  <Cat> (1,426)
S4815

>  <Name> (1,426)
L-Cysteine HCl

>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
Others

>  <Form> (1,426)
hydrochloride 

>  <CAS> (1,426)
52-89-1

>  <URL> (1,426)
http://selleckchem.com/products/l-cysteine-hcl.html

$$$$
S4816 Diatrizoate sodium.cdx
csChFnd80/07302014132D

 21 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 I   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 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    2.4249    1.4000    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
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 I   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
    6.0622    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    6.3392    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
  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 10  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
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,427)
2218

>  <Formula> (1,427)
C11H8I3N2NaO4

>  <MolWeight> (1,427)
635.8954

>  <Cat> (1,427)
S4816

>  <Name> (1,427)
Diatrizoate sodium

>  <Synonyms> (1,427)
amidotrizoate sodium, Hypaque sodium, Triombrin

>  <Target> (1,427)
Others

>  <CAS> (1,427)
737-31-5

>  <URL> (1,427)
http://selleckchem.com/products/diatrizoate-sodium.html

$$$$
S4819 Saccharin.cdx
csChFnd80/07302014132D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4266    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    1.2832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    4.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.1348    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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  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  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,428)
2219

>  <Formula> (1,428)
C7H5NO3S

>  <MolWeight> (1,428)
183.1845

>  <Cat> (1,428)
S4819

>  <Name> (1,428)
Saccharin

>  <Synonyms> (1,428)
Benzoic sulfimide, O-Sulfobenzimide, O-Benzoic sulfimide, Saccharimide

>  <Target> (1,428)
Others

>  <Form> (1,428)
free base

>  <CAS> (1,428)
29769

>  <URL> (1,428)
http://selleckchem.com/products/saccharin.html

$$$$
S4831 Piperonyl butoxide.cdx
csChFnd80/07302014132D

 24 25  0  0  0  0  0  0  0  0999 V2000
   16.9679    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9679    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2878    2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3144    0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5416    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1054    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
  6  8  1  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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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
M  END
>  <Mol_ID> (1,429)
2221

>  <Formula> (1,429)
C19H30O5

>  <MolWeight> (1,429)
338.4385

>  <Cat> (1,429)
S4831

>  <Name> (1,429)
Piperonyl butoxide

>  <Synonyms> (1,429)
Butacide, Ethanol butoxide, Pyrenone 606

>  <Target> (1,429)
Others

>  <CAS> (1,429)
18693

>  <URL> (1,429)
http://selleckchem.com/products/piperonyl-butoxide.html

$$$$
S4835 Aceclofenac.cdx
csChFnd80/07302014132D

 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> (1,430)
2223

>  <Formula> (1,430)
C16H13Cl2NO4

>  <MolWeight> (1,430)
354.18472

>  <Cat> (1,430)
S4835

>  <Name> (1,430)
Aceclofenac

>  <Synonyms> (1,430)
Preservex, Airtal

>  <Target> (1,430)
Immunology & Inflammation related

>  <Form> (1,430)
free base

>  <CAS> (1,430)
89796-99-6

>  <URL> (1,430)
http://selleckchem.com/products/aceclofenac.html

$$$$
S4839 Mosapride.cdx
csChFnd80/07302014132D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6390    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    4.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    6.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4883    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    4.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    8.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    7.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502    8.4008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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> (1,431)
2224

>  <Formula> (1,431)
C21H25ClFN3O3

>  <MolWeight> (1,431)
421.8929032

>  <Cat> (1,431)
S4839

>  <Name> (1,431)
Mosapride

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
5-HT Receptor

>  <CAS> (1,431)
112885-41-3

>  <URL> (1,431)
http://selleckchem.com/products/mosapride.html

$$$$
S4871 Pyridoxal 5-phosphate monohydrate.cdx
csChFnd80/07302014132D

 18 17  0  0  0  0  0  0  0  0999 V2000
    4.7097    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    2.8001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4052    1.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    4.8977    0.0000 H   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  2  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
  6 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,432)
2227

>  <Formula> (1,432)
C8H12NO7P

>  <MolWeight> (1,432)
265.157141

>  <Cat> (1,432)
S4871

>  <Name> (1,432)
Pyridoxal 5-phosphate monohydrate

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
Vitamin

>  <Form> (1,432)
hydrate 

>  <CAS> (1,432)
 41468-25-1

>  <URL> (1,432)
http://selleckchem.com/products/pyridoxal-phosphate-monohydrate.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/07302014132D

 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> (1,433)
2232

>  <Formula> (1,433)
C7H16N4O4S2

>  <MolWeight> (1,433)
284.35634

>  <Cat> (1,433)
S4885

>  <Name> (1,433)
Taurolidine

>  <Synonyms> (1,433)
Taurolin, Tauroline, Tauroflex

>  <Target> (1,433)
Anti-infection

>  <Form> (1,433)
free base

>  <CAS> (1,433)
19388-87-5

>  <URL> (1,433)
http://selleckchem.com/products/taurolidine.html

$$$$
S4893 Cytosine.cdx
csChFnd80/07302014132D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4245    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    4.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    0.6802    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
  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
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,434)
2235

>  <Formula> (1,434)
C4H5N3O

>  <MolWeight> (1,434)
111.102

>  <Cat> (1,434)
S4893

>  <Name> (1,434)
Cytosine

>  <Synonyms> (1,434)
4-Amino-2-hydroxypyrimidine, Cytosinimine

>  <Target> (1,434)
Others

>  <Form> (1,434)
free base

>  <CAS> (1,434)
71-30-7

>  <URL> (1,434)
http://selleckchem.com/products/cytosine.html

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/07302014132D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0811    2.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    4.9474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6258    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.3372    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258    5.3789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0811    5.6496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3052    6.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    6.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    7.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    7.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9062    8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    9.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2122    7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1205   10.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715   11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   12.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9502   11.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    4.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    2.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.0000    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 34  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  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  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 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
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,435)
2245

>  <Formula> (1,435)
C26H43NO6

>  <MolWeight> (1,435)
465.62272

>  <Cat> (1,435)
S4958

>  <Name> (1,435)
Glycocholic acid

>  <Synonyms> (1,435)
cholylglycine, Glycocholate

>  <Target> (1,435)
Others

>  <Form> (1,435)
free base

>  <CAS> (1,435)
475-31-0

>  <URL> (1,435)
http://selleckchem.com/products/glycocholic-acid.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/07302014132D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.7115    3.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    5.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0768    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    3.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    6.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    6.4224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    7.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    7.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    6.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104    7.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1330    6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3443    5.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    6.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3443    4.1965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7687    5.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    7.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1336    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  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 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  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  1  0  0  0  0
 24 20  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
 26 27  1  0  0  0  0
 27 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
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,436)
2253

>  <Formula> (1,436)
C27H31N7OS

>  <MolWeight> (1,436)
501.64634

>  <Cat> (1,436)
S4975

>  <Name> (1,436)
Fimasartan

>  <Synonyms> (1,436)
Kanarb

>  <Target> (1,436)
RAAS

>  <Form> (1,436)
free base

>  <CAS> (1,436)
247257-48-3

>  <URL> (1,436)
http://selleckchem.com/products/fimasartan.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/07302014132D

 45 49  0  0  0  0  0  0  0  0999 V2000
   12.3119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    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> (1,437)
2254

>  <Formula> (1,437)
C34H38N3O7P

>  <MolWeight> (1,437)
631.655181

>  <Cat> (1,437)
S4977

>  <Name> (1,437)
Efonidipine

>  <Synonyms> (1,437)
NZ-105

>  <Target> (1,437)
Calcium Channel

>  <Form> (1,437)
free base

>  <CAS> (1,437)
111011-63-3

>  <URL> (1,437)
http://selleckchem.com/products/efonidipine.html

$$$$
S5019 Indobufen.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,438)
2256

>  <Formula> (1,438)
C18H17NO3

>  <MolWeight> (1,438)
295.33248

>  <Cat> (1,438)
S5019

>  <Name> (1,438)
Indobufen

>  <Synonyms> (1,438)
Ibustrin, K 3920

>  <Target> (1,438)
Others

>  <Form> (1,438)
free base

>  <CAS> (1,438)
63610-08-2

>  <URL> (1,438)
http://selleckchem.com/products/indobufen.html

$$$$
S4847 Faropenem Sodium.cdx
csChFnd80/07302014132D

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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,439)
2257

>  <Formula> (1,439)
C12H14NNaO5S

>  <MolWeight> (1,439)
307.29803

>  <Cat> (1,439)
S4847

>  <Name> (1,439)
Faropenem Sodium

>  <Synonyms> (1,439)
N/A

>  <Target> (1,439)
Anti-infection

>  <CAS> (1,439)
122547-49-3

>  <URL> (1,439)
http://selleckchem.com/products/faropenem-sodium.html

$$$$
S4883 Lynestrenol.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,440)
2259

>  <Formula> (1,440)
C20H28O

>  <MolWeight> (1,440)
284.43572

>  <Cat> (1,440)
S4883

>  <Name> (1,440)
Lynestrenol

>  <Synonyms> (1,440)
Ethinylestrenol

>  <Target> (1,440)
Estrogen/progestogen Receptor

>  <Form> (1,440)
free base

>  <CAS> (1,440)
52-76-6

>  <URL> (1,440)
http://selleckchem.com/products/lynestrenol.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/07302014132D

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 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,441)
2260

>  <Formula> (1,441)
C25H36Cl2N2O3

>  <MolWeight> (1,441)
483.47094

>  <Cat> (1,441)
S5020

>  <Name> (1,441)
Tilorone dihydrochloride

>  <Synonyms> (1,441)
N/A

>  <Target> (1,441)
Anti-infection

>  <Form> (1,441)
dihydrochloride 

>  <CAS> (1,441)
27591-69-1

>  <URL> (1,441)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/07302014132D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,442)
2261

>  <Formula> (1,442)
C18H27NO3

>  <MolWeight> (1,442)
305.41188

>  <Cat> (1,442)
S1990

>  <Name> (1,442)
Capsaicin

>  <Synonyms> (1,442)
Qutenza, Vanilloid

>  <Target> (1,442)
Others

>  <CAS> (1,442)
404-86-4

>  <URL> (1,442)
http://www.selleckchem.com/products/Capsaicin(Qutenza).html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/07302014132D

 79 78  0  0  0  0  0  0  0  0999 V2000
    2.8936    5.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    4.4015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    7.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    3.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    3.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    2.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1314    2.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6475    7.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    6.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    9.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128    6.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    7.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    5.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128    8.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8252    0.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6128    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4003    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4003    0.7729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.8252    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0376    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0336    6.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3336    7.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5336    5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1336    5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0336    8.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.8794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6794    6.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9794    7.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9794    5.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6794    8.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5335    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.5335    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9502    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.9502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1627    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3129    0.0000    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  1  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  3  5  1  0  0  0  0
 10  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  1  0  0  0  0
  5  7  2  0  0  0  0
  6 16  1  6  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  6  0  0  0
 12 11  1  0  0  0  0
 12 18  1  1  0  0  0
 13 14  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 20  2  0  0  0  0
 27 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 22 30  1  0  0  0  0
 29 24  1  0  0  0  0
 28 25  2  0  0  0  0
 26 28  1  0  0  0  0
 29 26  2  0  0  0  0
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 37 33  1  0  0  0  0
 38 33  1  0  0  0  0
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 35 36  1  0  0  0  0
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 41 40  1  0  0  0  0
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 47 40  1  0  0  0  0
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 45 41  1  0  0  0  0
 42 46  1  0  0  0  0
 42 50  1  0  0  0  0
 49 44  1  0  0  0  0
 48 45  2  0  0  0  0
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 49 46  2  0  0  0  0
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 50 52  2  0  0  0  0
 54 53  1  0  0  0  0
 56 53  2  0  0  0  0
 60 53  1  0  0  0  0
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 58 54  1  0  0  0  0
 55 59  1  0  0  0  0
 55 63  1  0  0  0  0
 62 57  1  0  0  0  0
 61 58  2  0  0  0  0
 59 61  1  0  0  0  0
 62 59  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 67 66  1  0  0  0  0
 70 66  1  0  0  0  0
 71 66  1  0  0  0  0
 69 67  1  0  0  0  0
 68 69  1  0  0  0  0
 72 69  1  0  0  0  0
 74 73  1  0  0  0  0
 77 73  1  0  0  0  0
 78 73  1  0  0  0  0
 76 74  1  0  0  0  0
 75 76  1  0  0  0  0
 79 76  1  0  0  0  0
M  END
>  <Mol_ID> (1,443)
2267

>  <Formula> (1,443)
C52H78N10O17

>  <MolWeight> (1,443)
1115.23252

>  <Cat> (1,443)
S5016

>  <Name> (1,443)
Isoprinosine

>  <Synonyms> (1,443)
inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (1,443)
Anti-infection,Immunology & Inflammation rel

>  <Form> (1,443)
salt

>  <CAS> (1,443)
36703-88-5

>  <URL> (1,443)
http://selleckchem.com/products/isoprinosine.html

$$$$
Sodium valproate.cdx
csChFnd80/07302014132D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,444)
2268

>  <Formula> (1,444)
C8H15NaO2

>  <MolWeight> (1,444)
166.19327

>  <Cat> (1,444)
S1168

>  <Name> (1,444)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (1,444)
N/A 

>  <Target> (1,444)
GABA Receptor, HDAC

>  <CAS> (1,444)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (1,444)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
Clindamycin.cdx
csChFnd80/07302014132D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  2  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
    4.8455    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,445)
2277

>  <Formula> (1,445)
C18H33ClN2O5S

>  <MolWeight> (1,445)
424.98302

>  <Cat> (1,445)
S2830

>  <Name> (1,445)
Clindamycin

>  <Synonyms> (1,445)
N/A

>  <Target> (1,445)
Others

>  <CAS> (1,445)
18323-44-9

>  <URL> (1,445)
http://selleckchem.com/products/clindamycin.html

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,446)
2278

>  <Formula> (1,446)
C18H34Cl2N2O5S

>  <MolWeight> (1,446)
461.44396

>  <Cat> (1,446)
S2457

>  <Name> (1,446)
Clindamycin HCl 

>  <Target> (1,446)
50S ribosomal 

>  <Form> (1,446)
hydrochloride

>  <CAS> (1,446)
21462-39-5 

>  <URL> (1,446)
http://www.selleckchem.com/products/Clindamycin-

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,447)
2279

>  <Formula> (1,447)
C34H64Cl2N2O6S

>  <MolWeight> (1,447)
699.85276

>  <Cat> (1,447)
S2596

>  <Name> (1,447)
Clindamycin palmitate HCl

>  <Synonyms> (1,447)
N/A

>  <Target> (1,447)
Others

>  <Form> (1,447)
hydrochloride

>  <CAS> (1,447)
25507-04-4 

>  <URL> (1,447)
http://selleckchem.com/products/clindamycin-palmitate-hcl.html

$$$$
GW 5074.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,448)
2280

>  <Formula> (1,448)
C15H8Br2INO2

>  <MolWeight> (1,448)
520.94199

>  <Cat> (1,448)
S2872

>  <Name> (1,448)
GW5074

>  <Synonyms> (1,448)
N/A

>  <Target> (1,448)
Raf

>  <Form> (1,448)
free base

>  <CAS> (1,448)
220904-83-6

>  <URL> (1,448)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/07302014132D

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 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> (1,449)
2281

>  <Formula> (1,449)
C20H28O2

>  <MolWeight> (1,449)
300.43512

>  <Cat> (1,449)
S1379

>  <Name> (1,449)
Isotretinoin 

>  <Synonyms> (1,449)
13-cis retinoic acid

>  <Target> (1,449)
hydroxylase

>  <Form> (1,449)
free base

>  <CAS> (1,449)
4759-48-2

>  <URL> (1,449)
http://www.selleckchem.com/products/Isotretinoin.html

$$$$
Ulipristal acetate.cdx
csChFnd80/07302014132D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1708    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1608    4.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5131    4.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  3  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  6  0  0  0
  5 29  1  1  0  0  0
  3 30  1  1  0  0  0
  4 31  1  6  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,450)
2282

>  <Formula> (1,450)
C30H37NO4

>  <MolWeight> (1,450)
475.61908

>  <Cat> (1,450)
S3081

>  <Name> (1,450)
Ulipristal acetate

>  <Synonyms> (1,450)
CDB-2914

>  <Target> (1,450)
Estrogen/progestogen Receptor

>  <CAS> (1,450)
126784-99-4

>  <URL> (1,450)
http://selleckchem.com/products/ulipristal.html

$$$$
spiramycin.cdx
csChFnd80/07302014132D

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  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
    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
    4.8497    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  1  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  1  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
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  2  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
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  2  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
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1869    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5392    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6741    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  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  3  1  0  0  0  0
  5 22  1  6  0  0  0
  4 23  1  6  0  0  0
 21 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  6  0  0  0
 28 22  1  1  0  0  0
 29 27  1  6  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  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 29 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 29  1  0  0  0  0
 31 40  1  1  0  0  0
 32 41  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 38 44  1  6  0  0  0
 37 45  1  1  0  0  0
 46 45  1  6  0  0  0
 36 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 35 50  1  1  0  0  0
 46 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 46  1  0  0  0  0
 54 56  1  1  0  0  0
 53 57  1  6  0  0  0
 52 58  1  1  0  0  0
 52 59  1  6  0  0  0
M  END
>  <Mol_ID> (1,451)
2283

>  <Formula> (1,451)
C43H74N2O14

>  <MolWeight> (1,451)
843.05266

>  <Cat> (1,451)
S4082

>  <Name> (1,451)
spiramycin

>  <Synonyms> (1,451)
Formacidine

>  <Target> (1,451)
Anti-infection

>  <CAS> (1,451)
8025-81-8

>  <URL> (1,451)
http://selleckchem.com/products/spiramycin.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/07302014132D

 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
    1.2082    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  1  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
   10.8909    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3695    4.1903    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7902    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    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
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M  END
>  <Mol_ID> (1,452)
2284

>  <Formula> (1,452)
C29H36O15

>  <MolWeight> (1,452)
624.58714

>  <Cat> (1,452)
S2323

>  <Name> (1,452)
Methyl-Hesperidin

>  <Form> (1,452)
free base

>  <CAS> (1,452)
 11013-97-1

$$$$
SNS-314 Mesylate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,453)
2285

>  <Formula> (1,453)
C19H19ClN6O4S3

>  <MolWeight> (1,453)
527.03996

>  <Cat> (1,453)
S1154

>  <Name> (1,453)
SNS-314 Mesylate

>  <Synonyms> (1,453)
N/A

>  <Target> (1,453)
Aurora Kinase

>  <Form> (1,453)
Mesylate

>  <CAS> (1,453)
1146618-41-8

>  <URL> (1,453)
http://www.selleckchem.com/products/SNS-314.html

$$$$
Propranolol HCl.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,454)
2287

>  <Formula> (1,454)
C16H22ClNO2

>  <MolWeight> (1,454)
295.80438

>  <Cat> (1,454)
S4076

>  <Name> (1,454)
Propranolol HCl

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
Adrenergic Receptor

>  <Form> (1,454)
Hydrochloride

>  <CAS> (1,454)
318-98-9

>  <URL> (1,454)
http://www.selleckchem.com/products/propranolol-hcl.html

$$$$
untitled.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,455)
2290

>  <Formula> (1,455)
C24H25ClFN5O3

>  <MolWeight> (1,455)
485.9384032

>  <Cat> (1,455)
S1019

>  <Name> (1,455)
CI-1033 (Canertinib)

>  <Synonyms> (1,455)
PD-183805 

>  <Target> (1,455)
EGFR, HER2

>  <Form> (1,455)
Free Base

>  <CAS> (1,455)
267243-28-7

>  <URL> (1,455)
http://www.selleckchem.com/products/CI-1033(Canertinib).html

$$$$
untitled.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,456)
2292

>  <Formula> (1,456)
C31H42N6O4

>  <MolWeight> (1,456)
562.70298

>  <Cat> (1,456)
S1043

>  <Name> (1,456)
Tandutinib (MLN518)

>  <Synonyms> (1,456)
CT53518

>  <Target> (1,456)
Flt

>  <Form> (1,456)
Free Base

>  <CAS> (1,456)
387867-13-2

>  <URL> (1,456)
http://www.selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,457)
2293

>  <Formula> (1,457)
C22H24BrFN4O2

>  <MolWeight> (1,457)
475.3539632

>  <Cat> (1,457)
S1046

>  <Name> (1,457)
Vandetanib (ZD6474)

>  <Synonyms> (1,457)
N/A

>  <Target> (1,457)
VEGFR

>  <Form> (1,457)
Free Base

>  <CAS> (1,457)
443913-73-3

>  <URL> (1,457)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
(R)-baclofen.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,458)
2296

>  <Formula> (1,458)
C10H12ClNO2

>  <MolWeight> (1,458)
213.66078

>  <Cat> (1,458)
S3072

>  <Name> (1,458)
(R)-baclofen

>  <Synonyms> (1,458)
N/A

>  <Target> (1,458)
GABA Receptor

>  <Form> (1,458)
Free Base

>  <CAS> (1,458)
69308-37-8

>  <URL> (1,458)
http://www.selleckchem.com/products/r-baclofen.html

$$$$
untitled.cdx
csChFnd80/07302014132D

 27 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,459)
2297

>  <Formula> (1,459)
C21H46NO4P

>  <MolWeight> (1,459)
407.568001

>  <Cat> (1,459)
S3056

>  <Name> (1,459)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (1,459)
N/A

>  <Target> (1,459)
Akt

>  <Form> (1,459)
Free Base

>  <CAS> (1,459)
58066-85-6

>  <URL> (1,459)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,460)
2298

>  <Formula> (1,460)
C7H16ClN5O4

>  <MolWeight> (1,460)
269.68604

>  <Cat> (1,460)
S2877

>  <Name> (1,460)
L-NAME HCl

>  <Synonyms> (1,460)
N/A

>  <Target> (1,460)
NOS

>  <Form> (1,460)
Hydrochloride

>  <CAS> (1,460)
51298-62-5

>  <URL> (1,460)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
Ambroxol HCl.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,461)
2299

>  <Formula> (1,461)
C13H19Br2ClN2O

>  <MolWeight> (1,461)
414.56376

>  <Cat> (1,461)
S3064

>  <Name> (1,461)
Ambroxol HCl

>  <Synonyms> (1,461)
N/A

>  <Target> (1,461)
Sodium Channel

>  <Form> (1,461)
Hydrochloride

>  <CAS> (1,461)
23828-92-4

>  <URL> (1,461)
http://www.selleckchem.com/products/ambroxol-hcl.html

$$$$
Amikacin sulfate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,462)
2303

>  <Formula> (1,462)
C22H47N5O21S2

>  <MolWeight> (1,462)
781.75948

>  <Cat> (1,462)
S3065

>  <Name> (1,462)
Amikacin disulfate

>  <Synonyms> (1,462)
BB-K8

>  <Target> (1,462)
Antifection

>  <Form> (1,462)
Sulfate

>  <CAS> (1,462)
39831-55-5

>  <URL> (1,462)
http://www.selleckchem.com/products/amikacin-sulfate.html

$$$$
Mozavaptan.cdx
csChFnd80/07302014132D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,463)
2305

>  <Formula> (1,463)
C27H29N3O2

>  <MolWeight> (1,463)
427.53806

>  <Cat> (1,463)
S2920

>  <Name> (1,463)
Mozavaptan

>  <Synonyms> (1,463)
N/A

>  <Target> (1,463)
Others

>  <Form> (1,463)
Free Base

>  <CAS> (1,463)
137975-06-5

>  <URL> (1,463)
http://www.selleckchem.com/products/mozavaptan.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,464)
2306

>  <Formula> (1,464)
C19H22ClN5O4

>  <MolWeight> (1,464)
419.86208

>  <Cat> (1,464)
S1424

>  <Name> (1,464)
Prazosin HCl

>  <Synonyms> (1,464)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (1,464)
Others

>  <Form> (1,464)
Hydrochloride

>  <CAS> (1,464)
19237-84-4

>  <URL> (1,464)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/07302014132D

  9  8  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,465)
2307

>  <Formula> (1,465)
C5H11NO2S

>  <MolWeight> (1,465)
149.21134

>  <Cat> (1,465)
S1853

>  <Name> (1,465)
Penicillamine (Cuprimine)

>  <Synonyms> (1,465)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (1,465)
Others

>  <Form> (1,465)
Free Base

>  <CAS> (1,465)
52-67-5

>  <URL> (1,465)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/07302014132D

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 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,466)
2308

>  <Formula> (1,466)
C20H18ClF2N3O3

>  <MolWeight> (1,466)
421.8250264

>  <Cat> (1,466)
S1977

>  <Name> (1,466)
Sarafloxacin HCl

>  <Synonyms> (1,466)
N/A

>  <Target> (1,466)
Antifection

>  <Form> (1,466)
Hydrochloride

>  <CAS> (1,466)
91296-87-6

>  <URL> (1,466)
http://www.selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/07302014132D

 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
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,467)
2309

>  <Formula> (1,467)
C21H31N3O5

>  <MolWeight> (1,467)
405.48794

>  <Cat> (1,467)
S2076

>  <Name> (1,467)
Lisinopril (Zestril)

>  <Synonyms> (1,467)
Prinivil

>  <Target> (1,467)
RAAS

>  <Form> (1,467)
Free Base

>  <CAS> (1,467)
83915-83-7

>  <URL> (1,467)
http://www.selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/07302014132D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,468)
2310

>  <Formula> (1,468)
C30H45NNaO7P

>  <MolWeight> (1,468)
585.644331

>  <Cat> (1,468)
S2095

>  <Name> (1,468)
Fosinopril sodium (Monopril)

>  <Synonyms> (1,468)
N/A

>  <Target> (1,468)
RAAS

>  <Form> (1,468)
Sodium Salt

>  <CAS> (1,468)
88889-14-9

>  <URL> (1,468)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Vinpocetine.cdx
csChFnd80/07302014132D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,469)
2311

>  <Formula> (1,469)
C22H26N2O2

>  <MolWeight> (1,469)
350.45404

>  <Cat> (1,469)
S2110

>  <Name> (1,469)
Vinpocetine (Cavinton)

>  <Synonyms> (1,469)
N/A

>  <Target> (1,469)
Sodium Channel

>  <Form> (1,469)
Free Base

>  <CAS> (1,469)
42971-09-5

>  <URL> (1,469)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Dichlorphenamide.cdx
csChFnd80/07302014132D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,470)
2312

>  <Formula> (1,470)
C6H6Cl2N2O4S2

>  <MolWeight> (1,470)
305.15884

>  <Cat> (1,470)
S2177

>  <Name> (1,470)
Dichlorphenamide (Diclofenamide)

>  <Synonyms> (1,470)
Diclofenamide

>  <Target> (1,470)
Others

>  <Form> (1,470)
Free Base

>  <CAS> (1,470)
120-97-8

>  <URL> (1,470)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
Tobramycin.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,471)
2313

>  <Formula> (1,471)
C18H37N5O9

>  <MolWeight> (1,471)
467.51448

>  <Cat> (1,471)
S2514

>  <Name> (1,471)
Tobramycin

>  <Synonyms> (1,471)
N/A

>  <Target> (1,471)
Antifection

>  <Form> (1,471)
Free Base

>  <CAS> (1,471)
32986-56-4

>  <URL> (1,471)
http://www.selleckchem.com/products/Tobramycin(free-base).html

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/07302014132D

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HCl

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1404-93-9 

>  <URL> (1,472)
http://www.selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

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Inulin.cdx
csChFnd80/07302014132D

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Free Base

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9005-80-5

>  <URL> (1,473)
http://www.selleckchem.com/products/inulin.html

$$$$
RELENZA (zanamivir).cdx
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C12H20N4O7

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139110-80-8

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Antifection

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Free Base

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139110-80-8

>  <URL> (1,474)
http://www.selleckchem.com/products/zanamivir-relenza.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/07302014132D

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Pim

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Free Base

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438190-29-5

>  <URL> (1,475)
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GSK2636771.cdx
csChFnd80/07302014132D

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1372540-25-4

>  <URL> (1,476)
http://www.selleckchem.com/products/gsk2636771.html

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csChFnd80/07302014132D

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    3.6331    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    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
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,477)
2322

>  <Formula> (1,477)
C24H27N5O3

>  <MolWeight> (1,477)
433.50288

>  <Cat> (1,477)
S8001

>  <Name> (1,477)
ACY-1215

>  <Synonyms> (1,477)
N/A

>  <Target> (1,477)
HDAC

>  <Form> (1,477)
Free Base

>  <CAS> (1,477)
1316214-52-4

>  <URL> (1,477)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,478)
2323

>  <Formula> (1,478)
C18H16ClN3O2

>  <MolWeight> (1,478)
341.79154

>  <Cat> (1,478)
S8003

>  <Name> (1,478)
PQ 401

>  <Synonyms> (1,478)
N/A

>  <Target> (1,478)
IGF-1R

>  <Form> (1,478)
Free Base

>  <CAS> (1,478)
196868-63-0

>  <URL> (1,478)
http://www.selleckchem.com/products/pq-401.html

$$$$

csChFnd80/07302014132D

 37 40  0  0  0  0  0  0  0  0999 V2000
    8.2594    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.7702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.8147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 11  1  0  0  0  0
  4  7  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  1  0  0  0  0
 31 34  1  0  0  0  0
 36 37  1  0  0  0  0
 30 36  1  0  0  0  0
 19 23  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,479)
2326

>  <Formula> (1,479)
C24H22F3N5O5

>  <MolWeight> (1,479)
517.4571896

>  <Cat> (1,479)
S8015

>  <Name> (1,479)
CEP-32496

>  <Synonyms> (1,479)
N/A

>  <Target> (1,479)
Raf

>  <Form> (1,479)
Free Base

>  <CAS> (1,479)
1188910-76-0

>  <URL> (1,479)
http://www.selleckchem.com/products/cep-32496.html

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/07302014132D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.1765    7.5414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8962    8.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3030    8.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0142    7.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978    6.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8697    6.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0801    8.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3991    7.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8270    9.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0931    6.6641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052    7.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4842    6.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5655    5.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004    4.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    6.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    7.5276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    8.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880    8.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7765    7.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768    4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    2.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    3.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    5.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    5.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4759    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7175    2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9299    2.7735    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0868    3.4124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 16 21  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
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 15 22  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 34  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 14 29  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,480)
2327

>  <Formula> (1,480)
C25H26Cl3N7O

>  <MolWeight> (1,480)
546.87924

>  <Cat> (1,480)
S8012

>  <Name> (1,480)
CP-945598 HCl

>  <Synonyms> (1,480)
N/A

>  <Target> (1,480)
Cannabinoid Receptor

>  <Form> (1,480)
Hydrochloride

>  <CAS> (1,480)
686347-12-6

>  <URL> (1,480)
http://www.selleckchem.com/products/cp-945598-hcl.html

$$$$
TAK-438.cdx
csChFnd80/07302014132D

 32 33  0  0  0  0  0  0  0  0999 V2000
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Potassium Channel

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Fumarate

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1260141-27-2

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csChFnd80/07302014132D

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N/A

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5-HT Receptor

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960203-27-4

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PPAR

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Free Base

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317318-84-6

>  <URL> (1,483)
http://www.selleckchem.com/products/gw0742.html

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AZD5363.cdx
csChFnd80/07302014132D

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Akt

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1143532-39-1

>  <URL> (1,484)
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  1 10  2  0  0  0  0
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 17 18  1  0  0  0  0
  8 17  1  0  0  0  0
 19 20  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,485)
2335

>  <Formula> (1,485)
C16H14N2O2

>  <MolWeight> (1,485)
266.29456

>  <Cat> (1,485)
S8024

>  <Name> (1,485)
Tyrphostin AG 1296 (AG 1296)

>  <Synonyms> (1,485)
N/A

>  <Target> (1,485)
PDGFR

>  <Form> (1,485)
Free Base

>  <CAS> (1,485)
146535-11-7

>  <URL> (1,485)
http://www.selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

$$$$
Plerixafor.cdx
csChFnd80/07302014132D

 36 38  0  0  0  0  0  0  0  0999 V2000
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    5.0700    6.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8539    6.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0013    3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29  2  1  0  0  0  0
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 35  3  1  0  0  0  0
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 23  5  1  0  0  0  0
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 24  6  1  0  0  0  0
  7 28  1  0  0  0  0
 34  7  1  0  0  0  0
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 33  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 33 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,486)
2337

>  <Formula> (1,486)
C28H54N8

>  <MolWeight> (1,486)
502.78196

>  <Cat> (1,486)
S8030

>  <Name> (1,486)
Plerixafor

>  <Synonyms> (1,486)
N/A

>  <Target> (1,486)
CXCR

>  <Form> (1,486)
Free Base

>  <CAS> (1,486)
110078-46-1

>  <URL> (1,486)
http://www.selleckchem.com/products/plerixafor.html

$$$$
Pemirolast potassium.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8493    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6308    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    4.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4217    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    2.2957    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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
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 10 11  2  0  0  0  0
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,487)
2339

>  <Formula> (1,487)
C10H7KN6O

>  <MolWeight> (1,487)
266.30048

>  <Cat> (1,487)
S4008

>  <Name> (1,487)
Pemirolast (BMY 26517) potassium

>  <Synonyms> (1,487)
TWT-8152

>  <Target> (1,487)
Histamine Receptor

>  <Form> (1,487)
Potassium

>  <CAS> (1,487)
100299-08-9

>  <URL> (1,487)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/07302014132D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.8538    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4639    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9582    1.3983    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
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,488)
2340

>  <Formula> (1,488)
FNa2O3P

>  <MolWeight> (1,488)
143.9499042

>  <Cat> (1,488)
S4013

>  <Name> (1,488)
Sodium Monofluorophosphate

>  <Synonyms> (1,488)
Sodium Fluorophosphate

>  <Target> (1,488)
Others
phosphatase

>  <Form> (1,488)
Disodium salt

>  <CAS> (1,488)
10163-15-2

>  <URL> (1,488)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
IPI-145.cdx
csChFnd80/07302014132D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  6 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  1  6  0  0  0
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 26 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,489)
2341

>  <Formula> (1,489)
C22H17ClN6O

>  <MolWeight> (1,489)
416.86298

>  <Cat> (1,489)
S7028

>  <Name> (1,489)
Duvelisib (IPI-145, INK1197)

>  <Synonyms> (1,489)
N/A

>  <Target> (1,489)
PI3K

>  <Form> (1,489)
Free Base

>  <CAS> (1,489)
1201438-56-3

>  <URL> (1,489)
http://www.selleckchem.com/products/ipi-145-ink1197.html

$$$$
netilmicin sulfate.cdx
csChFnd80/07302014132D

 91 90  0  0  0  0  0  0  0  0999 V2000
    4.0125   20.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   18.9312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1468   18.1823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5351   19.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   18.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2443   18.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2985   20.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099   20.8023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4227   16.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,490)
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>  <Formula> (1,490)
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>  <MolWeight> (1,490)
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>  <Cat> (1,490)
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>  <Name> (1,490)
Netilmicin Sulfate

>  <Synonyms> (1,490)
N/A

>  <Target> (1,490)
Antifection

>  <Form> (1,490)
Sulfate

>  <CAS> (1,490)
7664-93-9

>  <URL> (1,490)
http://www.selleckchem.com/products/netilmicin-sulfate.html

$$$$
ABT-199.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,491)
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>  <Formula> (1,491)
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>  <MolWeight> (1,491)
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>  <Cat> (1,491)
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>  <Name> (1,491)
Venetoclax (ABT-199, GDC-0199)

>  <Synonyms> (1,491)
N/A

>  <Target> (1,491)
Bcl-2

>  <Form> (1,491)
Free Base

>  <CAS> (1,491)
1257044-40-8

>  <URL> (1,491)
http://www.selleckchem.com/products/abt-199.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,492)
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>  <Formula> (1,492)
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>  <MolWeight> (1,492)
806.9408464

>  <Cat> (1,492)
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>  <Name> (1,492)
Birinapant (TL32711)

>  <Synonyms> (1,492)
N/A

>  <Target> (1,492)
Caspase

>  <Form> (1,492)
Free Base

>  <CAS> (1,492)
1260251-31-7

>  <URL> (1,492)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,493)
2350

>  <Formula> (1,493)
C25H32N4O7S

>  <MolWeight> (1,493)
532.60918

>  <Cat> (1,493)
S7049

>  <Name> (1,493)
Oprozomib (ONX 0912)

>  <Synonyms> (1,493)
N/A

>  <Target> (1,493)
Proteasome

>  <Form> (1,493)
Free Base

>  <CAS> (1,493)
935888-69-0

>  <URL> (1,493)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,494)
2351

>  <Formula> (1,494)
C26H27F3N2O6

>  <MolWeight> (1,494)
520.4975896

>  <Cat> (1,494)
S7059

>  <Name> (1,494)
VX-661

>  <Synonyms> (1,494)
N/A

>  <Target> (1,494)
CFTR

>  <Form> (1,494)
Free Base

>  <CAS> (1,494)
1152311-62-0

>  <URL> (1,494)
http://www.selleckchem.com/products/vx-661.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/07302014132D

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    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
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 20 15  1  0  0  0  0
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  1 27  1  1  0  0  0
  3 28  1  1  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,495)
2352

>  <Formula> (1,495)
C23H27ClO7

>  <MolWeight> (1,495)
450.90928

>  <Cat> (1,495)
S8022

>  <Name> (1,495)
Empagliflozin (BI10773)

>  <Synonyms> (1,495)
N/A

>  <Target> (1,495)
SGLT

>  <Form> (1,495)
Free Base

>  <CAS> (1,495)
864070-44-0

>  <URL> (1,495)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

$$$$
Tariquidar.cdx
csChFnd80/07302014132D

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 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 38  1  0  0  0  0
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 42 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,496)
2356

>  <Formula> (1,496)
C38H38N4O6

>  <MolWeight> (1,496)
646.73152

>  <Cat> (1,496)
S8028

>  <Name> (1,496)
Tariquidar

>  <Synonyms> (1,496)
N/A

>  <Target> (1,496)
P-gp

>  <Form> (1,496)
Free Base

>  <CAS> (1,496)
206873-63-4

>  <URL> (1,496)
http://www.selleckchem.com/products/tariquidar.html

$$$$
Flavoxate HCL.cdx
csChFnd80/07302014132D

 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
    1.1982    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,497)
2360

>  <Formula> (1,497)
C24H26ClNO4

>  <MolWeight> (1,497)
427.92054

>  <Cat> (1,497)
S4027

>  <Name> (1,497)
Flavoxate HCl

>  <Synonyms> (1,497)
N/A

>  <Target> (1,497)
AChR

>  <Form> (1,497)
hydrochloride

>  <CAS> (1,497)
3717-88-2

>  <URL> (1,497)
http://www.selleckchem.com/products/flavoxate-hcl.html

$$$$
Mildronate.cdx
csChFnd80/07302014132D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,498)
2362

>  <Formula> (1,498)
C6H15N2O2+

>  <MolWeight> (1,498)
147.1955

>  <Cat> (1,498)
S4130

>  <Name> (1,498)
Mildronate

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
Hydroxylase

>  <Form> (1,498)
Free Base

>  <CAS> (1,498)
76144-81-5

>  <URL> (1,498)
https://www.selleckchem.com/products/mildronate.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/07302014132D

 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
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M  END
>  <Mol_ID> (1,499)
2363

>  <Formula> (1,499)
C14H34Cl2N2O6

>  <MolWeight> (1,499)
397.33556

>  <Cat> (1,499)
S4121

>  <Name> (1,499)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (1,499)
Suxamethonium Chloride Dihydrate

>  <Target> (1,499)
AChR

>  <Form> (1,499)
Chloride

>  <CAS> (1,499)
6101-15-1

>  <URL> (1,499)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,500)
2364

>  <Formula> (1,500)
C24H40N2O10S

>  <MolWeight> (1,500)
548.6468

>  <Cat> (1,500)
S4127

>  <Name> (1,500)
Terbutaline Sulfate

>  <Synonyms> (1,500)
N/A

>  <Target> (1,500)
Adrenergic Receptor

>  <Form> (1,500)
Sulfate

>  <CAS> (1,500)
23031-32-5 

>  <URL> (1,500)
https://www.selleckchem.com/products/terbutaline-sulfate.html

$$$$
AMG-517.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,501)
2365

>  <Formula> (1,501)
C20H13F3N4O2S

>  <MolWeight> (1,501)
430.4030296

>  <Cat> (1,501)
S7115

>  <Name> (1,501)
AMG-517

>  <Synonyms> (1,501)
N/A

>  <Target> (1,501)
TRPV

>  <Form> (1,501)
Free Base

>  <CAS> (1,501)
659730-32-2

>  <URL> (1,501)
https://www.selleckchem.com/products/amg-517.html

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,502)
2366

>  <Formula> (1,502)
C19H20Br2N6O4S

>  <MolWeight> (1,502)
588.2729

>  <Cat> (1,502)
S8051

>  <Name> (1,502)
Macitentan

>  <Synonyms> (1,502)
ACT-064992

>  <Target> (1,502)
Endothelin Receptor

>  <Form> (1,502)
Free Base

>  <CAS> (1,502)
441798-33-0

>  <URL> (1,502)
https://www.selleckchem.com/products/macitentan.html

$$$$
Zebularine.cdx
csChFnd80/07302014132D

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Zebularine

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N/A

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DNA Methyltransferase

>  <Form> (1,503)
Free Base

>  <CAS> (1,503)
654065

>  <URL> (1,503)
https://www.selleckchem.com/products/zebularine.html

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GSK3787.cdx
csChFnd80/07302014132D

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GSK3787

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N/A

>  <Target> (1,504)
PPAR

>  <Form> (1,504)
Free Base

>  <CAS> (1,504)
188591-46-0

>  <URL> (1,504)
https://www.selleckchem.com/products/gsk3787.html

$$$$
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GDC-0349

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RG7603

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mTOR

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Free Base

>  <CAS> (1,505)
1207360-89-1

>  <URL> (1,505)
https://www.selleckchem.com/products/gdc-0349.html

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AZD 2461.cdx
csChFnd80/07302014132D

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PARP

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1174043-16-3

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https://www.selleckchem.com/products/azd2461.html

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IAP

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550-24-3

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614.2017

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S1108

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TAE684 (NVP-TAE684)

>  <Synonyms> (1,508)
N/A 

>  <Target> (1,508)
ALK 

>  <Form> (1,508)
Free Base

>  <CAS> (1,508)
761439-42-3

>  <URL> (1,508)
http://www.selleckchem.com/products/NVP-TAE684.html

$$$$
SGX-523 .cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,509)
2375

>  <Formula> (1,509)
C18H13N7S

>  <MolWeight> (1,509)
359.40772

>  <Cat> (1,509)
S1112

>  <Name> (1,509)
SGX-523

>  <Synonyms> (1,509)
N/A

>  <Target> (1,509)
c-Met 

>  <Form> (1,509)
Free Base

>  <CAS> (1,509)
1022150-57-7

>  <URL> (1,509)
http://www.selleckchem.com/products/SGX-523.html

$$$$
s1023.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,510)
2377

>  <Formula> (1,510)
C22H24ClN3O4

>  <MolWeight> (1,510)
429.89666

>  <Cat> (1,510)
S1023

>  <Name> (1,510)
Erlotinib(OSI-744)

>  <Synonyms> (1,510)
(CP358774, NSC 718781) HCl

>  <Target> (1,510)
EGFR

>  <Form> (1,510)
Hydrochloride

>  <CAS> (1,510)
183319-69-9

>  <URL> (1,510)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$

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>  <Mol_ID> (1,511)
2378

>  <Formula> (1,511)
C20H19N5Na2O6

>  <MolWeight> (1,511)
471.3743

>  <Cat> (1,511)
S1135

>  <Name> (1,511)
Pemetrexed

>  <Synonyms> (1,511)
LY-231514

>  <Target> (1,511)
DHFR, DNA/RNA Synthesis

>  <Form> (1,511)
Disodium salt

>  <CAS> (1,511)
150399-23-8

>  <URL> (1,511)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/07302014132D

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    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
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    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 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> (1,512)
2379

>  <Formula> (1,512)
C9H12ClF2N3O4

>  <MolWeight> (1,512)
299.6590864

>  <Cat> (1,512)
S1149

>  <Name> (1,512)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (1,512)
Gemzar

>  <Target> (1,512)
DNA/RNA Synthesis

>  <Form> (1,512)
Hydrochloride

>  <CAS> (1,512)
122111-03-9

>  <URL> (1,512)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/07302014132D

 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
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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
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 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
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 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,513)
2380

>  <Formula> (1,513)
C16H15BrClN5O4S

>  <MolWeight> (1,513)
488.7434

>  <Cat> (1,513)
S1205

>  <Name> (1,513)
PIK-75 

>  <Synonyms> (1,513)
N/A

>  <Target> (1,513)
PI3K, DNA-PK

>  <Form> (1,513)
Hydrochloride

>  <CAS> (1,513)
372196-77-5

>  <URL> (1,513)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/07302014132D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  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
  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
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 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> (1,514)
2381

>  <Formula> (1,514)
C14H16N4

>  <MolWeight> (1,514)
240.30364

>  <Cat> (1,514)
S1211

>  <Name> (1,514)
Imiquimod

>  <Synonyms> (1,514)
Aldara

>  <Target> (1,514)
Immunology & Inflammation related

>  <Form> (1,514)
Free Base

>  <CAS> (1,514)
99011-02-6

>  <URL> (1,514)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/07302014132D

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
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   10.7543    6.3146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   13.1876    6.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,515)
2382

>  <Formula> (1,515)
C55H85N17O25S4

>  <MolWeight> (1,515)
1512.6223

>  <Cat> (1,515)
S1214

>  <Name> (1,515)
Bleomycin sulfate

>  <Synonyms> (1,515)
Blenoxane

>  <Target> (1,515)
DNA/RNA Synthesis

>  <Form> (1,515)
Sulfate

>  <CAS> (1,515)
9041-93-4

>  <URL> (1,515)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
Carboplatin.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,516)
2383

>  <Formula> (1,516)
C6H12N2O4Pt

>  <MolWeight> (1,516)
371.24848

>  <Cat> (1,516)
S1215

>  <Name> (1,516)
Carboplatin

>  <Synonyms> (1,516)
Paraplatin

>  <Target> (1,516)
DNA/RNA Synthesis

>  <Form> (1,516)
Free Base

>  <CAS> (1,516)
41575-94-4

>  <URL> (1,516)
http://www.selleckchem.com/products/Carboplatin.html

$$$$
S1037.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,517)
2385

>  <Formula> (1,517)
C25H52NO4P

>  <MolWeight> (1,517)
461.658441

>  <Cat> (1,517)
S1037

>  <Name> (1,517)
Perifosine (KRX-0401)

>  <Synonyms> (1,517)
NSC639966

>  <Target> (1,517)
Akt

>  <Form> (1,517)
Free Base

>  <CAS> (1,517)
157716-52-4

>  <URL> (1,517)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/07302014132D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,518)
2386

>  <Formula> (1,518)
C20H16N2O4

>  <MolWeight> (1,518)
348.35204

>  <Cat> (1,518)
S1288

>  <Name> (1,518)
Camptothecin

>  <Synonyms> (1,518)
N/A

>  <Target> (1,518)
Topoisomerase

>  <Form> (1,518)
Free Base

>  <CAS> (1,518)
2114454

>  <URL> (1,518)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Oxibendazole.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,519)
2387

>  <Formula> (1,519)
C12H15N3O3

>  <MolWeight> (1,519)
249.2658

>  <Cat> (1,519)
S1851

>  <Name> (1,519)
Oxibendazole

>  <Synonyms> (1,519)
N/A

>  <Target> (1,519)
Others

>  <Form> (1,519)
Free Base

>  <CAS> (1,519)
20559-55-1

>  <URL> (1,519)
http://www.selleckchem.com/products/oxibendazole.html

$$$$
Irsogladine.cdx
csChFnd80/07302014132D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,520)
2389

>  <Formula> (1,520)
C9H7Cl2N5

>  <MolWeight> (1,520)
256.09138

>  <Cat> (1,520)
S1929

>  <Name> (1,520)
Irsogladine

>  <Synonyms> (1,520)
N/A

>  <Target> (1,520)
AChR,PDE

>  <Form> (1,520)
Free Base

>  <CAS> (1,520)
57381-26-7

>  <URL> (1,520)
http://www.selleckchem.com/products/Irsogladine-maleate.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/07302014132D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,521)
2391

>  <Formula> (1,521)
C3H9NNa2O7P2

>  <MolWeight> (1,521)
279.033122

>  <Cat> (1,521)
S1311

>  <Name> (1,521)
Pamidronate Disodium

>  <Synonyms> (1,521)
Aredia

>  <Target> (1,521)
Others

>  <Form> (1,521)
Disodium salt

>  <CAS> (1,521)
57248-88-1

>  <URL> (1,521)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Ellagic acid.cdx
csChFnd80/07302014132D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,522)
2392

>  <Formula> (1,522)
C14H6O8

>  <MolWeight> (1,522)
302.19264

>  <Cat> (1,522)
S1327

>  <Name> (1,522)
Ellagic acid

>  <Synonyms> (1,522)
N/A

>  <Target> (1,522)
Topoisomerases

>  <Form> (1,522)
Free Base

>  <CAS> (1,522)
476-66-4

>  <URL> (1,522)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Gabapentin hcl.cdx
csChFnd80/07302014132D

 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 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
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    2.4150    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
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,523)
2393

>  <Formula> (1,523)
C9H18ClNO2

>  <MolWeight> (1,523)
207.69772

>  <Cat> (1,523)
S1338

>  <Name> (1,523)
Gabapentin Hydrochloride

>  <Synonyms> (1,523)
Gabarone, Neurontin

>  <Target> (1,523)
GABA Receptor

>  <Form> (1,523)
Hydrochloride

>  <CAS> (1,523)
60142-95-2

>  <URL> (1,523)
http://www.selleckchem.com/products/Gabapentin.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,524)
2394

>  <Formula> (1,524)
C17H22BrNO3

>  <MolWeight> (1,524)
368.26548

>  <Cat> (1,524)
S1339

>  <Name> (1,524)
Galanthamine hydrobromide

>  <Synonyms> (1,524)
Reminyl

>  <Target> (1,524)
AChR
mAChRs

>  <Form> (1,524)
Hydrobromide

>  <CAS> (1,524)
19453

>  <URL> (1,524)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9899    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    7.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    5.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569    2.2390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4030    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    3.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3486    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    3.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,525)
2395

>  <Formula> (1,525)
C18H25ClN4O

>  <MolWeight> (1,525)
348.8703

>  <Cat> (1,525)
S1345

>  <Name> (1,525)
Granisetron HCl

>  <Synonyms> (1,525)
Kytril

>  <Target> (1,525)
5-HT Receptor

>  <Form> (1,525)
Hydrochloride

>  <CAS> (1,525)
107007-99-8

>  <URL> (1,525)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Ketoconazole.cdx
csChFnd80/07302014132D

 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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   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
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   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
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 24 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,526)
2396

>  <Formula> (1,526)
C26H28Cl2N4O4

>  <MolWeight> (1,526)
531.43092

>  <Cat> (1,526)
S1353

>  <Name> (1,526)
Ketoconazole

>  <Synonyms> (1,526)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (1,526)
P450

>  <Form> (1,526)
Free Base

>  <CAS> (1,526)
65277-42-1

>  <URL> (1,526)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/07302014132D

 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
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,527)
2397

>  <Formula> (1,527)
C18H11N3O2S

>  <MolWeight> (1,527)
333.36384

>  <Cat> (1,527)
S1360

>  <Name> (1,527)
GSK1059615

>  <Synonyms> (1,527)
N/A

>  <Target> (1,527)
PI3K, mTOR

>  <Form> (1,527)
Free Base

>  <CAS> (1,527)
958852-01-2

>  <URL> (1,527)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
Cefoselis sulfate.cdx
csChFnd80/07302014132D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.7116    6.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4262    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6240    6.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  6  0  0  0
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 12 13  2  0  0  0  0
 12 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
 16 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 16  2  0  0  0  0
 20 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,528)
2398

>  <Formula> (1,528)
C19H24N8O10S3

>  <MolWeight> (1,528)
620.63646

>  <Cat> (1,528)
S1371

>  <Name> (1,528)
Cefoselis sulfate

>  <Synonyms> (1,528)
N/A

>  <Target> (1,528)
Others

>  <Form> (1,528)
Sulfate

>  <CAS> (1,528)
122841-12-7

>  <URL> (1,528)
http://www.selleckchem.com/products/Cefoselis-sulfate.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/07302014132D

 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
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    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
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 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> (1,529)
2399

>  <Formula> (1,529)
C10H17ClN2O4S3

>  <MolWeight> (1,529)
360.90098

>  <Cat> (1,529)
S1375

>  <Name> (1,529)
Dorzolamide HCL

>  <Synonyms> (1,529)
Trusopt, Cosopt

>  <Target> (1,529)
Carbonic Anhydrase

>  <Form> (1,529)
Hydrochloride

>  <CAS> (1,529)
130693-82-2

>  <URL> (1,529)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Mizoribine.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
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  4  9  1  6  0  0  0
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 14  6  1  0  0  0  0
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 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,530)
2400

>  <Formula> (1,530)
C9H13N3O6

>  <MolWeight> (1,530)
259.21602

>  <Cat> (1,530)
S1384

>  <Name> (1,530)
Mizoribine (Bredinin)

>  <Synonyms> (1,530)
HE 69

>  <Target> (1,530)
DNA/RNA Synthesis

>  <Form> (1,530)
Free Base

>  <CAS> (1,530)
50924-49-7

>  <URL> (1,530)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/07302014132D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.2233    4.3749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.4416    0.4594    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
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  5  7  1  0  0  0  0
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 11 13  1  0  0  0  0
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 17 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,531)
2401

>  <Formula> (1,531)
C20H32O5

>  <MolWeight> (1,531)
352.46508

>  <Cat> (1,531)
S3003

>  <Name> (1,531)
Dinoprostone

>  <Form> (1,531)
free base

>  <CAS> (1,531)
363-24-6

$$$$
Risedronate sodium.cdx
csChFnd80/07302014132D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7046    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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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  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
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,532)
2402

>  <Formula> (1,532)
C7H10NNaO7P2

>  <MolWeight> (1,532)
305.094092

>  <Cat> (1,532)
S1428

>  <Name> (1,532)
Risedronate sodium

>  <Synonyms> (1,532)
Actonel

>  <Target> (1,532)
Others

>  <Form> (1,532)
Sodium salt

>  <CAS> (1,532)
115436-72-1

>  <URL> (1,532)
http://www.selleckchem.com/products/Risedronate-sodium.html

$$$$
Varenicline tartrate.cdx
csChFnd80/07302014132D

 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
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 11 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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 25 26  2  0  0  0  0
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M  END
>  <Mol_ID> (1,533)
2403

>  <Formula> (1,533)
C17H19N3O6

>  <MolWeight> (1,533)
361.34926

>  <Cat> (1,533)
S1440

>  <Name> (1,533)
Varenicline tartrate

>  <Synonyms> (1,533)
Chantix, Champix

>  <Target> (1,533)
AChR

>  <Form> (1,533)
Tartrate

>  <CAS> (1,533)
375815-87-5

>  <URL> (1,533)
http://www.selleckchem.com/products/Varenicline-tartrate.html

$$$$
LY2228820.cdx
csChFnd80/07302014132D

 41 42  0  0  0  0  0  0  0  0999 V2000
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    3.6229   10.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1462   10.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1361    8.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,534)
2405

>  <Formula> (1,534)
C26H37FN6O6S2

>  <MolWeight> (1,534)
612.7369832

>  <Cat> (1,534)
S1494

>  <Name> (1,534)
LY2228820

>  <Synonyms> (1,534)
N/A

>  <Target> (1,534)
p38 MAPK

>  <Form> (1,534)
Dimesylate

>  <CAS> (1,534)
862507-23-1

>  <URL> (1,534)
http://www.selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/07302014132D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6289    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0938    5.8694    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
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  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 13  1  1  0  0  0
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 14 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
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M  END
>  <Mol_ID> (1,535)
2406

>  <Formula> (1,535)
C23H43N3O5

>  <MolWeight> (1,535)
441.60462

>  <Cat> (1,535)
S1506

>  <Name> (1,535)
Perindopril Erbumine (Aceon)

>  <Synonyms> (1,535)
Perindopril, Coversyl

>  <Target> (1,535)
RAAS

>  <Form> (1,535)
t-Butylamine

>  <CAS> (1,535)
107133-36-8

>  <URL> (1,535)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/07302014132D

 32 36  0  0  0  0  0  0  0  0999 V2000
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  7  8  2  0  0  0  0
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 12  7  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (1,536)
2407

>  <Formula> (1,536)
C25H28N6O

>  <MolWeight> (1,536)
428.52942

>  <Cat> (1,536)
S1507

>  <Name> (1,536)
Irbesartan (Avapro)

>  <Synonyms> (1,536)
BMS-186295, SR-47436                                                                          

>  <Target> (1,536)
RAAS

>  <Form> (1,536)
Free Base

>  <CAS> (1,536)
138402-11-6

>  <URL> (1,536)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/07302014132D

 23 25  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,537)
2408

>  <Formula> (1,537)
C16H18FN3O3

>  <MolWeight> (1,537)
319.3308232

>  <Cat> (1,537)
S1509

>  <Name> (1,537)
Norfloxacin (Norxacin)

>  <Synonyms> (1,537)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (1,537)
Others

>  <Form> (1,537)
Free Base

>  <CAS> (1,537)
70458-96-7

>  <URL> (1,537)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/07302014132D

 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
    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  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
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,538)
2409

>  <Formula> (1,538)
C8H14N3O6P

>  <MolWeight> (1,538)
279.187021

>  <Cat> (1,538)
S1516

>  <Name> (1,538)
Cidofovir (Vistide)

>  <Synonyms> (1,538)
Vistide

>  <Target> (1,538)
Others

>  <Form> (1,538)
Free Base

>  <CAS> (1,538)
113852-37-2

>  <URL> (1,538)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/07302014132D

 25 24  0  0  0  0  0  0  0  0999 V2000
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    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (1,539)
NeoProfen

>  <Target> (1,539)
COX

>  <Form> (1,539)
Lysine

>  <CAS> (1,539)
57469-77-9

>  <URL> (1,539)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
CCT129202.cdx
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>  <Name> (1,540)
CCT129202

>  <Synonyms> (1,540)
N/A

>  <Target> (1,540)
Aurora Kinase

>  <Form> (1,540)
Free Base

>  <CAS> (1,540)
942947-93-5

>  <URL> (1,540)
http://www.selleckchem.com/products/CCT129202.html

$$$$

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>  <Formula> (1,541)
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>  <MolWeight> (1,541)
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>  <Cat> (1,541)
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>  <Name> (1,541)
Abacavir sulfate

>  <Synonyms> (1,541)
N/A 

>  <Target> (1,541)
Reverse Transcriptase

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Sulfate

>  <CAS> (1,541)
188062-50-2

>  <URL> (1,541)
http://www.selleckchem.com/products/abacavir-sulfate.html

$$$$
Amikacin hydrate.cdx
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C22H45N5O14R

>  <MolWeight> (1,542)
603.6178

>  <Cat> (1,542)
S3122

>  <Name> (1,542)
Amikacin hydrate

>  <Synonyms> (1,542)
N/A 

>  <Target> (1,542)
Antifection

>  <Form> (1,542)
Hydrate

>  <CAS> (1,542)
1257517-67-1

>  <URL> (1,542)
http://www.selleckchem.com/products/amikacin-hydrate.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/07302014132D

 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
   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,543)
2415

>  <Formula> (1,543)
C23H27FN4O2

>  <MolWeight> (1,543)
410.4844832

>  <Cat> (1,543)
S1615

>  <Name> (1,543)
Risperidone (Risperdal)

>  <Synonyms> (1,543)
R 64 766, Risperdal

>  <Target> (1,543)
5-HT Receptor

>  <Form> (1,543)
Free Base

>  <CAS> (1,543)
106266-06-2

>  <URL> (1,543)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

$$$$

csChFnd80/07302014132D

 18 14  0  0  0  0  0  0  0  0999 V2000
    2.3279    4.0457    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7367    2.8617    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9064    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    2.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    5.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6589    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    3.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.2855    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    3.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7797   11.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   11.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,544)
2416

>  <Formula> (1,544)
C4H18NNaO10P2

>  <MolWeight> (1,544)
325.123712

>  <Cat> (1,544)
S1624

>  <Name> (1,544)
Alendronate sodium trihydrate

>  <Synonyms> (1,544)
N/A

>  <Target> (1,544)
Others

>  <Form> (1,544)
Sodium Salt

>  <CAS> (1,544)
121268-17-5

>  <URL> (1,544)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/07302014132D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7353    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    3.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    4.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    4.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8629    4.2659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8629    5.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943    3.8333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172    4.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943    6.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4763    6.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255    7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6446    2.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    8.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9901    7.7155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1396    7.6708    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.1784    1.1083    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  1  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 14  1  6  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 16  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
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  1  0  0  0
 17 27  1  1  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,545)
2417

>  <Formula> (1,545)
C19H20N3NaO6S

>  <MolWeight> (1,545)
441.43337

>  <Cat> (1,545)
S2563

>  <Name> (1,545)
Oxacillin sodium monohydrate

>  <Synonyms> (1,545)
N/A

>  <Target> (1,545)
Antifection

>  <Form> (1,545)
Sodium Salt & hydrate

>  <CAS> (1,545)
7240-38-2

>  <URL> (1,545)
http://www.selleckchem.com/products/Oxacillin-sodium-monohydrate.html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/07302014132D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,546)
2418

>  <Formula> (1,546)
C10H13NO4

>  <MolWeight> (1,546)
211.21452

>  <Cat> (1,546)
S1642

>  <Name> (1,546)
Methyldopa (Aldomet)

>  <Synonyms> (1,546)
Aldoril 

>  <Target> (1,546)
Others

>  <Form> (1,546)
Free Base

>  <CAS> (1,546)
555-30-6

>  <URL> (1,546)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/07302014132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,547)
2419

>  <Formula> (1,547)
C9H13N3O5

>  <MolWeight> (1,547)
243.21662

>  <Cat> (1,547)
S1648

>  <Name> (1,547)
Cytarabine

>  <Synonyms> (1,547)
N/A 

>  <Target> (1,547)
Others

>  <Form> (1,547)
Free Base

>  <CAS> (1,547)
147-94-4

>  <URL> (1,547)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/07302014132D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,548)
2420

>  <Formula> (1,548)
C16H20N4O3S

>  <MolWeight> (1,548)
348.42

>  <Cat> (1,548)
S1698

>  <Name> (1,548)
Torsemide (Demadex)

>  <Synonyms> (1,548)
Demadex

>  <Target> (1,548)
Others

>  <Form> (1,548)
Free Base

>  <CAS> (1,548)
56211-40-6

>  <URL> (1,548)
http://www.selleckchem.com/products/Torsemide(Demadex).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/07302014132D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,549)
2421

>  <Formula> (1,549)
C24H30O6

>  <MolWeight> (1,549)
414.4914

>  <Cat> (1,549)
S1707

>  <Name> (1,549)
Eplerenone

>  <Synonyms> (1,549)
Inspra

>  <Target> (1,549)
Glucocorticoid Receptor

>  <Form> (1,549)
Free Base

>  <CAS> (1,549)
107724-20-9

>  <URL> (1,549)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Deferiprone.cdx
csChFnd80/07302014132D

 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> (1,550)
2423

>  <Formula> (1,550)
C7H9NO2

>  <MolWeight> (1,550)
139.15186

>  <Cat> (1,550)
S4067

>  <Name> (1,550)
Deferiprone

>  <Synonyms> (1,550)
N/A

>  <Target> (1,550)
Others

>  <Form> (1,550)
Free Base

>  <CAS> (1,550)
30652-11-0

>  <URL> (1,550)
http://www.selleckchem.com/products/deferiprone.html

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/07302014132D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5921    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
M  END
>  <Mol_ID> (1,551)
2425

>  <Formula> (1,551)
C3H6N2O2

>  <MolWeight> (1,551)
102.09194

>  <Cat> (1,551)
S1998

>  <Name> (1,551)
D-Cycloserine

>  <Synonyms> (1,551)
Seromycin

>  <Target> (1,551)
Antifection

>  <Form> (1,551)
Free Base

>  <CAS> (1,551)
68-41-7

>  <URL> (1,551)
http://www.selleckchem.com/products/D-Cycloserine.html

$$$$
Sodium butyrate.cdx
csChFnd80/07302014132D

  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> (1,552)
2426

>  <Formula> (1,552)
C4H7NaO2

>  <MolWeight> (1,552)
110.08695

>  <Cat> (1,552)
S1999

>  <Name> (1,552)
Sodium butyrate

>  <Synonyms> (1,552)
Butyric acid sodium salt

>  <Target> (1,552)
HDAC

>  <Form> (1,552)
Sodium Salt

>  <CAS> (1,552)
156-54-7

>  <URL> (1,552)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Fudosteine.cdx
csChFnd80/07302014132D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,553)
2430

>  <Formula> (1,553)
C6H13NO3S

>  <MolWeight> (1,553)
179.23732

>  <Cat> (1,553)
S2129

>  <Name> (1,553)
Fudosteine

>  <Synonyms> (1,553)
N/A

>  <Target> (1,553)
Others

>  <Form> (1,553)
Free Base

>  <CAS> (1,553)
13189-98-5

>  <URL> (1,553)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/07302014132D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   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    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    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
  5  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
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,554)
2431

>  <Formula> (1,554)
C9H17NO2

>  <MolWeight> (1,554)
171.23678

>  <Cat> (1,554)
S2133

>  <Name> (1,554)
Gabapentin (Neurontin)

>  <Synonyms> (1,554)
Fanatrex, Gabarone, Neurontin

>  <Target> (1,554)
GABA Receptor

>  <Form> (1,554)
Free Base

>  <CAS> (1,554)
60142-96-3

>  <URL> (1,554)
http://www.selleckchem.com/products/Gabapentin(Neurontin).html

$$$$
Creatinine.cdx
csChFnd80/07302014132D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4641    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    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
    1.1326    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,555)
2432

>  <Formula> (1,555)
C4H7N3O

>  <MolWeight> (1,555)
113.11788

>  <Cat> (1,555)
S3102

>  <Name> (1,555)
Creatinine

>  <Synonyms> (1,555)
N/A 

>  <Target> (1,555)
Others

>  <Form> (1,555)
Free Base

>  <CAS> (1,555)
60-27-5

>  <URL> (1,555)
http://www.selleckchem.com/products/creatinine.html

$$$$
R 788.cdx
csChFnd80/07302014132D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4506    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
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 31 26  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> (1,556)
2434

>  <Formula> (1,556)
C23H24FN6Na2O9P

>  <MolWeight> (1,556)
624.4231642

>  <Cat> (1,556)
S2206

>  <Name> (1,556)
R935788 (Fostamatinib disodium)

>  <Synonyms> (1,556)
N/A 

>  <Target> (1,556)
Syk

>  <Form> (1,556)
Sodium Salt

>  <CAS> (1,556)
1025687-58-4

>  <URL> (1,556)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/07302014132D

 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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    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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    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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M  END
>  <Mol_ID> (1,557)
2435

>  <Formula> (1,557)
C15H18N2O

>  <MolWeight> (1,557)
242.31622

>  <Cat> (1,557)
S2251

>  <Name> (1,557)
(-)-Huperzine A (HupA)

>  <Synonyms> (1,557)
N/A

>  <Target> (1,557)
AChR & GluR

>  <Form> (1,557)
Free Base

>  <CAS> (1,557)
102518-79-6

>  <URL> (1,557)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Diosmin.cdx
csChFnd80/07302014132D

 43 47  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
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M  END
>  <Mol_ID> (1,558)
2436

>  <Formula> (1,558)
C28H32O15

>  <MolWeight> (1,558)
608.54468

>  <Cat> (1,558)
S2292

>  <Name> (1,558)
Diosmin

>  <Synonyms> (1,558)
N/A

>  <Target> (1,558)
Others

>  <Form> (1,558)
Free Base

>  <CAS> (1,558)
520-27-4

>  <URL> (1,558)
http://www.selleckchem.com/products/Diosmin.html

$$$$
Donepezil HCl.cdx
csChFnd80/07302014132D

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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,559)
2437

>  <Formula> (1,559)
C24H30ClNO3

>  <MolWeight> (1,559)
415.9529

>  <Cat> (1,559)
S2462

>  <Name> (1,559)
Donepezil HCl (Aricept)

>  <Synonyms> (1,559)
N/A 

>  <Target> (1,559)
AChR

>  <Form> (1,559)
Hydrochloride

>  <CAS> (1,559)
120011-70-3

>  <URL> (1,559)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Itraconazole.cdx
csChFnd80/07302014132D

 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> (1,560)
2438

>  <Formula> (1,560)
C35H38Cl2N8O4

>  <MolWeight> (1,560)
705.63342

>  <Cat> (1,560)
S2476

>  <Name> (1,560)
Itraconazole (Sporanox)

>  <Synonyms> (1,560)
Sporanox

>  <Target> (1,560)
P450 (e.g. CYP17)

>  <Form> (1,560)
Free Base

>  <CAS> (1,560)
84625-61-6

>  <URL> (1,560)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Neostigmine bromide.cdx
csChFnd80/07302014132D

 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> (1,561)
2439

>  <Formula> (1,561)
C12H19BrN2O2

>  <MolWeight> (1,561)
303.19546

>  <Cat> (1,561)
S2490

>  <Name> (1,561)
Neostigmine bromide (Prostigmin)

>  <Synonyms> (1,561)
Prostigmin, Vagostigmin

>  <Target> (1,561)
AChR

>  <Form> (1,561)
Bromide

>  <CAS> (1,561)
114-80-7

>  <URL> (1,561)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/07302014132D

 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> (1,562)
2440

>  <Formula> (1,562)
C13H23NO7S

>  <MolWeight> (1,562)
337.38922

>  <Cat> (1,562)
S2507

>  <Name> (1,562)
Salbutamol sulfate (Albuterol)

>  <Synonyms> (1,562)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,562)
Adrenergic Receptor

>  <Form> (1,562)
Sulfate

>  <CAS> (1,562)
51022-70-9

>  <URL> (1,562)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
ly404039.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3124    2.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6439    1.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4668    2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.9799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    5.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    4.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    0.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    4.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    1.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  2 12  1  1  0  0  0
  1 13  1  1  0  0  0
  1 14  1  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  1  0  0  0
 14 18  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,563)
2443

>  <Formula> (1,563)
C7H9NO6S

>  <MolWeight> (1,563)
235.21446

>  <Cat> (1,563)
S6001

>  <Name> (1,563)
LY2140023 (LY404039)

>  <Synonyms> (1,563)
N/A 

>  <Target> (1,563)
GluR

>  <Form> (1,563)
Free Base

>  <CAS> (1,563)
635318-11-5

>  <URL> (1,563)
http://www.selleckchem.com/products/LY2140023(LY404039).html

$$$$
Nxy-059.cdx
csChFnd80/07302014132D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.1976    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
    6.0538    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 S   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
    2.4207    4.1951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.1951    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
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (1,564)
C11H13NNa2O7S2

>  <MolWeight> (1,564)
381.33296

>  <Cat> (1,564)
S6002

>  <Name> (1,564)
NXY-059 (Disufenton sodium)

>  <Synonyms> (1,564)
Cerovive, Disufenton Sodium

>  <Target> (1,564)
Others

>  <Form> (1,564)
Disodium salt

>  <CAS> (1,564)
168021-79-2

>  <URL> (1,564)
http://www.selleckchem.com/products/NXY-059.html

$$$$
untitled.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,565)
2445

>  <Formula> (1,565)
C15H9FN2O3

>  <MolWeight> (1,565)
284.2419632

>  <Cat> (1,565)
S6003

>  <Name> (1,565)
PTC124 (Ataluren)

>  <Synonyms> (1,565)
N/A 

>  <Target> (1,565)
CFTR

>  <Form> (1,565)
Free Base

>  <CAS> (1,565)
775304-57-9

>  <URL> (1,565)
http://www.selleckchem.com/products/PTC124.html

$$$$
untitled.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,566)
2446

>  <Formula> (1,566)
C19H12F4N4O2

>  <MolWeight> (1,566)
404.3177928

>  <Cat> (1,566)
S6005

>  <Name> (1,566)
VX-702

>  <Synonyms> (1,566)
N/A

>  <Target> (1,566)
p38 MAPK 

>  <Form> (1,566)
Free Base

>  <CAS> (1,566)
745833-23-2

>  <URL> (1,566)
http://www.selleckchem.com/products/VX-702.html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,567)
2447

>  <Formula> (1,567)
C5H10N2O3

>  <MolWeight> (1,567)
146.1445

>  <Cat> (1,567)
S1749

>  <Name> (1,567)
L-Glutamine

>  <Synonyms> (1,567)
N/A

>  <Target> (1,567)
Others

>  <Form> (1,567)
Free Base

>  <CAS> (1,567)
56-85-9

>  <URL> (1,567)
http://www.selleckchem.com/products/Glutamine.html

$$$$
Ketanserin.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,568)
2448

>  <Formula> (1,568)
C22H22FN3O3

>  <MolWeight> (1,568)
395.4267832

>  <Cat> (1,568)
S2232

>  <Name> (1,568)
Ketanserin (Vulketan Gel)

>  <Synonyms> (1,568)
R 41468, Vulketan Gel

>  <Target> (1,568)
5-HT Receptor

>  <Form> (1,568)
Free Base

>  <CAS> (1,568)
74050-98-9

>  <URL> (1,568)
http://www.selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,569)
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>  <Formula> (1,569)
C17H20ClF2N3O3

>  <MolWeight> (1,569)
387.8088064

>  <Cat> (1,569)
S2539

>  <Name> (1,569)
Lomefloxacin hydrochloride (Maxaquin)

>  <Synonyms> (1,569)
Maxaquin, Okacyn, Uniquin

>  <Target> (1,569)
Antifection

>  <Form> (1,569)
Hydrochloride 

>  <CAS> (1,569)
98079-52-8

>  <URL> (1,569)
http://www.selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,570)
2450

>  <Formula> (1,570)
C8H9ClN4

>  <MolWeight> (1,570)
196.63686

>  <Cat> (1,570)
S2562

>  <Name> (1,570)
Hydralazine hydrochloride

>  <Synonyms> (1,570)
Apresoline

>  <Target> (1,570)
Others

>  <Form> (1,570)
Hydrochloride

>  <CAS> (1,570)
304-20-1

>  <URL> (1,570)
http://www.selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
PK-1587.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,571)
2451

>  <Formula> (1,571)
C32H41N9O4

>  <MolWeight> (1,571)
615.72584

>  <Cat> (1,571)
S2628

>  <Name> (1,571)
PF-05212384 (PKI-587)

>  <Synonyms> (1,571)
N/A 

>  <Target> (1,571)
mTOR, PI3K

>  <Form> (1,571)
Free Base

>  <CAS> (1,571)
1197160-78-3

>  <URL> (1,571)
http://www.selleckchem.com/products/pki587.html

$$$$
3.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,572)
2452

>  <Formula> (1,572)
C26H24F4N6O

>  <MolWeight> (1,572)
512.5019728

>  <Cat> (1,572)
S2157

>  <Name> (1,572)
Taladegib (LY2940680)

>  <Synonyms> (1,572)
N/A

>  <Target> (1,572)
Hedgehog, Smoothened

>  <Form> (1,572)
Free Base

>  <CAS> (1,572)
1258861-20-9

>  <URL> (1,572)
http://www.selleckchem.com/products/ly2940680.html

$$$$
Neomycin sulfate.cdx
csChFnd80/07302014132D

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   16.0214    9.9147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8089   10.6147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8089   12.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2296    7.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089    6.4196    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
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  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
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  2  8  1  1  0  0  0
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  3 10  1  6  0  0  0
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  4 12  1  0  0  0  0
 13 12  1  1  0  0  0
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 14 19  1  6  0  0  0
 16 20  1  6  0  0  0
 17 21  1  1  0  0  0
 18 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 27 28  1  6  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  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
 37 38  1  6  0  0  0
 35 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  1  0  0  0
 40 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
 43 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,573)
2453

>  <Formula> (1,573)
C23H48N6O17S

>  <MolWeight> (1,573)
712.72222

>  <Cat> (1,573)
S2568

>  <Name> (1,573)
Neomycin sulfate

>  <Synonyms> (1,573)
N/A

>  <Target> (1,573)
Antifection

>  <Form> (1,573)
Sulfate

>  <CAS> (1,573)
1405-10-3

>  <URL> (1,573)
http://www.selleckchem.com/products/Neomycin-sulfate.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/07302014132D

 18 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 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
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,574)
2454

>  <Formula> (1,574)
C6H13Cl2N7O3

>  <MolWeight> (1,574)
302.11852

>  <Cat> (1,574)
S2560

>  <Name> (1,574)
Amiloride hydrochloride dihydrate

>  <Synonyms> (1,574)
MK-870

>  <Target> (1,574)
Sodium Channel

>  <Form> (1,574)
hydrochloride & dihydrate

>  <CAS> (1,574)
17440-83-4

>  <URL> (1,574)
http://www.selleckchem.com/products/amilorida.html

$$$$
SCH 900776.cdx
csChFnd80/07302014132D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.9324    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1449    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.9324    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    4.1976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8538    8.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    7.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    6.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    7.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    5.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    5.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  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
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  1  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,575)
2456

>  <Formula> (1,575)
C15H18BrN7

>  <MolWeight> (1,575)
376.25432

>  <Cat> (1,575)
S2735

>  <Name> (1,575)
MK-8776 (SCH 900776)

>  <Synonyms> (1,575)
N/A

>  <Target> (1,575)
CHK

>  <Form> (1,575)
Free Base

>  <CAS> (1,575)
891494-63-6

>  <URL> (1,575)
http://www.selleckchem.com/products/sch-900776.html

$$$$
Adenine sulfate.cdx
csChFnd80/07302014132D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7058    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    7.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    5.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    5.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    6.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    8.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    9.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    2.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    2.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    4.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
  8 15  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
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,576)
2457

>  <Formula> (1,576)
C10H12N10O4S

>  <MolWeight> (1,576)
368.33188

>  <Cat> (1,576)
S1982

>  <Name> (1,576)
Adenine sulfate

>  <Synonyms> (1,576)
N/A

>  <Target> (1,576)
DNA/RNA Synthesis

>  <Form> (1,576)
Sulfate

>  <CAS> (1,576)
321-30-2

>  <URL> (1,576)
http://www.selleckchem.com/products/adenine-sulfate.html

$$$$
ATP disodium salt.cdx
csChFnd80/07302014132D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    7.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8290    6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414    8.2941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414    9.5065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3414    7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2403    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    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  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,577)
2458

>  <Formula> (1,577)
C10H14N5Na2O13P3

>  <MolWeight> (1,577)
551.144683

>  <Cat> (1,577)
S1985

>  <Name> (1,577)
ATP (Adenosine-Triphosphate)

>  <Synonyms> (1,577)
N/A 

>  <Target> (1,577)
Others

>  <Form> (1,577)
Disodium Salt

>  <CAS> (1,577)
987-65-5

>  <URL> (1,577)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/07302014132D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    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
    3.6331    4.8927    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
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    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
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,578)
2459

>  <Formula> (1,578)
C25H29Cl3N2

>  <MolWeight> (1,578)
463.87016

>  <Cat> (1,578)
S1986

>  <Name> (1,578)
Meclizine dihydrochloride

>  <Synonyms> (1,578)
N/A

>  <Target> (1,578)
Others

>  <Form> (1,578)
Dihydrochloride

>  <CAS> (1,578)
1104-22-9

>  <URL> (1,578)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/07302014132D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,579)
2460

>  <Formula> (1,579)
C12H20ClN3O

>  <MolWeight> (1,579)
257.7597

>  <Cat> (1,579)
S1995

>  <Name> (1,579)
Procarbazine hydrochloride (Matulane)

>  <Synonyms> (1,579)
N/A 

>  <Target> (1,579)
DNA/RNA

>  <Form> (1,579)
Hydrochloride

>  <CAS> (1,579)
366-70-1

>  <URL> (1,579)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
M  END
>  <Mol_ID> (1,580)
2461

>  <Formula> (1,580)
C14H15Cl2NS

>  <MolWeight> (1,580)
300.2466

>  <Cat> (1,580)
S1984

>  <Name> (1,580)
Ticlopidine hydrochloride

>  <Synonyms> (1,580)
N/A

>  <Target> (1,580)
P2 Receptor

>  <Form> (1,580)
Hydrochloride

>  <CAS> (1,580)
53885-35-1

>  <URL> (1,580)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/07302014132D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    3.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    0.8817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,581)
2462

>  <Formula> (1,581)
C19H23Cl2N5O

>  <MolWeight> (1,581)
408.32482

>  <Cat> (1,581)
S2582

>  <Name> (1,581)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (1,581)
N/A 

>  <Target> (1,581)
5-HT Receptor

>  <Form> (1,581)
Hydrochloride

>  <CAS> (1,581)
25332-39-2 

>  <URL> (1,581)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/07302014132D

 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
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    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
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    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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  4 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (1,582)
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>  <Formula> (1,582)
C23H14Na2O11

>  <MolWeight> (1,582)
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>  <Cat> (1,582)
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>  <Name> (1,582)
Disodium Cromoglycate

>  <Synonyms> (1,582)
Gynazole

>  <Target> (1,582)
Calcium Channel

>  <Form> (1,582)
Disodium Salt

>  <CAS> (1,582)
15826-37-6

>  <URL> (1,582)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Epalrestat.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,583)
2464

>  <Formula> (1,583)
C15H13NO3S2

>  <MolWeight> (1,583)
319.39862

>  <Cat> (1,583)
S2035

>  <Name> (1,583)
Epalrestat

>  <Synonyms> (1,583)
N/A

>  <Target> (1,583)
Others

>  <Form> (1,583)
Free Base

>  <CAS> (1,583)
82159-09-9

>  <URL> (1,583)
http://www.selleckchem.com/products/epalrestat.html

$$$$
Tranexamic acid.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,584)
2465

>  <Formula> (1,584)
C8H15NO2

>  <MolWeight> (1,584)
157.2102

>  <Cat> (1,584)
S1875

>  <Name> (1,584)
Tranexamic acid (Transamin)

>  <Synonyms> (1,584)
Cyklokapron 

>  <Form> (1,584)
Free Base

>  <CAS> (1,584)
1197-18-8

>  <URL> (1,584)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

$$$$
NADIDE.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,585)
2467

>  <Formula> (1,585)
C21H27N7O14P2

>  <MolWeight> (1,585)
663.425102

>  <Cat> (1,585)
S2518

>  <Name> (1,585)
NAD+

>  <Synonyms> (1,585)
N/A

>  <Target> (1,585)
Others

>  <Form> (1,585)
Free Base

>  <CAS> (1,585)
53-84-9

>  <URL> (1,585)
http://www.selleckchem.com/products/nad.html

$$$$
Streptomycin sulfate.cdx
csChFnd80/07302014132D

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2468

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C42H84N14O36S3

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Streptomycin sulfate

>  <Synonyms> (1,586)
N/A

>  <Target> (1,586)
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1.5 Sulfate

>  <CAS> (1,586)
3810-74-0 

>  <URL> (1,586)
http://www.selleckchem.com/products/streptomycin-sulfate.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/07302014132D

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2469

>  <Formula> (1,587)
C18H34ClN2O8PS

>  <MolWeight> (1,587)
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>  <Cat> (1,587)
S2048

>  <Name> (1,587)
Clindamycin phosphate

>  <Synonyms> (1,587)
N/A

>  <Target> (1,587)
Antifection

>  <Form> (1,587)
Free Base

>  <CAS> (1,587)
24729-96-2

>  <URL> (1,587)
http://www.selleckchem.com/products/clindamycin-phosphate.html

$$$$
Lornoxicam.cdx
csChFnd80/07302014132D

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2471

>  <Formula> (1,588)
C13H10ClN3O4S2

>  <MolWeight> (1,588)
371.8192

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S2047

>  <Name> (1,588)
Lornoxicam (Xefo)

>  <Synonyms> (1,588)
N/A 

>  <Target> (1,588)
COX

>  <Form> (1,588)
Free Base

>  <CAS> (1,588)
70374-39-9

>  <URL> (1,588)
http://www.selleckchem.com/products/lornoxicam-xefo.html

$$$$
OMNISCAN (gadodiamide).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,589)
2472

>  <Formula> (1,589)
C16H28GdN5O9

>  <MolWeight> (1,589)
591.67162

>  <Cat> (1,589)
S1751

>  <Name> (1,589)
Gadodiamide Hydrate

>  <Synonyms> (1,589)
Omniscan

>  <Target> (1,589)
Others

>  <Form> (1,589)
Hydrate

>  <CAS> (1,589)
122795-43-1

>  <URL> (1,589)
http://www.selleckchem.com/products/Gadodiamide(Omniscan).html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,590)
2477

>  <Formula> (1,590)
C25H46N14O11S

>  <MolWeight> (1,590)
750.78494

>  <Cat> (1,590)
S4234

>  <Name> (1,590)
Capreomycin Sulfate

>  <Synonyms> (1,590)
N/A

>  <Target> (1,590)
Antifection

>  <Form> (1,590)
Sulfate

>  <CAS> (1,590)
1405-37-4

>  <URL> (1,590)
http://www.selleckchem.com/products/capreomycin-sulfate.html

$$$$
Nefopam HCl.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,591)
2479

>  <Formula> (1,591)
C17H20ClNO

>  <MolWeight> (1,591)
289.7998

>  <Cat> (1,591)
S4180

>  <Name> (1,591)
Nefopam HCl

>  <Synonyms> (1,591)
N/A

>  <Target> (1,591)
Others

>  <Form> (1,591)
Hydrochloride

>  <CAS> (1,591)
23327-57-3

>  <URL> (1,591)
http://www.selleckchem.com/products/nefopam-hcl.html

$$$$
NLG-919.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,592)
2480

>  <Formula> (1,592)
C18H22N2O

>  <MolWeight> (1,592)
282.38008

>  <Cat> (1,592)
S7111

>  <Name> (1,592)
NLG919

>  <Synonyms> (1,592)
N/A

>  <Target> (1,592)
IDO

>  <Form> (1,592)
Free Base

>  <CAS> (1,592)
1402836-58-1

>  <URL> (1,592)
http://www.selleckchem.com/products/nlg919.html

$$$$
Paromomycin Sulfate.cdx
csChFnd80/07302014132D

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   12.2797    1.8337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5460    3.2131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4860    4.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8687    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9411    2.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    0.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5673    1.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9395    5.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    1.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    3.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  1  9  1  6  0  0  0
  3 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 13 19  1  1  0  0  0
 18 20  1  1  0  0  0
 16 21  1  1  0  0  0
 14 22  1  1  0  0  0
 15 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
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 24 29  1  1  0  0  0
 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
 38 39  1  0  0  0  0
 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> (1,593)
2481

>  <Formula> (1,593)
C23H47N5O18S

>  <MolWeight> (1,593)
713.70698

>  <Cat> (1,593)
S4183

>  <Name> (1,593)
Paromomycin Sulfate

>  <Synonyms> (1,593)
N/A

>  <Target> (1,593)
Antifection

>  <Form> (1,593)
Sulfate

>  <CAS> (1,593)
1263-89-4

>  <URL> (1,593)
http://www.selleckchem.com/products/paromomycin-sulfate.html

$$$$

csChFnd80/07302014132D

 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
    3.6331    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    6.7958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    8.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  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
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  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  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
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,594)
2482

>  <Formula> (1,594)
C26H24N6O4S

>  <MolWeight> (1,594)
516.57156

>  <Cat> (1,594)
S4236

>  <Name> (1,594)
Proflavine Hemisulfate

>  <Synonyms> (1,594)
N/A

>  <Target> (1,594)
Antifection

>  <Form> (1,594)
Sulfate

>  <CAS> (1,594)
1811-28-5

>  <URL> (1,594)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/07302014132D

 32 24  0  0  0  0  0  0  0  0999 V2000
    8.5664    2.9021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7788    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    4.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5341    4.2263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9086    1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4077    0.1069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3476    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   14.5917    5.6146    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.1750    6.8542    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.8164    4.2875    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
    6.2330    7.8604    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.1959    7.7292    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.3476    5.3813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5600    4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    5.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    2.2986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9123    0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.7986    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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  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
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 23  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,595)
2484

>  <Formula> (1,595)
C12H10BiK5O14+2

>  <MolWeight> (1,595)
782.67128

>  <Cat> (1,595)
S4093

>  <Name> (1,595)
Bismuth Subcitrate Potassium

>  <Synonyms> (1,595)
N/A

>  <Target> (1,595)
Antifection

>  <Form> (1,595)
Potassium salt

>  <CAS> (1,595)
880149-29-1

>  <URL> (1,595)
http://www.selleckchem.com/products/bismuth-subcitrate-potassium.html

$$$$
Clodronate disodium.cdx
csChFnd80/07302014132D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,596)
2485

>  <Formula> (1,596)
CH2Cl2Na2O6P2

>  <MolWeight> (1,596)
288.856042

>  <Cat> (1,596)
S4108

>  <Name> (1,596)
Clodronate Disodium

>  <Synonyms> (1,596)
N/A

>  <Target> (1,596)
Others

>  <Form> (1,596)
Disodium salt

>  <CAS> (1,596)
22560-50-5, 10596-23-3(free base)

>  <URL> (1,596)
http://www.selleckchem.com/products/clodronate-disodium.html

$$$$
Colistin sulfate.cdx
csChFnd80/07302014132D

187182  0  0  0  0  0  0  0  0999 V2000
   18.8613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9661   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   25.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   26.5083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0661   24.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   21.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   25.2958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0613   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0613   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   27.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   28.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   30.1456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4661   28.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   30.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   30.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   31.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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Colistin Sulfate

>  <Synonyms> (1,597)
N/A

>  <Target> (1,597)
Antifection

>  <Form> (1,597)
Sulfate

>  <CAS> (1,597)
1264-72-8

>  <URL> (1,597)
http://www.selleckchem.com/products/colistin-sulfate.html

$$$$
GDC-0152.cdx
csChFnd80/07302014132D

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C25H34N6O3S

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GDC-0152

>  <Synonyms> (1,598)
N/A

>  <Target> (1,598)
IAP

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Free Base

>  <CAS> (1,598)
873652-48-3

>  <URL> (1,598)
http://www.selleckchem.com/products/gdc-0152.html

$$$$
E-64.cdx
csChFnd80/07302014132D

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2489

>  <Formula> (1,599)
C15H27N5O5

>  <MolWeight> (1,599)
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S7379

>  <Name> (1,599)
E-64

>  <Synonyms> (1,599)
N/A

>  <Target> (1,599)
Cysteine Protease

>  <Form> (1,599)
Free Base

>  <CAS> (1,599)
66701-25-5

>  <URL> (1,599)
http://www.selleckchem.com/products/e-64.html

$$$$
CPI-169.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,600)
2491

>  <Formula> (1,600)
C27H36N4O5S

>  <MolWeight> (1,600)
528.66354

>  <Cat> (1,600)
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>  <Name> (1,600)
CPI-169

>  <Synonyms> (1,600)
N/A

>  <Target> (1,600)
Histone Methyltransferase

>  <Form> (1,600)
Free Base

>  <CAS> (1,600)
1450655-76-1

>  <URL> (1,600)
http://www.selleckchem.com/products/cpi-169.html

$$$$
BI-847325.cdx
csChFnd80/07302014132D

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csChFnd80/07302014132D

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6754-58-1

>  <URL> (1,602)
http://www.selleckchem.com/products/xanthohumol.html

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csChFnd80/07302014132D

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1227163-84-9

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http://www.selleckchem.com/products/azd3839.html

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Dexamethasone sodium phosphate.cdx
csChFnd80/07302014132D

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IL Receptor

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55203-24-2

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>  <Mol_ID> (1,605)
2502

>  <Formula> (1,605)
C16H31N2O8P

>  <MolWeight> (1,605)
410.399701

>  <Cat> (1,605)
S2597

>  <Name> (1,605)
Oseltamivir Phosphate

>  <Synonyms> (1,605)
N/A

>  <Target> (1,605)
Antifection

>  <Form> (1,605)
Phosphate salt

>  <CAS> (1,605)
204255-11-8

>  <URL> (1,605)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
S4117.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,606)
2503

>  <Formula> (1,606)
C5H15N3O8P2

>  <MolWeight> (1,606)
307.135422

>  <Cat> (1,606)
S4117

>  <Name> (1,606)
Histamine Phosphate

>  <Synonyms> (1,606)
N/A

>  <Target> (1,606)
Histamine Receptor

>  <Form> (1,606)
Free Base

>  <CAS> (1,606)
51-74-1

>  <URL> (1,606)
http://www.selleckchem.com/products/histamine-phosphate.html

$$$$
GDC0623.cdx
csChFnd80/07302014132D

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2506

>  <Formula> (1,607)
C16H14FIN4O3

>  <MolWeight> (1,607)
456.2102332

>  <Cat> (1,607)
S7553

>  <Name> (1,607)
GDC-0623

>  <Synonyms> (1,607)
G-868

>  <Target> (1,607)
MEK

>  <Form> (1,607)
Free Base

>  <CAS> (1,607)
1168091-68-6

>  <URL> (1,607)
http://www.selleckchem.com/products/gdc-0623.html

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>  <Formula> (1,608)
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>  <Name> (1,608)
AZD8186

>  <Synonyms> (1,608)
N/A

>  <Target> (1,608)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (1,608)
Free Base

>  <CAS> (1,608)
1627494-13-6

>  <URL> (1,608)
http://www.selleckchem.com/products/azd8186.html

$$$$
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IDO

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Free Base

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1204669-58-8

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http://www.selleckchem.com/products/epacadostat-incb024360.html

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BLU9931.cdx
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1538604-68-0

>  <URL> (1,611)
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136553-81-6

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Nrf2

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64224-21-1

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Antifection

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sodium salt

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35807-85-3

>  <URL> (1,615)
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1282512-48-4

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M  END
>  <Mol_ID> (1,617)
2529

>  <Formula> (1,617)
C25H31N3O4

>  <MolWeight> (1,617)
437.53134

>  <Cat> (1,617)
S7656

>  <Name> (1,617)
CPI-360

>  <Synonyms> (1,617)
N/A

>  <Target> (1,617)
Histone Methyltransferase

>  <Form> (1,617)
Free Base

>  <CAS> (1,617)
1802175-06-9

>  <URL> (1,617)
http://www.selleckchem.com/products/cpi-360.html

$$$$
MMAE.cdx
csChFnd80/07302014132D

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 27 28  1  0  0  0  0
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 29 36  1  6  0  0  0
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 40 38  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
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 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  6  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
M  END
>  <Mol_ID> (1,618)
2533

>  <Formula> (1,618)
C39H67N5O7

>  <MolWeight> (1,618)
717.97858

>  <Cat> (1,618)
S7721

>  <Name> (1,618)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (1,618)
N/A

>  <Target> (1,618)
Microtubule Associated

>  <Form> (1,618)
Free Base

>  <CAS> (1,618)
474645-27-7

>  <URL> (1,618)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Vidofludimus .cdx
csChFnd80/07302014132D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.7544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,619)
2535

>  <Formula> (1,619)
C20H18FNO4

>  <MolWeight> (1,619)
355.3596232

>  <Cat> (1,619)
S7262

>  <Name> (1,619)
Vidofludimus

>  <Synonyms> (1,619)
SC12267, 4SC-101

>  <Target> (1,619)
Dehydrogenase

>  <Form> (1,619)
Free Base

>  <CAS> (1,619)
717824-30-1

>  <URL> (1,619)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
PF-03084014.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,620)
2536

>  <Formula> (1,620)
C27H41F2N5O

>  <MolWeight> (1,620)
489.6441464

>  <Cat> (1,620)
S8018

>  <Name> (1,620)
PF-03084014 (PF-3084014)

>  <Synonyms> (1,620)
N/A

>  <Target> (1,620)
Gamma-secretase

>  <Form> (1,620)
Free Base

>  <CAS> (1,620)
1290543-63-3

>  <URL> (1,620)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/07302014132D

 32 35  0  0  0  0  0  0  0  0999 V2000
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393105-53-8

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SB239063.cdx
csChFnd80/07302014132D

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p38 MAPK

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193551-21-2

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AZD6738.cdx
csChFnd80/07302014132D

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ATM/ATR

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1352226-88-0

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Immunology & Inflammation related

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1078166-57-0

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http://www.selleckchem.com/products/pf-04418948.html

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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
  3 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 17  1  0  0  0  0
 22 27  1  1  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,629)
2560

>  <Formula> (1,629)
C20H22ClN7O

>  <MolWeight> (1,629)
411.88798

>  <Cat> (1,629)
S8666

>  <Name> (1,629)
BAY 1895344

>  <Synonyms> (1,629)
N/A

>  <Target> (1,629)
ATR

>  <Form> (1,629)
hydrochloride

>  <CAS> (1,629)
1876467-74-1(free base)

>  <URL> (1,629)
http://www.selleckchem.com/products/bay-1895344.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/07302014132D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.9087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,630)
2561

>  <Formula> (1,630)
C21H25ClN2O2

>  <MolWeight> (1,630)
372.8884

>  <Cat> (1,630)
S8483

>  <Name> (1,630)
CBL0137(CBL-0137)

>  <Synonyms> (1,630)
CBLC137, Curaxin 137

>  <Target> (1,630)
FACT,p53,NF-¦ÊB 

>  <Form> (1,630)
hydrochloride

>  <CAS> (1,630)
1197397-89-9

>  <URL> (1,630)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/07302014132D

 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> (1,631)
2567

>  <Formula> (1,631)
C8H16O2

>  <MolWeight> (1,631)
144.21144

>  <Cat> (1,631)
S3944

>  <Name> (1,631)
Valproic acid

>  <Synonyms> (1,631)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (1,631)
HDAC1

>  <Form> (1,631)
free base

>  <CAS> (1,631)
99-66-1

>  <URL> (1,631)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S5140 Cinene.cdx
csChFnd80/07302014132D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2116    2.0705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2116    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,632)
2570

>  <Formula> (1,632)
C10H16

>  <MolWeight> (1,632)
136.23404

>  <Cat> (1,632)
S5140

>  <Name> (1,632)
Cinene

>  <Synonyms> (1,632)
Limonene, Dipentene, Cyclohexene, Eulimen|

>  <Target> (1,632)
Others

>  <Form> (1,632)
free base

>  <CAS> (1,632)
138-86-3

>  <URL> (1,632)
http://www.selleckchem.com/products/cinene.html

$$$$
S5103 lutein.cdx
csChFnd80/07302014132D

 42 43  0  0  0  0  0  0  0  0999 V2000
   26.6707    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8840    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6707    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4562    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9846    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7822    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8872    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4563    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2458    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    4.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0297    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3171    4.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8201    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0297    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6036    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3941    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3257    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8997    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    2.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4077    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
  8  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,633)
2571

>  <Formula> (1,633)
C40H56O2

>  <MolWeight> (1,633)
568.87144

>  <Cat> (1,633)
S5103

>  <Name> (1,633)
lutein

>  <Synonyms> (1,633)
Xanthophyll, Xantofyl

>  <Target> (1,633)
Others

>  <Form> (1,633)
free base

>  <CAS> (1,633)
127-40-2

>  <URL> (1,633)
http://www.selleckchem.com/products/iutein.html

$$$$
S3761 Eucalyptol.cdx
csChFnd80/07302014132D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    2.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    3.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,634)
2573

>  <Formula> (1,634)
C10H18O

>  <MolWeight> (1,634)
154.24932

>  <Cat> (1,634)
S3761

>  <Name> (1,634)
Eucalyptol

>  <Synonyms> (1,634)
1,8-cineol; 1,8-cineole|cajeputol; 1,8-epoxy-p-menthane; 1,8-oxido-p-menthane; cineol; cineole

>  <Target> (1,634)
Others

>  <Form> (1,634)
free base

>  <CAS> (1,634)
470-82-6

>  <URL> (1,634)
http://www.selleckchem.com/products/eucalyptol.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/07302014132D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,635)
2574

>  <Formula> (1,635)
C8H8O3

>  <MolWeight> (1,635)
152.14732

>  <Cat> (1,635)
S3756

>  <Name> (1,635)
Methyl salicylate

>  <Synonyms> (1,635)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (1,635)
TRPA1,TRPV1

>  <Form> (1,635)
free base

>  <CAS> (1,635)
119-36-8

>  <URL> (1,635)
http://www.selleckchem.com/products/methyl-salicylate.html

$$$$
ONC212.cdx
csChFnd80/07302014132D

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    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617    2.7282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.8157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0617    0.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  2  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 20  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,636)
2579

>  <Formula> (1,636)
C24H23F3N4O

>  <MolWeight> (1,636)
440.4608296

>  <Cat> (1,636)
S8673

>  <Name> (1,636)
ONC212

>  <Synonyms> (1,636)
N/A

>  <Target> (1,636)
Others

>  <Form> (1,636)
free base

>  <CAS> (1,636)
1807861-48-8

>  <URL> (1,636)
http://www.selleckchem.com/products/onc212.html

$$$$
S3752 isoleucine.cdx
csChFnd80/07302014132D

  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> (1,637)
2584

>  <Formula> (1,637)
C6H13NO2

>  <MolWeight> (1,637)
131.17292

>  <Cat> (1,637)
S3752

>  <Name> (1,637)
isoleucine

>  <Synonyms> (1,637)
Ile

>  <Target> (1,637)
Others

>  <Form> (1,637)
free base

>  <CAS> (1,637)
73-32-5

>  <URL> (1,637)
http://www.selleckchem.com/products/isoleucine.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/07302014132D

  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  0  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
    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
    1.2104    0.0000    0.0000 C   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
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,638)
2585

>  <Formula> (1,638)
C6H13NO2

>  <MolWeight> (1,638)
131.17292

>  <Cat> (1,638)
S3753

>  <Name> (1,638)
L-Leucine

>  <Synonyms> (1,638)
(S)-Leucine, Leu

>  <Target> (1,638)
Others

>  <Form> (1,638)
free base

>  <CAS> (1,638)
61-90-5

>  <URL> (1,638)
http://www.selleckchem.com/products/l-leucine.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/07302014132D

 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
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  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,639)
2586

>  <Formula> (1,639)
C10H16O

>  <MolWeight> (1,639)
152.23344

>  <Cat> (1,639)
S3853

>  <Name> (1,639)
Perillyl alcohol

>  <Synonyms> (1,639)
Perilla alcohol, Isocarveol

>  <Target> (1,639)
Others

>  <Form> (1,639)
free base

>  <CAS> (1,639)
536-59-4

>  <URL> (1,639)
http://www.selleckchem.com/products/perillyl-alcohol.html

$$$$
S3860 Allicin.cdx
csChFnd80/07302014132D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,640)
2587

>  <Formula> (1,640)
C6H10OS2

>  <MolWeight> (1,640)
162.273

>  <Cat> (1,640)
S3860

>  <Name> (1,640)
Allicin

>  <Synonyms> (1,640)
diallyl thiosulfinate

>  <Target> (1,640)
Others

>  <Form> (1,640)
free base

>  <CAS> (1,640)
539-86-6

>  <URL> (1,640)
http://www.selleckchem.com/products/allicin.html

$$$$
S3891 Vincamine.cdx
csChFnd80/07302014132D

 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
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    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  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
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  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
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  8 18  1  0  0  0  0
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 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> (1,641)
2593

>  <Formula> (1,641)
C21H26N2O3

>  <MolWeight> (1,641)
354.44274

>  <Cat> (1,641)
S3891

>  <Name> (1,641)
Vincamine

>  <Synonyms> (1,641)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (1,641)
Others

>  <Form> (1,641)
free base

>  <CAS> (1,641)
1617-90-9

>  <URL> (1,641)
http://www.selleckchem.com/products/vincamine.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/07302014132D

 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
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   12.9939    5.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8475    6.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781    6.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 10 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,642)
2594

>  <Formula> (1,642)
C17H15N9

>  <MolWeight> (1,642)
345.3613

>  <Cat> (1,642)
S7674

>  <Name> (1,642)
Savolitinib(AZD6094, HMPL-504)

>  <Synonyms> (1,642)
Volitinib

>  <Target> (1,642)
MET

>  <Form> (1,642)
free base

>  <CAS> (1,642)
1313725-88-0

>  <URL> (1,642)
http://www.selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/07302014132D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3289    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,643)
2596

>  <Formula> (1,643)
C18H24O

>  <MolWeight> (1,643)
256.38256

>  <Cat> (1,643)
S3813

>  <Name> (1,643)
Bakuchiol

>  <Synonyms> (1,643)
(S)-(+)-Bakuchiol

>  <Target> (1,643)
Immunology & Inflammation related

>  <Form> (1,643)
free base

>  <CAS> (1,643)
10309-37-2

>  <URL> (1,643)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
Vitamin A palmitate.cdx
csChFnd80/07302014132D

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,644)
2602

>  <Formula> (1,644)
C36H60O2

>  <MolWeight> (1,644)
524.8604

>  <Cat> (1,644)
S4126

>  <Name> (1,644)
Vitamin A Palmitate

>  <Synonyms> (1,644)
N/A

>  <Target> (1,644)
Others

>  <Form> (1,644)
Free Base

>  <CAS> (1,644)
79-81-2 

>  <URL> (1,644)
http://www.selleckchem.com/products/vitamin-a-palmitate.html

$$$$
14028-44-5.cdx
csChFnd80/07302014132D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.6188    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    4.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    3.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    5.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    7.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    6.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5573    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1995    2.1593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    7.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  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 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
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 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,645)
2604

>  <Formula> (1,645)
C17H16ClN3O

>  <MolWeight> (1,645)
313.78144

>  <Cat> (1,645)
S4218

>  <Name> (1,645)
Amoxapine

>  <Synonyms> (1,645)
N/A

>  <Target> (1,645)
GlyT

>  <Form> (1,645)
Free Base

>  <CAS> (1,645)
14028-44-5

>  <URL> (1,645)
http://www.selleckchem.com/products/amoxapine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/07302014132D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2501    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2501    2.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    4.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0757    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    5.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8528    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4457    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    6.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8674    4.8867    0.0000 H   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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M  END
>  <Mol_ID> (1,646)
2605

>  <Formula> (1,646)
C23H28ClN3O7

>  <MolWeight> (1,646)
493.93732

>  <Cat> (1,646)
S4226

>  <Name> (1,646)
Minocycline HCl

>  <Synonyms> (1,646)
N/A

>  <Target> (1,646)
Antifectio

>  <Form> (1,646)
Hydrochloride

>  <CAS> (1,646)
13614-98-7

>  <URL> (1,646)
http://www.selleckchem.com/products/minocycline-hcl.html

$$$$
192441-08-0.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,647)
2608

>  <Formula> (1,647)
C10H8BrN5OS

>  <MolWeight> (1,647)
326.17242

>  <Cat> (1,647)
S8056

>  <Name> (1,647)
Lomeguatrib

>  <Synonyms> (1,647)
PaTrin-2

>  <Target> (1,647)
DNA Methyltransferase

>  <Form> (1,647)
Free Base

>  <CAS> (1,647)
192441-08-0

>  <URL> (1,647)
http://www.selleckchem.com/products/lomeguatrib.html

$$$$
Apramycin Sulfate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,648)
2610

>  <Formula> (1,648)
C21H43N5O15S

>  <MolWeight> (1,648)
637.65562

>  <Cat> (1,648)
S4254

>  <Name> (1,648)
Apramycin Sulfate

>  <Synonyms> (1,648)
N/A

>  <Target> (1,648)
Antifection

>  <Form> (1,648)
Sulfate

>  <CAS> (1,648)
65710-07-8

>  <URL> (1,648)
http://www.selleckchem.com/products/apramycin-sulfate.html

$$$$
EPZ005687.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,649)
2611

>  <Formula> (1,649)
C32H37N5O3

>  <MolWeight> (1,649)
539.66788

>  <Cat> (1,649)
S7004

>  <Name> (1,649)
EPZ005687

>  <Synonyms> (1,649)
N/A

>  <Target> (1,649)
Histone Methyltransferase

>  <Form> (1,649)
Free Base

>  <CAS> (1,649)
1396772-26-1

>  <URL> (1,649)
http://www.selleckchem.com/products/epz005687.html

$$$$
AZD3514.cdx
csChFnd80/07302014132D

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RAAS

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130663-39-7

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317318-70-0

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MEK

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Free Base

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606143-89-9

>  <URL> (1,654)
http://www.selleckchem.com/products/mek162.html

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brefeldin A.cdx
csChFnd80/07302014132D

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C16H24O4

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Brefeldin A 

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BFA

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ATPase

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Free Base

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20350-15-6

>  <URL> (1,655)
http://www.selleckchem.com/products/brefeldin-a.html

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T0901317.cdx
csChFnd80/07302014132D

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Liver X Receptor

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Free Base

>  <CAS> (1,656)
293754-55-9

>  <URL> (1,656)
http://www.selleckchem.com/products/t0901317.html

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GSK525762, GSK525762A

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Epigenetic Reader Domain

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1260907-17-2

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http://www.selleckchem.com/products/i-bet-762.html

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S7204

>  <Name> (1,658)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (1,658)
N/A

>  <Target> (1,658)
Microtubule Associated

>  <Form> (1,658)
Disodium salt

>  <CAS> (1,658)
168555-66-6

>  <URL> (1,658)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
AZD2858.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,659)
2632

>  <Formula> (1,659)
C21H23N7O3S

>  <MolWeight> (1,659)
453.51742

>  <Cat> (1,659)
S7253

>  <Name> (1,659)
AZD2858

>  <Synonyms> (1,659)
N/A

>  <Target> (1,659)
GSK-3

>  <Form> (1,659)
Free Base

>  <CAS> (1,659)
486424-20-8

>  <URL> (1,659)
http://www.selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,660)
2633

>  <Formula> (1,660)
C15H14O3

>  <MolWeight> (1,660)
242.26986

>  <Cat> (1,660)
S7261

>  <Name> (1,660)
Beta-Lapachone

>  <Synonyms> (1,660)
¦Â-Lapachone, ARQ-501

>  <Target> (1,660)
Topoisomerase

>  <Form> (1,660)
Free Base

>  <CAS> (1,660)
4707-32-8

>  <URL> (1,660)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
Erastin.cdx
csChFnd80/07302014132D

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2638

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C30H31ClN4O4

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S7242

>  <Name> (1,661)
Erastin

>  <Synonyms> (1,661)
N/A

>  <Target> (1,661)
Ferroptosis

>  <Form> (1,661)
Free Base

>  <CAS> (1,661)
571203-78-6

>  <URL> (1,661)
http://www.selleckchem.com/products/erastin.html

$$$$
AZD1981.cdx
csChFnd80/07302014132D

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GPR

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Free Base

>  <CAS> (1,662)
802904-66-1

>  <URL> (1,662)
http://www.selleckchem.com/products/azd1981.html

$$$$
XL388.cdx
csChFnd80/07302014132D

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mTOR

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Free Base

>  <CAS> (1,663)
1251156-08-7

>  <URL> (1,663)
http://www.selleckchem.com/products/xl388.html

$$$$
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csChFnd80/07302014132D

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>  <Formula> (1,664)
C27H28F3N7O3

>  <MolWeight> (1,664)
555.5515296

>  <Cat> (1,664)
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>  <Name> (1,664)
Rociletinib (CO-1686, AVL-301)

>  <Synonyms> (1,664)
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>  <Target> (1,664)
EGFR

>  <Form> (1,664)
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>  <CAS> (1,664)
1374640-70-6

>  <URL> (1,664)
http://www.selleckchem.com/products/co-1686.html

$$$$
KPT-185.cdx
csChFnd80/07302014132D

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>  <Formula> (1,665)
C16H16F3N3O3

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N/A

>  <Target> (1,665)
CRM1

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Free Base

>  <CAS> (1,665)
1333151-73-7

>  <URL> (1,665)
http://www.selleckchem.com/products/kpt-185.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/07302014132D

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56715-13-0

>  <URL> (1,666)
http://www.selleckchem.com/products/atenolol.html

$$$$
aminacrine.cdx
csChFnd80/07302014132D

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>  <Formula> (1,667)
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>  <MolWeight> (1,667)
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>  <Cat> (1,667)
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>  <Name> (1,667)
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9-Aminoacridine
Aminoacrid

>  <Synonyms> (1,667)
Aminacrine

>  <Target> (1,667)
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>  <Form> (1,667)
Free Base

>  <CAS> (1,667)
90-45-9

>  <URL> (1,667)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
bendroflumethiazide.cdx
csChFnd80/07302014132D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9450    2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    3.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    1.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    4.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    4.3198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033    2.2422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4630    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024    3.5985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808    5.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    5.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    4.2981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    2.1423    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    5.1335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    3.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    5.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202    3.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0718    4.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2742    3.6214    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
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,668)
2659

>  <Formula> (1,668)
C15H14F3N3O4S2

>  <MolWeight> (1,668)
421.4145696

>  <Cat> (1,668)
S4387

>  <Name> (1,668)
bendroflumethiazide

>  <Synonyms> (1,668)
Bendrofluazide

>  <Target> (1,668)
Others

>  <Form> (1,668)
Free Base

>  <CAS> (1,668)
73-48-3

>  <URL> (1,668)
http://www.selleckchem.com/products/bendroflumethiazide.html

$$$$
canrenoic acid, potassium salt.cdx
csChFnd80/07302014132D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367    5.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.6326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4042    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7 14  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 10 26  1  1  0  0  0
  2 27  1  1  0  0  0
  5 28  1  6  0  0  0
  1 29  1  6  0  0  0
  3 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,669)
2666

>  <Formula> (1,669)
C22H29KO4

>  <MolWeight> (1,669)
396.56156

>  <Cat> (1,669)
S4392

>  <Name> (1,669)
Potassium Canrenoate

>  <Synonyms> (1,669)
Canrenoic Acid Potassium Salt

>  <Target> (1,669)
Others

>  <Form> (1,669)
Canrenoate

>  <CAS> (1,669)
102731

>  <URL> (1,669)
http://www.selleckchem.com/products/potassium-canrenoate.html

$$$$
carbachol.cdx
csChFnd80/07302014132D

 11  9  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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    3.3664    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  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  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,670)
2667

>  <Formula> (1,670)
C6H15ClN2O2

>  <MolWeight> (1,670)
182.6485

>  <Cat> (1,670)
S4359

>  <Name> (1,670)
carbachol

>  <Synonyms> (1,670)
Carbamylcholine

>  <Target> (1,670)
Others

>  <Form> (1,670)
Chloride

>  <CAS> (1,670)
51-83-2

>  <URL> (1,670)
http://www.selleckchem.com/products/carbachol.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/07302014132D

 45 47  0  0  0  0  0  0  0  0999 V2000
    8.4354    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    4.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6478    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    4.1854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8602    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6478    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0727    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0727    6.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4975    6.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4975    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0727    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7100    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7100    8.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1348    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1348    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224   10.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7100    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0256   11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8192   11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1931   11.3119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.3420   12.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5017    9.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2183    4.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1395    7.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    4.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1759    8.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1292    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   20.7084   11.1708    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  0  0  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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
  9 29  1  1  0  0  0
  5 30  1  1  0  0  0
  2 31  1  1  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 14 34  2  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,671)
2669

>  <Formula> (1,671)
C34H48Na2O7

>  <MolWeight> (1,671)
614.72026

>  <Cat> (1,671)
S4368

>  <Name> (1,671)
Carbenoxolone disodiuM

>  <Synonyms> (1,671)
N/A

>  <Target> (1,671)
Others

>  <Form> (1,671)
disodiuM

>  <CAS> (1,671)
7421-40-1

>  <URL> (1,671)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
ceftazidime pentahydrate.cdx
csChFnd80/07302014132D

 43 41  0  0  0  0  0  0  0  0999 V2000
   10.1565    7.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5861    7.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5739    6.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577    5.8034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    6.5098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7424    6.5240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7632    7.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825   10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701   10.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5950   10.7033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.7986    8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2327    8.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4421    7.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4360    6.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2205    5.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0110    7.8885    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    7.7524    5.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    7.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    4.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    4.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    6.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3422    2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053    1.6694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    2.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7782    5.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3456   17.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895   17.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4676    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2237    7.4054    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  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  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
 12 18  1  0  0  0  0
  3 12  1  0  0  0  0
  8 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 25 27  1  0  0  0  0
 23 24  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
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 23 35  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  6  0  0  0
  6 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,672)
2670

>  <Formula> (1,672)
C22H32N6O12S2

>  <MolWeight> (1,672)
636.65248

>  <Cat> (1,672)
S4314

>  <Name> (1,672)
ceftazidime pentahydrate

>  <Synonyms> (1,672)
N/A

>  <Target> (1,672)
Others

>  <Form> (1,672)
Pentahydrate

>  <CAS> (1,672)
78439-06-2

>  <URL> (1,672)
http://www.selleckchem.com/products/ceftazidime-pentahydrate.html

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/07302014132D

 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
    0.7000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6485    4.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    5.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    4.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0366    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    0.0620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,673)
2674

>  <Formula> (1,673)
C19H36ClNO2

>  <MolWeight> (1,673)
345.94764

>  <Cat> (1,673)
S4373

>  <Name> (1,673)
DicycloMine  Hydrochloride

>  <Synonyms> (1,673)
Dicycloverine HCl

>  <Target> (1,673)
Others

>  <Form> (1,673)
Hydrochloride

>  <CAS> (1,673)
67-92-5

>  <URL> (1,673)
http://www.selleckchem.com/products/dicyclomine-hcl.html

$$$$
disopyramide phosphate.cdx
csChFnd80/07302014132D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.2000    4.2000    0.0000 C   0  0  3  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
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6000    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
    2.9876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    6.3000    0.0000 O   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
    2.9876    0.7000    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
    0.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.9876    0.0000 N   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
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9196    2.4827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9196    1.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5196    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9196    3.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3196    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  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  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  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 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,674)
2676

>  <Formula> (1,674)
C21H32N3O5P

>  <MolWeight> (1,674)
437.469641

>  <Cat> (1,674)
S4322

>  <Name> (1,674)
disopyramide phosphate

>  <Synonyms> (1,674)
N/A

>  <Target> (1,674)
Others

>  <Form> (1,674)
phosphate

>  <CAS> (1,674)
22059-60-5

>  <URL> (1,674)
http://www.selleckchem.com/products/disopyramide-phosphate.html

$$$$
fosfomycin tromethamine .cdx
csChFnd80/07302014132D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9124    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6124    2.6139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8249    1.9139    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    3.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312    0.7844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4525    3.6587    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  1  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  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
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,675)
2678

>  <Formula> (1,675)
C7H18NO7P

>  <MolWeight> (1,675)
259.194081

>  <Cat> (1,675)
S4385

>  <Name> (1,675)
fosfomycin tromethamine

>  <Synonyms> (1,675)
Phosphomycin Tromethamine, Phosphonomycin Tromethamine 

>  <Target> (1,675)
Others

>  <Form> (1,675)
tromethamine

>  <CAS> (1,675)
78964-85-9

>  <URL> (1,675)
http://www.selleckchem.com/products/fosfomycin-tromethamine.html

$$$$
IMipraMine hydrochloride.cdx
csChFnd80/07302014132D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.4322    5.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    3.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    3.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    5.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    7.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203    7.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    5.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    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  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  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  4  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,676)
2680

>  <Formula> (1,676)
C19H25ClN2

>  <MolWeight> (1,676)
316.8682

>  <Cat> (1,676)
S4377

>  <Name> (1,676)
IMipraMine hydrochloride

>  <Synonyms> (1,676)
Melipramine HCl

>  <Target> (1,676)
Others

>  <Form> (1,676)
hydrochloride

>  <CAS> (1,676)
113-52-0

>  <URL> (1,676)
http://www.selleckchem.com/products/imipramine-hcl.html

$$$$
metaraminol bitartrate.cdx
csChFnd80/07302014132D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6458    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,677)
2687

>  <Formula> (1,677)
C13H19NO8

>  <MolWeight> (1,677)
317.29186

>  <Cat> (1,677)
S4336

>  <Name> (1,677)
metaraminol bitartrate

>  <Synonyms> (1,677)
Metaradrine Bitartrate

>  <Target> (1,677)
Others

>  <Form> (1,677)
bitartrate

>  <CAS> (1,677)
33402-03-8

>  <URL> (1,677)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

$$$$
Misoprostol.cdx
csChFnd80/07302014132D

 27 27  0  0  0  0  0  0  0  0999 V2000
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   10.0289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,678)
2689

>  <Formula> (1,678)
C22H38O5

>  <MolWeight> (1,678)
382.53412

>  <Cat> (1,678)
S4415

>  <Name> (1,678)
Misoprostol

>  <Synonyms> (1,678)
N/A

>  <Target> (1,678)
Others

>  <Form> (1,678)
Free Base

>  <CAS> (1,678)
59122-46-2

>  <URL> (1,678)
http://www.selleckchem.com/products/misoprostol.html

$$$$
pentoxifylline.cdx
csChFnd80/07302014132D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,679)
2694

>  <Formula> (1,679)
C13H18N4O3

>  <MolWeight> (1,679)
278.30702

>  <Cat> (1,679)
S4345

>  <Name> (1,679)
pentoxifylline

>  <Synonyms> (1,679)
N/A

>  <Target> (1,679)
Others

>  <Form> (1,679)
Free Base

>  <CAS> (1,679)
1677687

>  <URL> (1,679)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
pimozide.cdx
csChFnd80/07302014132D

 34 38  0  0  0  0  0  0  0  0999 V2000
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  9  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,680)
2696

>  <Formula> (1,680)
C28H29F2N3O

>  <MolWeight> (1,680)
461.5461664

>  <Cat> (1,680)
S4358

>  <Name> (1,680)
pimozide

>  <Synonyms> (1,680)
N/A

>  <Target> (1,680)
Others

>  <Form> (1,680)
Free Base

>  <CAS> (1,680)
2062-78-4

>  <URL> (1,680)
http://www.selleckchem.com/products/pimozide.html

$$$$
tacrine hydrochlorid.cdx
csChFnd80/07302014132D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.2758    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,681)
2703

>  <Formula> (1,681)
C13H15ClN2

>  <MolWeight> (1,681)
234.7246

>  <Cat> (1,681)
S4357

>  <Name> (1,681)
tacrine hydrochlorid

>  <Synonyms> (1,681)
N/A

>  <Target> (1,681)
Others

>  <Form> (1,681)
hydrochlorid

>  <CAS> (1,681)
1684-40-8

>  <URL> (1,681)
http://www.selleckchem.com/products/tacrine-hcl.html

$$$$
terfenadine.cdx
csChFnd80/07302014132D

 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
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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terfenadine

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Free Base

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50679-08-8

>  <URL> (1,682)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/07302014132D

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Thioridazine hydrochloride

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Aldazine, Mellaril

>  <Target> (1,683)
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hydrochloride 

>  <CAS> (1,683)
130-61-0

>  <URL> (1,683)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
Ebastine.cdx
csChFnd80/07302014132D

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Free Base

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90729-43-4

>  <URL> (1,684)
http://www.selleckchem.com/products/ebastine.html

$$$$
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csChFnd80/07302014132D

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Histone Methyltransferase

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CFTR

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1191252-49-9

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Sorafenib

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Raf

>  <Form> (1,693)
Free Base

>  <CAS> (1,693)
284461-73-0

>  <URL> (1,693)
http://www.selleckchem.com/products/sorafenib.html

$$$$
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HDAC

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Free Base

>  <CAS> (1,694)
1215493-56-3

>  <URL> (1,694)
http://www.selleckchem.com/products/rg2833-rgfp109.html

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PF-562271.cdx
csChFnd80/07302014132D

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PF-562271 HCl

>  <Synonyms> (1,695)
N/A

>  <Target> (1,695)
FAK

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Hydrochloride

>  <URL> (1,695)
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KPT-330.cdx
csChFnd80/07302014132D

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CRM1

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Free Base

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1393477-72-9

>  <URL> (1,696)
http://www.selleckchem.com/products/kpt-330.html

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ASP3026   structure.cdx
csChFnd80/07302014132D

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1243244-14-5

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315706-13-9

>  <URL> (1,702)
http://www.selleckchem.com/products/4egi-1.html

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CDK

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Free Base

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1211441-98-3

>  <URL> (1,703)
http://www.selleckchem.com/products/lee011.html

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E-64d

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Cysteine Protease

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Free Base

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88321-09-9

>  <URL> (1,704)
http://www.selleckchem.com/products/Aloxistatin.html

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236392-56-6

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M  END
>  <Mol_ID> (1,715)
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>  <Formula> (1,715)
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>  <Cat> (1,715)
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>  <Name> (1,715)
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>  <Synonyms> (1,715)
N/A

>  <Target> (1,715)
Kinesin

>  <Form> (1,715)
Free Base

>  <CAS> (1,715)
1246529-32-7

>  <URL> (1,715)
http://www.selleckchem.com/products/mpi-0479605.html

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,716)
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>  <Formula> (1,716)
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>  <MolWeight> (1,716)
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>  <Cat> (1,716)
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>  <Name> (1,716)
Ascomycin (FK520)

>  <Synonyms> (1,716)
FR 900520, Immunomycin

>  <Target> (1,716)
Antifection

>  <Form> (1,716)
Free Base

>  <CAS> (1,716)
104987-12-4

>  <URL> (1,716)
http://www.selleckchem.com/products/ascomycin-fk520.html

$$$$
GSK923295.cdx
csChFnd80/07302014132D

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>  <Name> (1,717)
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>  <Synonyms> (1,717)
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>  <Target> (1,717)
Kinesin

>  <Form> (1,717)
Free Base

>  <CAS> (1,717)
1088965-37-0

>  <URL> (1,717)
http://www.selleckchem.com/products/gsk923295.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
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p38 MAPK

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585543-15-3

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

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NF-¦ÊB

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Free Base

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913822-46-5

>  <URL> (1,719)
http://www.selleckchem.com/products/sc75741.html

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AZD9668.cdx
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Serine Protease

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848141-11-7

>  <URL> (1,720)
http://www.selleckchem.com/products/avelestat-azd9668.html

$$$$
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356057-34-6

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$$$$
AZD1208.cdx
csChFnd80/07302014132D

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C21H21N3O2S

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379.47534

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S7104

>  <Name> (1,722)
AZD1208

>  <Synonyms> (1,722)
N/A

>  <Target> (1,722)
Pim

>  <Form> (1,722)
Free Base

>  <CAS> (1,722)
1204144-28-4

>  <URL> (1,722)
http://www.selleckchem.com/products/azd-1208.html

$$$$
CX-6258 HCl .cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,723)
2830

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C26H25Cl2N3O3

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498.401

>  <Cat> (1,723)
S7041

>  <Name> (1,723)
CX-6258 HCl

>  <Synonyms> (1,723)
N/A

>  <Target> (1,723)
Pim

>  <Form> (1,723)
Hydrochloride

>  <CAS> (1,723)
1353859-00-3

>  <URL> (1,723)
http://www.selleckchem.com/products/CX-6258.html

$$$$
EHT 1864.cdx
csChFnd80/07302014132D

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M  END
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2831

>  <Formula> (1,724)
C25H29Cl2F3N2O4S

>  <MolWeight> (1,724)
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>  <Cat> (1,724)
S7482

>  <Name> (1,724)
EHT 1864 2HCl

>  <Synonyms> (1,724)
N/A

>  <Target> (1,724)
Rho

>  <Form> (1,724)
Dihydrochloride

>  <CAS> (1,724)
754240-09-0

>  <URL> (1,724)
http://www.selleckchem.com/products/eht-1864.html

$$$$
PF-04620110.cdx
csChFnd80/07302014132D

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>  <Target> (1,725)
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>  <Form> (1,725)
Free Base

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1109276-89-2

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M  END
>  <Mol_ID> (1,730)
2858

>  <Formula> (1,730)
C34H63N5O9

>  <MolWeight> (1,730)
685.89212

>  <Cat> (1,730)
S7381

>  <Name> (1,730)
Pepstatin A

>  <Synonyms> (1,730)
N/A

>  <Target> (1,730)
HIV Protease

>  <Form> (1,730)
Free Base

>  <CAS> (1,730)
26305-03-3

>  <URL> (1,730)
http://www.selleckchem.com/products/pepstatin-a.html

$$$$
PD173955 .cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,731)
2859

>  <Formula> (1,731)
C21H18Cl2N4OS

>  <MolWeight> (1,731)
445.36482

>  <Cat> (1,731)
S7269

>  <Name> (1,731)
PD173955

>  <Synonyms> (1,731)
N/A 

>  <Target> (1,731)
Bcr-Abl

>  <Form> (1,731)
Free Base

>  <CAS> (1,731)
260415-63-2

>  <URL> (1,731)
http://www.selleckchem.com/products/pd173955.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,732)
2860

>  <Formula> (1,732)
C10H19N2O5P

>  <MolWeight> (1,732)
278.242021

>  <Cat> (1,732)
S7548

>  <Name> (1,732)
Rilmenidine Phosphate

>  <Synonyms> (1,732)
N/A

>  <Target> (1,732)
Others

>  <Form> (1,732)
Phosphate

>  <CAS> (1,732)
85409-38-7

>  <URL> (1,732)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

$$$$
BAY 87-2243.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,733)
2861

>  <Formula> (1,733)
C26H26F3N7O2

>  <MolWeight> (1,733)
525.5255496

>  <Cat> (1,733)
S7309

>  <Name> (1,733)
BAY 87-2243

>  <Synonyms> (1,733)
N/A

>  <Target> (1,733)
HIF

>  <Form> (1,733)
Free Base

>  <CAS> (1,733)
1227158-85-1

>  <URL> (1,733)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
Micafungin sodium.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,734)
2865

>  <Formula> (1,734)
C56H70N9NaO23S

>  <MolWeight> (1,734)
1292.25627

>  <Cat> (1,734)
S4287

>  <Name> (1,734)
Micafungin Sodium

>  <Synonyms> (1,734)
FK463 Sodium

>  <Target> (1,734)
Antifection

>  <Form> (1,734)
Sodium Salt

>  <CAS> (1,734)
208538-73-2

>  <URL> (1,734)
http://www.selleckchem.com/products/micafungin-sodium.html

$$$$
Zotarolimus.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,735)
2866

>  <Formula> (1,735)
C52H79N5O12

>  <MolWeight> (1,735)
966.20996

>  <Cat> (1,735)
S7091

>  <Name> (1,735)
Zotarolimus (ABT-578)

>  <Synonyms> (1,735)
N/A

>  <Target> (1,735)
mTOR

>  <Form> (1,735)
Free Base

>  <CAS> (1,735)
221877-54-9

>  <URL> (1,735)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
N6022.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,736)
2870

>  <Formula> (1,736)
C24H22N4O3

>  <MolWeight> (1,736)
414.45648

>  <Cat> (1,736)
S7589

>  <Name> (1,736)
N6022

>  <Synonyms> (1,736)
N/A

>  <Target> (1,736)
Others

>  <Form> (1,736)
Free Base

>  <CAS> (1,736)
1208315-24-5

>  <URL> (1,736)
http://www.selleckchem.com/products/n6022.html

$$$$
Amifostine .cdx
csChFnd80/07302014132D

 15 11  0  0  0  0  0  0  0  0999 V2000
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   13.0779    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7669    2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384    3.0207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0972    2.6835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4559    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   11.6794    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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,737)
2876

>  <Formula> (1,737)
C5H21N2O6PS

>  <MolWeight> (1,737)
268.268801

>  <Cat> (1,737)
S4298

>  <Name> (1,737)
Amifostine

>  <Synonyms> (1,737)
N/A

>  <Target> (1,737)
Others

>  <Form> (1,737)
Trihydrate

>  <CAS> (1,737)
112901-68-5

>  <URL> (1,737)
http://www.selleckchem.com/products/amifostine.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/07302014132D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
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 22 27  1  0  0  0  0
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M  END
>  <Mol_ID> (1,738)
2877

>  <Formula> (1,738)
C20H18FN5O2

>  <MolWeight> (1,738)
379.3876232

>  <Cat> (1,738)
S7097

>  <Name> (1,738)
HSP990 (NVP-HSP990)

>  <Synonyms> (1,738)
N/A

>  <Target> (1,738)
HSP (e.g. HSP90)

>  <Form> (1,738)
Free Base

>  <CAS> (1,738)
934343-74-5

>  <URL> (1,738)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
Biapenem.cdx
csChFnd80/07302014132D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.1544    0.4326    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.8229    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 10 16  1  0  0  0  0
 10 14  1  0  0  0  0
 16 17  2  0  0  0  0
 13 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 11 22  1  0  0  0  0
  9 12  1  0  0  0  0
  7  9  1  0  0  0  0
 14 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,739)
2878

>  <Formula> (1,739)
C15H18N4O4S

>  <MolWeight> (1,739)
350.39282

>  <Cat> (1,739)
S1370

>  <Name> (1,739)
Biapenem

>  <Synonyms> (1,739)
L-627, LJC10627

>  <Target> (1,739)
Antifection

>  <Form> (1,739)
Free Base

>  <CAS> (1,739)
120410-24-4

>  <URL> (1,739)
http://www.selleckchem.com/products/Biapenem.html

$$$$
Caspofungin acetate.cdx
csChFnd80/07302014132D

 90 91  0  0  0  0  0  0  0  0999 V2000
    1.2082   14.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8332   12.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   13.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   12.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0457   11.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Name> (1,740)
Caspofungin Acetate

>  <Synonyms> (1,740)
N/A

>  <Target> (1,740)
Antifection

>  <Form> (1,740)
diacetate

>  <CAS> (1,740)
179463-17-3

>  <URL> (1,740)
http://www.selleckchem.com/products/caspofungin-acetate.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/07302014132D

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>  <Name> (1,741)
Paliperidone

>  <Synonyms> (1,741)
N/A

>  <Target> (1,741)
Dopamine Receptor

>  <Form> (1,741)
Free Base

>  <CAS> (1,741)
144598-75-4

>  <URL> (1,741)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
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csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,745)
2886

>  <Formula> (1,745)
C42H40N2O8

>  <MolWeight> (1,745)
700.7756

>  <Cat> (1,745)
S8061

>  <Name> (1,745)
Sabutoclax

>  <Synonyms> (1,745)
BI-97C1

>  <Target> (1,745)
Bcl-2

>  <Form> (1,745)
Free Base

>  <CAS> (1,745)
1228108-65-3

>  <URL> (1,745)
http://www.selleckchem.com/products/sabutoclax.html

$$$$
Lomitapide.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,746)
2887

>  <Formula> (1,746)
C39H37F6N3O2

>  <MolWeight> (1,746)
693.7203992

>  <Cat> (1,746)
S7635

>  <Name> (1,746)
Lomitapide

>  <Synonyms> (1,746)
N/A

>  <Target> (1,746)
Others

>  <Form> (1,746)
Free Base

>  <CAS> (1,746)
182431-12-5

>  <URL> (1,746)
http://www.selleckchem.com/products/lomitapide.html

$$$$
filgotinib.cdx
csChFnd80/07302014132D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,747)
2891

>  <Formula> (1,747)
C21H23N5O3S

>  <MolWeight> (1,747)
425.50402

>  <Cat> (1,747)
S7605

>  <Name> (1,747)
Filgotinib£¨GLPG0643)

>  <Synonyms> (1,747)
N/A

>  <Target> (1,747)
JAK

>  <Form> (1,747)
Free Base

>  <CAS> (1,747)
1206161-97-8

>  <URL> (1,747)
http://www.selleckchem.com/products/filgotinib.html

$$$$
Erythromycin cyclocarbonate.cdx
csChFnd80/07302014132D

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    6.0622    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 32  1  0  0  0  0
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 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  6  0  0  0
  4 44  1  6  0  0  0
 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 45  1  0  0  0  0
 47 51  1  6  0  0  0
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 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 55  1  6  0  0  0
 45 56  1  6  0  0  0
M  END
>  <Mol_ID> (1,748)
2894

>  <Formula> (1,748)
C38H65NO14

>  <MolWeight> (1,748)
759.921

>  <Cat> (1,748)
S7550

>  <Name> (1,748)
Erythromycin Cyclocarbonate

>  <Synonyms> (1,748)
N/A

>  <Target> (1,748)
Antifection

>  <Form> (1,748)
Free Base

>  <CAS> (1,748)
55224-05-0

>  <URL> (1,748)
http://www.selleckchem.com/products/erythromycin-cyclocarbonate.html

$$$$
LCL161.cdx
csChFnd80/07302014132D

 35 38  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
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    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (1,749)
2896

>  <Formula> (1,749)
C26H33FN4O3S

>  <MolWeight> (1,749)
500.6286232

>  <Cat> (1,749)
S7009

>  <Name> (1,749)
LCL161

>  <Synonyms> (1,749)
N/A

>  <Target> (1,749)
IAP

>  <Form> (1,749)
Free Base

>  <CAS> (1,749)
1005342-46-0

>  <URL> (1,749)
http://www.selleckchem.com/products/lcl161.html

$$$$
Tasquinimod .cdx
csChFnd80/07302014132D

 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
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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
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   12.1244    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
  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
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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 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,750)
2898

>  <Formula> (1,750)
C20H17F3N2O4

>  <MolWeight> (1,750)
406.3551896

>  <Cat> (1,750)
S7617

>  <Name> (1,750)
Tasquinimod

>  <Synonyms> (1,750)
ABR-215050

>  <Target> (1,750)
HDAC

>  <Form> (1,750)
Free Base

>  <CAS> (1,750)
254964-60-8

>  <URL> (1,750)
http://www.selleckchem.com/products/tasquinimod.html

$$$$
Anacardic Acid.cdx
csChFnd80/07302014132D

 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
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,751)
2900

>  <Formula> (1,751)
C22H36O3

>  <MolWeight> (1,751)
348.51944

>  <Cat> (1,751)
S7582

>  <Name> (1,751)
Anacardic Acid

>  <Synonyms> (1,751)
6-pentadecylsalicylic Acid

>  <Target> (1,751)
Histone Acetyltransferase

>  <Form> (1,751)
Free Base

>  <CAS> (1,751)
16611-84-0

>  <URL> (1,751)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
LY2874455.cdx
csChFnd80/07302014132D

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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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    3.6373    2.1000    0.0000 C   0  0  2  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
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M  END
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2906

>  <Formula> (1,752)
C21H19Cl2N5O2

>  <MolWeight> (1,752)
444.31386

>  <Cat> (1,752)
S7057

>  <Name> (1,752)
LY2874455

>  <Synonyms> (1,752)
N/A

>  <Target> (1,752)
FGFR

>  <Form> (1,752)
Free Base

>  <CAS> (1,752)
1254473-64-7

>  <URL> (1,752)
http://www.selleckchem.com/products/ly2874455.html

$$$$
EW-7197.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,753)
2915

>  <Formula> (1,753)
C22H18FN7

>  <MolWeight> (1,753)
399.4236232

>  <Cat> (1,753)
S7530

>  <Name> (1,753)
EW-7197

>  <Synonyms> (1,753)
N/A

>  <Target> (1,753)
TGF-beta/Smad

>  <Form> (1,753)
Free Base

>  <CAS> (1,753)
1352608-82-2

>  <URL> (1,753)
http://www.selleckchem.com/products/ew-7197.html

$$$$
Heparin sodium.cdx
csChFnd80/07302014132D

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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (1,754)
2917

>  <Formula> (1,754)
C33H47N3O39R4S6-8

>  <MolWeight> (1,754)
1302.11298

>  <Cat> (1,754)
S1346

>  <Name> (1,754)
Heparin sodium

>  <Synonyms> (1,754)
N/A

>  <Target> (1,754)
Others

>  <Form> (1,754)
Sodium salt

>  <CAS> (1,754)
2608411

>  <URL> (1,754)
http://www.selleckchem.com/products/Heparin-sodium.html

$$$$
Nedaplatin.cdx
csChFnd80/07302014132D
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
    2.4062    2.2528    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    1.0368    1.9618    0.0000 C   0  0  0  0  0  0  0  5  2  0  0  0
    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
    6.5243    0.0697    0.0000 R   0  0  0  0  0  0  0  2  3  1  0  0
  1  2  1  0  0  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> (1,755)
2918

>  <Formula> (1,755)
R + C2H2O3Pt  -> R  [+ C2H2O3Pt]

>  <MolWeight> (1,755)
269.11348

>  <Cat> (1,755)
S1826

>  <Name> (1,755)
Nedaplatin

>  <Synonyms> (1,755)
N/A

>  <Target> (1,755)
DNA/RNA Synthesis

>  <Form> (1,755)
Free Base

>  <CAS> (1,755)
95734-82-0

>  <URL> (1,755)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/07302014132D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    8.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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 13  7  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,756)
2920

>  <Formula> (1,756)
C17H22N8O

>  <MolWeight> (1,756)
354.40958

>  <Cat> (1,756)
S7016

>  <Name> (1,756)
VS-5584 (SB2343)

>  <Synonyms> (1,756)
N/A

>  <Target> (1,756)
PI3K

>  <Form> (1,756)
Free Base

>  <CAS> (1,756)
1246560-33-7

>  <URL> (1,756)
http://www.selleckchem.com/products/vs-5584-sb2343.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1244    3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7772    6.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  2  0  0  0  0
  6 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 26  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,757)
2929

>  <Formula> (1,757)
C20H28ClN7O3S

>  <MolWeight> (1,757)
481.99942

>  <Cat> (1,757)
S7634

>  <Name> (1,757)
Cerdulatinib (PRT062070, PRT2070)

>  <Synonyms> (1,757)
N/A

>  <Target> (1,757)
JAK

>  <Form> (1,757)
Hydrochloride

>  <CAS> (1,757)
1369761-01-2

>  <URL> (1,757)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
Obeticholic acid.cdx
csChFnd80/07302014132D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  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  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
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    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.2746    4.9000    0.0000 C   0  0  3  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
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    8.6061    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.7326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.7143    7.6059    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  1  0  0  0  0
 10  5  1  0  0  0  0
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 17 22  1  1  0  0  0
 22 23  1  6  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
 26 28  2  0  0  0  0
  8 29  1  6  0  0  0
  7 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,758)
2931

>  <Formula> (1,758)
C26H44O4

>  <MolWeight> (1,758)
420.62516

>  <Cat> (1,758)
S7660

>  <Name> (1,758)
Obeticholic Acid

>  <Synonyms> (1,758)
INT-747, 6-ECDCA

>  <Target> (1,758)
FXR

>  <Form> (1,758)
Free Base

>  <CAS> (1,758)
459789-99-2

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/07302014132D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  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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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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Autophagy

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747-36-4

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http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

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CXCR

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182498-32-4

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Histone Methyltransferase

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Free Base

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1271738-62-5

>  <URL> (1,761)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

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http://www.selleckchem.com/products/lcz696.html

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no

>  <URL> (1,763)
http://www.selleckchem.com/products/dtp3.html

$$$$
Ledipasvir (GS5885) .cdx
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Ledipasvir (GS5885)

>  <Synonyms> (1,764)
N/A

>  <Target> (1,764)
HCV Protease

>  <Form> (1,764)
Free Base

>  <CAS> (1,764)
1256388-51-8

>  <URL> (1,764)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
KPT-335.cdx
csChFnd80/07302014132D

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CRM1

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Free Base

>  <CAS> (1,765)
1392136-43-4

>  <URL> (1,765)
http://www.selleckchem.com/products/verdinexor-kpt-335.html

$$$$
Lomitapide mesylate.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,766)
2944

>  <Formula> (1,766)
C40H41F6N3O5S

>  <MolWeight> (1,766)
789.8260592

>  <Cat> (1,766)
S7633

>  <Name> (1,766)
Lomitapide Mesylate

>  <Synonyms> (1,766)
N/A

>  <Target> (1,766)
Others

>  <Form> (1,766)
Mesylate

>  <CAS> (1,766)
202914-84-9

>  <URL> (1,766)
http://www.selleckchem.com/products/lomitapide-mesylate.html

$$$$
Isepamicin sulfate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,767)
2945

>  <Formula> (1,767)
C22H45N5O16S

>  <MolWeight> (1,767)
667.6816

>  <Cat> (1,767)
S4271

>  <Name> (1,767)
Isepamicin Sulphate

>  <Synonyms> (1,767)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (1,767)
Antifection

>  <Form> (1,767)
Sulphate

>  <CAS> (1,767)
67814-76-0

>  <URL> (1,767)
http://www.selleckchem.com/products/isepamicin-sulphate.html

$$$$
ML141.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,768)
2947

>  <Formula> (1,768)
C22H21N3O3S

>  <MolWeight> (1,768)
407.48544

>  <Cat> (1,768)
S7686

>  <Name> (1,768)
ML141

>  <Synonyms> (1,768)
CID-2950007

>  <Target> (1,768)
Rho

>  <Form> (1,768)
Free Base

>  <CAS> (1,768)
71203-35-5

>  <URL> (1,768)
http://www.selleckchem.com/products/ml141.html

$$$$
PX-478 2HCl.cdx
csChFnd80/07302014132D

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Poziotinib (HM781-36B, NOV120101).cdx
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1092364-38-9

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LY2584702.cdx
csChFnd80/07302014132D

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1082949-67-4

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HDAC

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>  <CAS> (1,777)
910462-43-0

>  <URL> (1,777)
http://www.selleckchem.com/products/4sc-202.html

$$$$
BAF312 (Siponimod).cdx
csChFnd80/07302014132D

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>  <Formula> (1,778)
C29H35F3N2O3

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>  <Name> (1,778)
BAF312 (Siponimod)

>  <Synonyms> (1,778)
N/A

>  <Target> (1,778)
S1P Receptor

>  <Form> (1,778)
Free Base

>  <CAS> (1,778)
1230487-00-9

>  <URL> (1,778)
http://www.selleckchem.com/products/baf312-siponimod.html

$$$$
FTI 277 HCl.cdx
csChFnd80/07302014132D

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C22H30ClN3O3S2

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>  <Name> (1,779)
FTI 277 HCl

>  <Synonyms> (1,779)
N/A

>  <Target> (1,779)
Transferase

>  <Form> (1,779)
hydrochloride salt

>  <CAS> (1,779)
180977-34-8

>  <URL> (1,779)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/07302014132D

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>  <Formula> (1,780)
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GKT137831

>  <Synonyms> (1,780)
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>  <Target> (1,780)
NADPH oxidase

>  <Form> (1,780)
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>  <CAS> (1,780)
1218942-37-0

>  <URL> (1,780)
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$$$$
Salirasib.cdx
csChFnd80/07302014132D

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>  <Cat> (1,781)
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>  <Name> (1,781)
Salirasib

>  <Synonyms> (1,781)
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>  <Target> (1,781)
Rho

>  <Form> (1,781)
Free Base

>  <CAS> (1,781)
162520-00-5

>  <URL> (1,781)
http://www.selleckchem.com/products/salirasib.html

$$$$
SD208.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,793)
3002

>  <Formula> (1,793)
C43H59NO17

>  <MolWeight> (1,793)
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>  <Cat> (1,793)
S7787

>  <Name> (1,793)
Docetaxel Trihydrate

>  <Synonyms> (1,793)
RP56976 (NSC 628503) Trihydrate

>  <Target> (1,793)
Microtubule Associated

>  <Form> (1,793)
Trihydrate

>  <CAS> (1,793)
148408-66-6

>  <URL> (1,793)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,794)
3003

>  <Formula> (1,794)
C20H19N5Na2O6R

>  <MolWeight> (1,794)
471.3743

>  <Cat> (1,794)
S7785

>  <Name> (1,794)
Pemetrexed Disodium Hydrate

>  <Synonyms> (1,794)
LY-231514 Disodium Hydrate

>  <Target> (1,794)
DHFR

>  <Form> (1,794)
Disodium Hydrate

>  <CAS> (1,794)
357166-30-4

>  <URL> (1,794)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
EPZ015666.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,795)
3004

>  <Formula> (1,795)
C20H25N5O3

>  <MolWeight> (1,795)
383.4442

>  <Cat> (1,795)
S7748

>  <Name> (1,795)
EPZ015666

>  <Synonyms> (1,795)
N/A

>  <Target> (1,795)
Histone Methyltransferase

>  <Form> (1,795)
Free Base

>  <CAS> (1,795)
1616391-65-1

>  <URL> (1,795)
http://www.selleckchem.com/products/epz015666.html

$$$$
LM-3573.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,796)
3006

>  <Formula> (1,796)
C22H28ClN7O3S

>  <MolWeight> (1,796)
506.02082

>  <Cat> (1,796)
S7782

>  <Name> (1,796)
Dasatinib Monohydrate

>  <Synonyms> (1,796)
BMS-354825 Monohydrate

>  <Target> (1,796)
Src

>  <Form> (1,796)
Monohydrate

>  <CAS> (1,796)
863127-77-9

>  <URL> (1,796)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/07302014132D

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>  <Formula> (1,797)
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>  <MolWeight> (1,797)
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>  <Name> (1,797)
Sunitinib

>  <Synonyms> (1,797)
SU11248

>  <Target> (1,797)
PDGFR

>  <Form> (1,797)
Free Base

>  <CAS> (1,797)
557795-19-4

>  <URL> (1,797)
http://www.selleckchem.com/products/sunitinib.html

$$$$
Elacridar.cdx
csChFnd80/07302014132D

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3008

>  <Formula> (1,798)
C34H33N3O5

>  <MolWeight> (1,798)
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>  <Cat> (1,798)
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>  <Name> (1,798)
Elacridar (GF120918)

>  <Synonyms> (1,798)
N/A

>  <Target> (1,798)
P-gp

>  <Form> (1,798)
Free Base

>  <CAS> (1,798)
143664-11-3

>  <URL> (1,798)
http://www.selleckchem.com/products/elacridar-gf120918.html

$$$$
Erlotinib free Base.cdx
csChFnd80/07302014132D

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3009

>  <Formula> (1,799)
C22H23N3O4

>  <MolWeight> (1,799)
393.43572

>  <Cat> (1,799)
S7786

>  <Name> (1,799)
Erlotinib

>  <Synonyms> (1,799)
CP358774, NSC 718781

>  <Target> (1,799)
EGFR

>  <Form> (1,799)
Free Base

>  <CAS> (1,799)
183321-74-6

>  <URL> (1,799)
http://www.selleckchem.com/products/erlotinib.html

$$$$
LB-100.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,800)
3010

>  <Formula> (1,800)
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268.3089

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S7537

>  <Name> (1,800)
LB-100

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N/A

>  <Target> (1,800)
phosphatase

>  <Form> (1,800)
Free Base

>  <CAS> (1,800)
1026680-07-8

>  <URL> (1,800)
http://www.selleckchem.com/products/lb-100.html

$$$$
CL-387785.cdx
csChFnd80/07302014132D

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>  <Formula> (1,801)
C18H13BrN4O

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EGFR

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194423-06-8

>  <URL> (1,801)
http://www.selleckchem.com/products/cl-387785-eki-785.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,802)
3012

>  <Formula> (1,802)
C24H30ClN7O2

>  <MolWeight> (1,802)
483.9937

>  <Cat> (1,802)
S1116

>  <Name> (1,802)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (1,802)
N/A

>  <Target> (1,802)
CDK

>  <Form> (1,802)
Hydrochloride

>  <CAS> (1,802)
827022-32-2, 571190-30-2 (free base)

>  <URL> (1,802)
http://www.selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,803)
3013

>  <Formula> (1,803)
C26H35N7O6S

>  <MolWeight> (1,803)
573.6644

>  <Cat> (1,803)
S1579

>  <Name> (1,803)
PD 0332991 (Palbociclib) Isethionate

>  <Synonyms> (1,803)
N/A

>  <Target> (1,803)
CDK

>  <Form> (1,803)
Isethionate

>  <CAS> (1,803)
827022-33-3, 571190-30-2(free base)

>  <URL> (1,803)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
S-crizotinib.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,804)
3014

>  <Formula> (1,804)
C21H22Cl2FN5O

>  <MolWeight> (1,804)
450.3366832

>  <Cat> (1,804)
S7505

>  <Name> (1,804)
(S)-crizotinib

>  <Synonyms> (1,804)
N/A

>  <Target> (1,804)
MTH1

>  <Form> (1,804)
Free Base

>  <CAS> (1,804)
1374356-45-2

>  <URL> (1,804)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/07302014132D

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3015

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C29H34Cl2FN3O3

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MI-773 (SAR405838)

>  <Synonyms> (1,805)
N/A

>  <Target> (1,805)
Mdm2

>  <Form> (1,805)
Free Base

>  <CAS> (1,805)
1303607-60-4

>  <URL> (1,805)
http://www.selleckchem.com/products/mi-773-sar405838.html

$$$$
Combretastatin A4.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,806)
3019

>  <Formula> (1,806)
C18H20O5

>  <MolWeight> (1,806)
316.3484

>  <Cat> (1,806)
S7783

>  <Name> (1,806)
Combretastatin A4

>  <Synonyms> (1,806)
N/A

>  <Target> (1,806)
Microtubule Associated

>  <Form> (1,806)
Free Base

>  <CAS> (1,806)
117048-59-6

>  <URL> (1,806)
http://www.selleckchem.com/products/combretastatin-a4.html

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,807)
3020

>  <Formula> (1,807)
C26H24N6O2S2

>  <MolWeight> (1,807)
516.63776

>  <Cat> (1,807)
S7792

>  <Name> (1,807)
SRT2104 (GSK2245840)

>  <Synonyms> (1,807)
N/A

>  <Target> (1,807)
Sirtuin

>  <Form> (1,807)
Free Base

>  <CAS> (1,807)
1093403-33-8

>  <URL> (1,807)
http://www.selleckchem.com/products/srt2104-gsk2245840.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,808)
3024

>  <Formula> (1,808)
C32H33ClFN5O11

>  <MolWeight> (1,808)
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>  <Cat> (1,808)
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>  <Name> (1,808)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (1,808)
N/A

>  <Target> (1,808)
EGFR

>  <Form> (1,808)
Dimaleate

>  <CAS> (1,808)
850140-73-7

>  <URL> (1,808)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/07302014132D

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1439399-58-2

>  <URL> (1,810)
http://www.selleckchem.com/products/cb-839.html

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Pilaralisib (XL147)

>  <Synonyms> (1,814)
N/A

>  <Target> (1,814)
PI3K

>  <Form> (1,814)
Free Base

>  <CAS> (1,814)
934526-89-3

>  <URL> (1,814)
http://www.selleckchem.com/products/pilaralisib-xl147.html

$$$$
s4030.cdx
csChFnd80/07302014132D

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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> (1,815)
3045

>  <Formula> (1,815)
C27H64N7O11R4S

>  <MolWeight> (1,815)
694.90236

>  <Cat> (1,815)
S4030

>  <Name> (1,815)
Gentamicin Sulfate

>  <Synonyms> (1,815)
NSC-82261, SCH9724

>  <Target> (1,815)
Antifection

>  <Form> (1,815)
Sulfate

>  <CAS> (1,815)
1405-41-0

>  <URL> (1,815)
http://www.selleckchem.com/products/gentamicin-sulfate.html

$$$$
AT7519 HCl.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,816)
3046

>  <Formula> (1,816)
C16H18Cl3N5O2

>  <MolWeight> (1,816)
418.70542

>  <Cat> (1,816)
S7808

>  <Name> (1,816)
AT7519 HCl

>  <Synonyms> (1,816)
N/A

>  <Target> (1,816)
CDK

>  <Form> (1,816)
Hydrochloride

>  <CAS> (1,816)
902135-91-5

>  <URL> (1,816)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
ARRY-614.cdx
csChFnd80/07302014132D

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p38 MAPK

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945614-12-0

>  <URL> (1,817)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

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Raf

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Free Base

>  <CAS> (1,818)
1454682-72-4

>  <URL> (1,818)
http://www.selleckchem.com/products/ly3009120.html

$$$$
PLX3397.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,819)
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>  <Formula> (1,819)
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>  <Name> (1,819)
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>  <Synonyms> (1,819)
N/A

>  <Target> (1,819)
CSF-1R

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Free Base

>  <CAS> (1,819)
1029044-16-3

>  <URL> (1,819)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

$$$$
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csChFnd80/07302014132D

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Cobimetinib (GDC-0973, RG7420)

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XL518

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MEK

>  <Form> (1,820)
Free Base

>  <CAS> (1,820)
934660-93-2

>  <URL> (1,820)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
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>  <Mol_ID> (1,821)
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>  <Name> (1,821)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (1,821)
N/A

>  <Target> (1,821)
ERK

>  <Form> (1,821)
Free Base

>  <CAS> (1,821)
869886-67-9

>  <URL> (1,821)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,822)
3057

>  <Formula> (1,822)
C21H29N6O5P

>  <MolWeight> (1,822)
476.465921

>  <Cat> (1,822)
S7856

>  <Name> (1,822)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (1,822)
N/A

>  <Target> (1,822)
Reverse Transcriptase

>  <Form> (1,822)
Free Base

>  <CAS> (1,822)
379270-37-8

>  <URL> (1,822)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
Licochalcone A.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,823)
3060

>  <Formula> (1,823)
C21H22O4

>  <MolWeight> (1,823)
338.39698

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S7828

>  <Name> (1,823)
Licochalcone A

>  <Synonyms> (1,823)
N/A

>  <Target> (1,823)
Estrogen/progestogen Receptor

>  <Form> (1,823)
Free Base

>  <CAS> (1,823)
58749-22-7

>  <URL> (1,823)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,824)
3061

>  <Formula> (1,824)
C21H30O6

>  <MolWeight> (1,824)
378.4593

>  <Cat> (1,824)
S7445

>  <Name> (1,824)
E3330

>  <Synonyms> (1,824)
N/A

>  <Target> (1,824)
DNA/RNA Synthesis

>  <Form> (1,824)
Free Base

>  <CAS> (1,824)
136164-66-4

>  <URL> (1,824)
http://www.selleckchem.com/products/e3330.html

$$$$
Endoxifen HCl.cdx
csChFnd80/07302014132D

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Estrogen/progestogen Receptor

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1032008-74-4

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http://www.selleckchem.com/products/endoxifen-hcl.html

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EMD 121974, NSC 707544

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Integrin

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>  <CAS> (1,826)
188968-51-6

>  <URL> (1,826)
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259793-96-9

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724741-75-7

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944118-01-8

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915385-81-8

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SGLT

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1018899-04-1

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789-61-7

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3083

>  <Formula> (1,837)
C26H21N3O3

>  <MolWeight> (1,837)
423.46324

>  <Cat> (1,837)
S7777

>  <Name> (1,837)
Coelenterazine

>  <Synonyms> (1,837)
N/A

>  <Target> (1,837)
Others

>  <Form> (1,837)
Free Base

>  <CAS> (1,837)
55779-48-1

>  <URL> (1,837)
http://www.selleckchem.com/products/coelenterazine.html

$$$$
Vorapaxar (SCH 530348).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,838)
3084

>  <Formula> (1,838)
C29H33FN2O4

>  <MolWeight> (1,838)
492.5817232

>  <Cat> (1,838)
S8067

>  <Name> (1,838)
Vorapaxar (SCH 530348)

>  <Synonyms> (1,838)
SCH 530348, MK-5348

>  <Target> (1,838)
Protease-activated Receptor

>  <Form> (1,838)
Free Base

>  <CAS> (1,838)
618385-01-6

>  <URL> (1,838)
http://www.selleckchem.com/products/vorapaxar.html

$$$$
SKF38393.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,839)
3085

>  <Formula> (1,839)
C16H18ClNO2

>  <MolWeight> (1,839)
291.77262

>  <Cat> (1,839)
S7993

>  <Name> (1,839)
SKF38393 HCl

>  <Synonyms> (1,839)
N/A

>  <Target> (1,839)
Dopamine Receptor

>  <Form> (1,839)
Hydrochloride

>  <CAS> (1,839)
62717-42-4

>  <URL> (1,839)
http://www.selleckchem.com/products/skf38393-hcl.html

$$$$
ORY-1001.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,840)
3086

>  <Formula> (1,840)
C15H24Cl2N2

>  <MolWeight> (1,840)
303.27046

>  <Cat> (1,840)
S7795

>  <Name> (1,840)
ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (1,840)
N/A

>  <Target> (1,840)
Histone Demethylase

>  <Form> (1,840)
Dihydrochloride

>  <CAS> (1,840)
1431326-61-2

>  <URL> (1,840)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
CHS828 (GMX1777).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,841)
3087

>  <Formula> (1,841)
C19H22ClN5O

>  <MolWeight> (1,841)
371.86388

>  <Cat> (1,841)
S8117

>  <Name> (1,841)
GMX1778 (CHS828)

>  <Synonyms> (1,841)
N/A

>  <Target> (1,841)
NAMPT

>  <Form> (1,841)
Free Base

>  <CAS> (1,841)
200484-11-3

>  <URL> (1,841)
http://www.selleckchem.com/products/gmx1778-chs828.html

$$$$
VTX-2337.cdx
csChFnd80/07302014132D

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Resiquimod

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TLR

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Free Base

>  <CAS> (1,850)
144875-48-9

>  <URL> (1,850)
http://www.selleckchem.com/products/resiquimod.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/07302014132D

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C13H14N6O

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PI3K

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Free Base

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934493-76-2

>  <URL> (1,851)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
Mitomycin C.cdx
csChFnd80/07302014132D

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3103

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C15H18N4O5

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334.32722

>  <Cat> (1,852)
S8146

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Mitomycin C

>  <Synonyms> (1,852)
N/A
N/A
N/A

>  <Target> (1,852)
DNA/RNA Synthesis

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Free Base

>  <CAS> (1,852)
18451

>  <URL> (1,852)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
PS-1145.cdx
csChFnd80/07302014132D

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3104

>  <Formula> (1,853)
C17H11ClN4O

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322.74844

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S7691

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PS-1145

>  <Synonyms> (1,853)
N/A

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I¦ÊB/IKK

>  <Form> (1,853)
Free base

>  <CAS> (1,853)
431898-65-6

>  <URL> (1,853)
http://www.selleckchem.com/products/ps-1145.html

$$$$
FG-2216.cdx
csChFnd80/07302014132D

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FG-2216

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N/A

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HIF

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Free Base

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223387-75-5

>  <URL> (1,854)
http://www.selleckchem.com/products/fg-2216.html

$$$$
Radotinib (IY-5511).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,855)
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Radotinib

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Bcr-Abl

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Free Base

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926037-48-1

>  <URL> (1,855)
http://www.selleckchem.com/products/radotinib.html

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,856)
3110

>  <Formula> (1,856)
C15H23ClFN3O4S

>  <MolWeight> (1,856)
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>  <Name> (1,856)
Ripasudil (K-115)

>  <Synonyms> (1,856)
N/A

>  <Target> (1,856)
ROCK

>  <Form> (1,856)
Hydrochloride dihydrate

>  <CAS> (1,856)
887375-67-9

>  <URL> (1,856)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
PX-12.cdx
csChFnd80/07302014132D

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3111

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PX-12

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N/A

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Thioredoxin

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Free Base

>  <CAS> (1,857)
141400-58-0

>  <URL> (1,857)
http://www.selleckchem.com/products/px-12.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,858)
3120

>  <Formula> (1,858)
C13H14N8O2

>  <MolWeight> (1,858)
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>  <Cat> (1,858)
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>  <Name> (1,858)
Molidustat(BAY 85-3934)

>  <Synonyms> (1,858)
N/A

>  <Target> (1,858)
HIF

>  <Form> (1,858)
Free Base

>  <CAS> (1,858)
1154028-82-6

>  <URL> (1,858)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,859)
3121

>  <Formula> (1,859)
C26H24N6O2

>  <MolWeight> (1,859)
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>  <Cat> (1,859)
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>  <Name> (1,859)
KD025 (SLx-2119)

>  <Synonyms> (1,859)
N/A

>  <Target> (1,859)
ROCK

>  <Form> (1,859)
Free Base

>  <CAS> (1,859)
911417-87-3

>  <URL> (1,859)
http://www.selleckchem.com/products/kd025-(slx-2119).html

$$$$
LM-3872.cdx
csChFnd80/07302014132D

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Hydroxylase

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Free Base

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199666-03-0

>  <URL> (1,860)
http://www.selleckchem.com/products/ro-61-8048.html

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GSK2879552 2HCl

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N/A

>  <Target> (1,861)
Histone Demethylase

>  <Form> (1,861)
Dihydrochloride

>  <CAS> (1,861)
1401966-69-5

>  <URL> (1,861)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

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SCH58261.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,862)
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>  <Formula> (1,862)
C18H15N7O

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345.358

>  <Cat> (1,862)
S8104

>  <Name> (1,862)
SCH58261

>  <Synonyms> (1,862)
N/A

>  <Target> (1,862)
Adenosine Receptor

>  <Form> (1,862)
Free Base

>  <CAS> (1,862)
160098-96-4

>  <URL> (1,862)
http://www.selleckchem.com/products/sch58261.html

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C38H42Cl2F4N6O9

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>  <Name> (1,863)
Sitafloxacin hydrate

>  <Synonyms> (1,863)
DU 6859A, DU 6859, DU-6859, LS-184401

>  <Target> (1,863)
Antifection

>  <Form> (1,863)
1.5 hydrate

>  <CAS> (1,863)
163253-35-8, 163253-37-0 (H2O), 127254-12-0 (free ba

>  <URL> (1,863)
http://www.selleckchem.com/products/Sitafloxacin(DU-6859A).html

$$$$
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mTOR

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>  <CAS> (1,865)
1228013-30-6

>  <URL> (1,865)
http://www.selleckchem.com/products/cc-223.html

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/07302014132D

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Tartrate

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706782-28-7

>  <URL> (1,866)
http://www.selleckchem.com/products/pimavanserin.html

$$$$
AZD3965.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,871)
3153

>  <Formula> (1,871)
C26H23N7O2

>  <MolWeight> (1,871)
465.50652

>  <Cat> (1,871)
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>  <Name> (1,871)
Acalabrutinib (ACP-196)

>  <Synonyms> (1,871)
N/A

>  <Target> (1,871)
BTK

>  <Form> (1,871)
Free Base

>  <CAS> (1,871)
1420477-60-6

>  <URL> (1,871)
http://www.selleckchem.com/products/acalabrutinib.html

$$$$
LTX-315.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,872)
3154

>  <Formula> (1,872)
C78H106N18O9

>  <MolWeight> (1,872)
1439.79144

>  <Cat> (1,872)
S8199

>  <Name> (1,872)
LTX-315

>  <Synonyms> (1,872)
Oncopore

>  <Target> (1,872)
Others

>  <Form> (1,872)
Free Base

>  <CAS> (1,872)
1345407-05-7

>  <URL> (1,872)
http://www.selleckchem.com/products/ltx-315.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/07302014132D

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GlyT

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Free Base

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845614-11-1

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http://www.selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

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Eliglustat (Tartrate).cdx
csChFnd80/07302014132D

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C23H36N2O4

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Tartrate

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491833-29-5

>  <URL> (1,874)
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csChFnd80/07302014132D

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Tretazicar

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Free Base

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21919-05-1

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http://www.selleckchem.com/products/cb1954.html

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csChFnd80/07302014132D

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C22H26N6O2

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PS540446

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623152-17-0

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M  END
>  <Mol_ID> (1,877)
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>  <Formula> (1,877)
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>  <MolWeight> (1,877)
460.9736

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>  <Name> (1,877)
Ponesimod (ACT-128800)

>  <Synonyms> (1,877)
ACT-128800

>  <Target> (1,877)
S1P Receptor

>  <Form> (1,877)
Free Base

>  <CAS> (1,877)
854107-55-4

>  <URL> (1,877)
http://www.selleckchem.com/products/ponesimod-act-128800.html

$$$$
ETC-1002.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,878)
3172

>  <Formula> (1,878)
C19H36O5

>  <MolWeight> (1,878)
344.48614

>  <Cat> (1,878)
S7953

>  <Name> (1,878)
ETC-1002

>  <Synonyms> (1,878)
Bempedoic acid|ESP-55016

>  <Target> (1,878)
AMPK

>  <Form> (1,878)
Free Base

>  <CAS> (1,878)
738606-46-7

>  <URL> (1,878)
http://www.selleckchem.com/products/etc-1002.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,879)
3174

>  <Formula> (1,879)
C19H17F6N7O

>  <MolWeight> (1,879)
473.3749992

>  <Cat> (1,879)
S8205

>  <Name> (1,879)
AG-221 (Enasidenib)

>  <Synonyms> (1,879)
N/A

>  <Target> (1,879)
Dehydrogenase

>  <Form> (1,879)
Free Base

>  <CAS> (1,879)
1446502-11-9

>  <URL> (1,879)
http://www.selleckchem.com/products/ag-221-enasidenib.html

$$$$
PRI-724.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,880)
3176

>  <Formula> (1,880)
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>  <MolWeight> (1,880)
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>  <Cat> (1,880)
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>  <Synonyms> (1,880)
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>  <Target> (1,880)
Wnt/beta-catenin

>  <Form> (1,880)
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>  <CAS> (1,880)
847591-62-2

>  <URL> (1,880)
http://www.selleckchem.com/products/pri-724.html

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/07302014132D

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68392-35-8

>  <URL> (1,881)
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CDK

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Free Base

>  <CAS> (1,882)
2163056-91-3

>  <URL> (1,882)
http://www.selleck.cn/products/bi-1347.html

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DEET.cdx
csChFnd80/07302014132D

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S4521

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DEET

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N,N-Diethyl-meta-toluamide, diethyltoluamide

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Antifection

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Free Base

>  <CAS> (1,883)
134-62-3

>  <URL> (1,883)
http://www.selleckchem.com/products/deet.html

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Sivelestat (ONO-5046).cdx
csChFnd80/07302014132D

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Serine Protease

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127373-66-4

>  <URL> (1,884)
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>  <Target> (1,885)
Others

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disodium salt

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36589-58-9

>  <URL> (1,885)
http://www.selleckchem.com/products/eprodisate-disodium.html

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>  <Mol_ID> (1,890)
3207

>  <Formula> (1,890)
C16H15N7O2

>  <MolWeight> (1,890)
337.336

>  <Cat> (1,890)
S8105

>  <Name> (1,890)
ZM241385

>  <Synonyms> (1,890)
N/A
N/A

>  <Target> (1,890)
Adenosine Receptor

>  <Form> (1,890)
Free Base

>  <CAS> (1,890)
139180-30-6

>  <URL> (1,890)
http://www.selleckchem.com/products/zm241385.html

$$$$
SKF96365.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,891)
3208

>  <Formula> (1,891)
C22H27ClN2O3

>  <MolWeight> (1,891)
402.91438

>  <Cat> (1,891)
S7999

>  <Name> (1,891)
SKF96365

>  <Synonyms> (1,891)
N/A

>  <Target> (1,891)
Calcium Channel

>  <Form> (1,891)
Hydrochloride

>  <CAS> (1,891)
130495-35-1

>  <URL> (1,891)
http://www.selleckchem.com/products/skf96365.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,892)
3209

>  <Formula> (1,892)
C7H8O

>  <MolWeight> (1,892)
108.13782

>  <Cat> (1,892)
S4600

>  <Name> (1,892)
Benzyl alcohol

>  <Synonyms> (1,892)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (1,892)
Others

>  <Form> (1,892)
Free Base

>  <CAS> (1,892)
100-51-6

>  <URL> (1,892)
http://www.selleckchem.com/products/benzyl-alcohol.html

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,893)
3211

>  <Formula> (1,893)
C7H9ClN2O

>  <MolWeight> (1,893)
172.61216

>  <Cat> (1,893)
S4575

>  <Name> (1,893)
Pralidoxime (chloride)

>  <Synonyms> (1,893)
2-PAM (chloride)

>  <Target> (1,893)
AChR

>  <Form> (1,893)
Free Base

>  <CAS> (1,893)
51-15-0

>  <URL> (1,893)
http://www.selleckchem.com/products/pralidoxime-chloride.html

$$$$
Sisomicin sulfate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,894)
3212

>  <Formula> (1,894)
C38H84N10O34S5

>  <MolWeight> (1,894)
1385.44516

>  <Cat> (1,894)
S4540

>  <Name> (1,894)
Sisomicin sulfate

>  <Synonyms> (1,894)
N/A

>  <Target> (1,894)
Antifection

>  <Form> (1,894)
2.5Sulfate

>  <CAS> (1,894)
53179-09-2

>  <URL> (1,894)
http://www.selleckchem.com/products/sisomicin-sulfate.html

$$$$
L755507.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,895)
3216

>  <Formula> (1,895)
C30H40N4O6S

>  <MolWeight> (1,895)
584.7268

>  <Cat> (1,895)
S7974

>  <Name> (1,895)
L755507

>  <Synonyms> (1,895)
N/A

>  <Target> (1,895)
Adrenergic Receptor

>  <Form> (1,895)
Free Base

>  <CAS> (1,895)
159182-43-1

>  <URL> (1,895)
http://www.selleckchem.com/products/l755507.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,896)
3217

>  <Formula> (1,896)
C6H15ClF2N2O3

>  <MolWeight> (1,896)
236.6447064

>  <Cat> (1,896)
S4582

>  <Name> (1,896)
Eflornithine hydrochloride hydrate

>  <Synonyms> (1,896)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (1,896)
Decarboxylase

>  <Form> (1,896)
hydrochloride hydrate

>  <CAS> (1,896)
96020-91-6

>  <URL> (1,896)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,897)
3218

>  <Formula> (1,897)
C19H19N7O6

>  <MolWeight> (1,897)
441.39746

>  <Cat> (1,897)
S4605

>  <Name> (1,897)
Folic acid

>  <Synonyms> (1,897)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,897)
Vitamin

>  <Form> (1,897)
Free Base

>  <CAS> (1,897)
59-30-3

>  <URL> (1,897)
http://www.selleckchem.com/products/folic-acid.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,898)
3220

>  <Formula> (1,898)
C27H34ClNO2S

>  <MolWeight> (1,898)
472.08236

>  <Cat> (1,898)
S8236

>  <Name> (1,898)
MK-886 (L-663,536)

>  <Synonyms> (1,898)
L-663536

>  <Target> (1,898)
Lipoxygenase

>  <Form> (1,898)
Free Base

>  <CAS> (1,898)
118414-82-7

>  <URL> (1,898)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,899)
3221

>  <Formula> (1,899)
C26H26N6O2S

>  <MolWeight> (1,899)
486.58864

>  <Cat> (1,899)
S8294

>  <Name> (1,899)
Olmutinib (HM61713, BI 1482694)

>  <Synonyms> (1,899)
BI 1482694, HM61713, HM71224

>  <Target> (1,899)
EGFR

>  <Form> (1,899)
Free Base

>  <CAS> (1,899)
1353550-13-6

>  <URL> (1,899)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/07302014132D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.8780    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,900)
3222

>  <Formula> (1,900)
C4H6N2

>  <MolWeight> (1,900)
82.10384

>  <Cat> (1,900)
S1717

>  <Name> (1,900)
Fomepizole (Antizol)

>  <Synonyms> (1,900)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (1,900)
5-alpha Reductase

>  <Form> (1,900)
Free Base

>  <CAS> (1,900)
7554-65-6

>  <URL> (1,900)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

$$$$
S4606 Glutathione.cdx
csChFnd80/07302014132D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,901)
3223

>  <Formula> (1,901)
C10H17N3O6S

>  <MolWeight> (1,901)
307.32348

>  <Cat> (1,901)
S4606

>  <Name> (1,901)
Glutathione

>  <Synonyms> (1,901)
Isethion, Glutathion, Tathion

>  <Target> (1,901)
Others

>  <Form> (1,901)
Free Base

>  <CAS> (1,901)
70-18-8

>  <URL> (1,901)
http://www.selleckchem.com/products/glutathione.html

$$$$
S4675 Tiagabine.cdx
csChFnd80/07302014132D

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    3.4345    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,902)
3228

>  <Formula> (1,902)
C20H25NO2S2

>  <MolWeight> (1,902)
375.548

>  <Cat> (1,902)
S4675

>  <Name> (1,902)
Tiagabine

>  <Synonyms> (1,902)
Gabitril, NO050328, NO328, TGB

>  <Target> (1,902)
GABA Receptor

>  <Form> (1,902)
Free Base

>  <CAS> (1,902)
115103-54-3

>  <URL> (1,902)
http://www.selleckchem.com/products/tiagabine.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,903)
3229

>  <Formula> (1,903)
C22H30N6O4S

>  <MolWeight> (1,903)
474.5764

>  <Cat> (1,903)
S4684

>  <Name> (1,903)
Sildenafil

>  <Synonyms> (1,903)
Revatio, UK-92480, Viagra

>  <Target> (1,903)
PDE

>  <Form> (1,903)
Free Base

>  <CAS> (1,903)
139755-83-2

>  <URL> (1,903)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,904)
3230

>  <Formula> (1,904)
C17H19ClN4O

>  <MolWeight> (1,904)
330.81196

>  <Cat> (1,904)
S4694

>  <Name> (1,904)
Alosetron Hydrochloride

>  <Synonyms> (1,904)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (1,904)
5-HT Receptor

>  <Form> (1,904)
hydrochloride

>  <CAS> (1,904)
122852-69-1

>  <URL> (1,904)
http://www.selleckchem.com/products/alosetron-hydrochloride.html

$$$$
S4654 Netupitant.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,905)
3231

>  <Formula> (1,905)
C30H32F6N4O

>  <MolWeight> (1,905)
578.5916992

>  <Cat> (1,905)
S4654

>  <Name> (1,905)
Netupitant

>  <Synonyms> (1,905)
CID6451149, CID 6451149, CID-6451149

>  <Target> (1,905)
Substance P

>  <Form> (1,905)
Free Base

>  <CAS> (1,905)
290297-26-6

>  <URL> (1,905)
http://www.selleckchem.com/products/netupitant.html

$$$$
S4695 D panthenol.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,906)
3232

>  <Formula> (1,906)
C9H19NO4

>  <MolWeight> (1,906)
205.25146

>  <Cat> (1,906)
S4695

>  <Name> (1,906)
D panthenol

>  <Synonyms> (1,906)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,906)
Vitamin

>  <Form> (1,906)
Free Base

>  <CAS> (1,906)
81-13-0

>  <URL> (1,906)
http://www.selleckchem.com/products/d-panthenol.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/07302014132D

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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,907)
3233

>  <Formula> (1,907)
C18H27N3O6S3

>  <MolWeight> (1,907)
477.61848

>  <Cat> (1,907)
S7762

>  <Name> (1,907)
TRx0237 (LMTX) mesylate

>  <Synonyms> (1,907)
N/A

>  <Target> (1,907)
Microtubule Associated

>  <Form> (1,907)
Dimesylate

>  <CAS> (1,907)
1236208-20-0

>  <URL> (1,907)
http://www.selleckchem.com/products/trx0237-lmtx.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/07302014132D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,908)
3234

>  <Formula> (1,908)
C29H50O2

>  <MolWeight> (1,908)
430.7061

>  <Cat> (1,908)
S4686

>  <Name> (1,908)
Vitamin E

>  <Synonyms> (1,908)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,908)
COX,VEGFR

>  <Form> (1,908)
Free Base

>  <CAS> (1,908)
21590

>  <URL> (1,908)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
S4671 Cefradine.cdx
csChFnd80/07302014132D

 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
    6.4151    5.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2218    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4338    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    5.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7004    3.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    7.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    6.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    6.1135    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
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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 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> (1,909)
3235

>  <Formula> (1,909)
C16H19N3O4S

>  <MolWeight> (1,909)
349.40476

>  <Cat> (1,909)
S4671

>  <Name> (1,909)
Cefradine

>  <Synonyms> (1,909)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (1,909)
Antifection

>  <Form> (1,909)
Free Base

>  <CAS> (1,909)
38821-53-3

>  <URL> (1,909)
http://www.selleckchem.com/products/cefradine.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/07302014132D

 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
    0.0000    3.5000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    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    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
    1.2124    0.0000    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    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
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    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  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
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    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
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  4 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
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,910)
3237

>  <Formula> (1,910)
C26H27F4N3O7

>  <MolWeight> (1,910)
569.5020928

>  <Cat> (1,910)
S7775

>  <Name> (1,910)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (1,910)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,910)
Caspase

>  <Form> (1,910)
Free Base

>  <CAS> (1,910)
254750-02-2

>  <URL> (1,910)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
Kanamycin sulfate.cdx
csChFnd80/07302014132D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5366    8.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  6  0  0  0
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M  END
>  <Mol_ID> (1,911)
3238

>  <Formula> (1,911)
C18H38N4O15S

>  <MolWeight> (1,911)
582.57712

>  <Cat> (1,911)
S2315

>  <Name> (1,911)
Kanamycin sulfate

>  <Synonyms> (1,911)
Kanamycin monosulfate

>  <Target> (1,911)
Antifection

>  <Form> (1,911)
sulfate

>  <CAS> (1,911)
25389-94-0

>  <URL> (1,911)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,912)
3240

>  <Formula> (1,912)
C26H28N4O4S

>  <MolWeight> (1,912)
492.58992

>  <Cat> (1,912)
S7625

>  <Name> (1,912)
MK-4827(Niraparib) tosylate

>  <Synonyms> (1,912)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (1,912)
PARP

>  <Form> (1,912)
4-?methylbenzen

>  <CAS> (1,912)
1038915-73-9

>  <URL> (1,912)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
Polymyxin B sulphate.cdx
csChFnd80/07302014132D

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Antifection

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sulfate

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1405-20-5, 4135-11-9 (free base)

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Free Base

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41964-07-2

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http://www.selleckchem.com/products/mlr-1023.html

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C23H26N4O3

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LY3023414

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Akt

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1386874-06-1

>  <URL> (1,915)
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HMG-CoA Reductase

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Free Base

>  <CAS> (1,916)
126411-39-0

>  <URL> (1,916)
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    4.8312    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,918)
3248

>  <Formula> (1,918)
C10H12O2

>  <MolWeight> (1,918)
164.20108

>  <Cat> (1,918)
S4706

>  <Name> (1,918)
Eugenol

>  <Synonyms> (1,918)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (1,918)
Others

>  <Form> (1,918)
Free Base

>  <CAS> (1,918)
97-53-0

>  <URL> (1,918)
http://www.selleckchem.com/products/eugenol.html

$$$$
Rivastigmine.cdx
csChFnd80/07302014132D

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    4.8497    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8073    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
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  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,919)
3249

>  <Formula> (1,919)
C14H22N2O2

>  <MolWeight> (1,919)
250.33668

>  <Cat> (1,919)
S4687

>  <Name> (1,919)
Rivastigmine

>  <Synonyms> (1,919)
Rivastigmine, SDZ-ENA 713, Exelon

>  <Target> (1,919)
AChR

>  <Form> (1,919)
Free Base

>  <CAS> (1,919)
123441-03-2

>  <URL> (1,919)
http://www.selleckchem.com/products/rivastigmine.html

$$$$

csChFnd80/07302014132D

  1  0  0  0  0  0  0  0  0  0999 V2000
   37.5250  -34.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,920)
3252

>  <Formula> (1,920)
R

>  <Cat> (1,920)
S7377

>  <Name> (1,920)
Aprotinin

>  <Synonyms> (1,920)
N/A

>  <Target> (1,920)
Serine Protease

>  <CAS> (1,920)
9087-70-1

>  <URL> (1,920)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/07302014132D

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2990    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> (1,921)
3253

>  <Formula> (1,921)
C19H18F5N5O5S

>  <MolWeight> (1,921)
523.433736

>  <Cat> (1,921)
S8173

>  <Name> (1,921)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (1,921)
MK-8931

>  <Target> (1,921)
BACE

>  <Form> (1,921)
Trifluoroacetat

>  <CAS> (1,921)
1286770-55-5(free base)

>  <URL> (1,921)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

$$$$
PRIMA-1.cdx
csChFnd80/07302014132D

 13 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
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M  END
>  <Mol_ID> (1,922)
3255

>  <Formula> (1,922)
C9H15NO3

>  <MolWeight> (1,922)
185.2203

>  <Cat> (1,922)
S7723

>  <Name> (1,922)
PRIMA-1

>  <Synonyms> (1,922)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (1,922)
p53

>  <Form> (1,922)
Free Base

>  <CAS> (1,922)
5608-24-2

>  <URL> (1,922)
http://www.selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,923)
3257

>  <Formula> (1,923)
C28H29ClN4O3

>  <MolWeight> (1,923)
505.00786

>  <Cat> (1,923)
S7663

>  <Name> (1,923)
LY333531 HCl

>  <Synonyms> (1,923)
Ruboxistaurin

>  <Target> (1,923)
PKC

>  <Form> (1,923)
hydrochloride

>  <CAS> (1,923)
169939-93-9

>  <URL> (1,923)
http://www.selleckchem.com/products/ly333531.html

$$$$
Melphalan.cdx
csChFnd80/07302014132D

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148-82-3

>  <URL> (1,924)
http://www.selleckchem.com/products/melphalan.html

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>  <URL> (1,925)
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PI3K

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Free Base

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1620576-64-8

>  <URL> (1,928)
http://www.selleckchem.com/products/azd8835.html

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>  <Mol_ID> (1,929)
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>  <Formula> (1,929)
C21H24F2N6O6S

>  <MolWeight> (1,929)
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>  <Cat> (1,929)
S7960

>  <Name> (1,929)
LOXO-101(sulfate)

>  <Synonyms> (1,929)
N/A

>  <Target> (1,929)
Trk receptor

>  <Form> (1,929)
sulfate

>  <CAS> (1,929)
1223405-08-0

>  <URL> (1,929)
http://www.selleckchem.com/products/loxo-101.html

$$$$
RHPS4.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,930)
3280

>  <Formula> (1,930)
C23H20F2N2O4S

>  <MolWeight> (1,930)
458.4777064

>  <Cat> (1,930)
S8118

>  <Name> (1,930)
RHPS 4 methosulfate

>  <Synonyms> (1,930)
NSC714187

>  <Target> (1,930)
Telomerase

>  <Form> (1,930)
methyl sulfate

>  <CAS> (1,930)
390362-78-4

>  <URL> (1,930)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
BMS-911543.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,931)
3285

>  <Formula> (1,931)
C23H28N8O

>  <MolWeight> (1,931)
432.52142

>  <Cat> (1,931)
S7144

>  <Name> (1,931)
BMS-911543

>  <Synonyms> (1,931)
N/A

>  <Target> (1,931)
JAK

>  <Form> (1,931)
Free Base

>  <CAS> (1,931)
1271022-90-2

>  <URL> (1,931)
http://www.selleckchem.com/products/bms-911543.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,932)
3289

>  <Formula> (1,932)
C3H7NO2

>  <MolWeight> (1,932)
89.09318

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S4702

>  <Name> (1,932)
Sarcosine

>  <Synonyms> (1,932)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (1,932)
NMDAR

>  <Form> (1,932)
Free Base

>  <CAS> (1,932)
107-97-1

>  <URL> (1,932)
http://www.selleckchem.com/products/sarcosine.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/07302014132D

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    6.7487    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9916    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
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 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> (1,933)
3292

>  <Formula> (1,933)
C26H40O5

>  <MolWeight> (1,933)
432.5928

>  <Cat> (1,933)
S4709

>  <Name> (1,933)
Latanoprost

>  <Synonyms> (1,933)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,933)
GPR

>  <Form> (1,933)
Free Base

>  <CAS> (1,933)
130209-82-4

>  <URL> (1,933)
http://www.selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/07302014132D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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  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> (1,934)
3293

>  <Formula> (1,934)
C15H14O6

>  <MolWeight> (1,934)
290.26806

>  <Cat> (1,934)
S3974

>  <Name> (1,934)
(+)-Catechin hydrate

>  <Synonyms> (1,934)
N/A

>  <Target> (1,934)
Others

>  <Form> (1,934)
hydrate 

>  <CAS> (1,934)
225937-10-0

>  <URL> (1,934)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/07302014132D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.2138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,935)
3294

>  <Formula> (1,935)
C18H20ClN5O4S

>  <MolWeight> (1,935)
437.9005

>  <Cat> (1,935)
S7518

>  <Name> (1,935)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (1,935)
N/A

>  <Target> (1,935)
Topoisomerase

>  <Form> (1,935)
hydrochloride

>  <CAS> (1,935)
175519-16-1

>  <URL> (1,935)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
GGTI 298.cdx
csChFnd80/07302014132D

 41 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    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
    8.4870    4.9000    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
    6.0622    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
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    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
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    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
   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9608    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7442    2.9719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1733    0.1694    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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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
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 11 19  2  0  0  0  0
 20 13  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
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 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  1  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
  9 15  2  0  0  0  0
 12 17  1  0  0  0  0
 19 22  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,936)
3298

>  <Formula> (1,936)
C29H34F3N3O5S

>  <MolWeight> (1,936)
593.6575696

>  <Cat> (1,936)
S7466

>  <Name> (1,936)
GGTI 298 TFA salt

>  <Synonyms> (1,936)
N/A

>  <Target> (1,936)
Transferase

>  <Form> (1,936)
trifluoroacetat

>  <CAS> (1,936)
1217457-86-7

>  <URL> (1,936)
http://www.selleckchem.com/products/ggti-298.html

$$$$
Pamapimod.cdx
csChFnd80/07302014132D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 N   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
    4.8497    7.0000    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
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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106566-58-9

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E3 Ligase

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Free Base

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1313363-54-0

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Histone Methyltransferase

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1621862-70-1

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http://www.selleckchem.com/products/cpi-1205.html

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L-660711, L660711, MK-571, MK 571

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Free Base

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115103-85-0

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Estrogen/progestogen Receptor

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1639042-08-2

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1384426-12-3

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M  END
>  <Mol_ID> (1,949)
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>  <Name> (1,949)
NS-398 (NS398)

>  <Synonyms> (1,949)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (1,949)
COX

>  <Form> (1,949)
Free Base

>  <CAS> (1,949)
123653-11-2

>  <URL> (1,949)
http://www.selleckchem.com/products/ns-398-ns398.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,950)
3330

>  <Formula> (1,950)
C15H18ClNaO4

>  <MolWeight> (1,950)
320.74379

>  <Cat> (1,950)
S8244

>  <Name> (1,950)
Etomoxir (Na salt)

>  <Synonyms> (1,950)
N/A

>  <Target> (1,950)
Transferase

>  <Form> (1,950)
sodium salt

>  <CAS> (1,950)
828934-41-4

>  <URL> (1,950)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
CC-115.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,951)
3331

>  <Formula> (1,951)
C16H16N8O

>  <MolWeight> (1,951)
336.35124

>  <Cat> (1,951)
S7891

>  <Name> (1,951)
CC-115

>  <Synonyms> (1,951)
N/A

>  <Target> (1,951)
DNA-PK

>  <Form> (1,951)
Free Base

>  <CAS> (1,951)
1228013-15-7

>  <URL> (1,951)
http://www.selleckchem.com/products/cc-115.html

$$$$
JNJ-42756493 (Erdafitinib).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,952)
3336

>  <Formula> (1,952)
C25H30N6O2

>  <MolWeight> (1,952)
446.5447

>  <Cat> (1,952)
S8401

>  <Name> (1,952)
JNJ-42756493 (Erdafitinib)

>  <Synonyms> (1,952)
N/A

>  <Target> (1,952)
FGFR

>  <Form> (1,952)
Free Base

>  <CAS> (1,952)
1346242-81-6

>  <URL> (1,952)
http://www.selleckchem.com/products/jnj-42756493-erdafitinib.html

$$$$
Y-39983 HCl.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,953)
3339

>  <Formula> (1,953)
C16H18Cl2N4O

>  <MolWeight> (1,953)
353.24632

>  <Cat> (1,953)
S7935

>  <Name> (1,953)
Y-39983 HCl

>  <Synonyms> (1,953)
Y-33075 HCl

>  <Target> (1,953)
ROCK

>  <Form> (1,953)
dihydrochloride

>  <CAS> (1,953)
173897-44-4

>  <URL> (1,953)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/07302014132D

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1254036-71-9

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1421438-81-4

>  <URL> (1,959)
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Histone Methyltransferase

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1700663-41-7(free base)

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M  END
>  <Mol_ID> (1,962)
3360

>  <Formula> (1,962)
C23H17FN6O2

>  <MolWeight> (1,962)
428.4184832

>  <Cat> (1,962)
S8459

>  <Name> (1,962)
TAK-063

>  <Synonyms> (1,962)
Balipodect

>  <Target> (1,962)
PDE

>  <Form> (1,962)
Free Base

>  <CAS> (1,962)
1238697-26-1

>  <URL> (1,962)
http://www.selleckchem.com/products/tak-063.html

$$$$
ARQ 092.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,963)
3362

>  <Formula> (1,963)
C27H25ClN6

>  <MolWeight> (1,963)
468.9806

>  <Cat> (1,963)
S8339

>  <Name> (1,963)
Miransertib (ARQ 092)HCl

>  <Synonyms> (1,963)
Miransertib

>  <Target> (1,963)
Akt

>  <Form> (1,963)
hydrochloride

>  <CAS> (1,963)
1313883-00-9

>  <URL> (1,963)
http://www.selleckchem.com/products/arq-092.html

$$$$

csChFnd80/07302014132D

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A    1
No structure
M  END
>  <Mol_ID> (1,964)
3363

>  <Formula> (1,964)
R

>  <Cat> (1,964)
S2305

>  <Name> (1,964)
Grape Seed Extract

>  <Synonyms> (1,964)
N/A

>  <Target> (1,964)
Others

>  <CAS> (1,964)
84929-27-1

>  <URL> (1,964)
http://www.selleckchem.com/products/Grape-Seed-Extract.html

$$$$
OTS514.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,965)
3367

>  <Formula> (1,965)
C21H21ClN2O2S

>  <MolWeight> (1,965)
400.92164

>  <Cat> (1,965)
S7652

>  <Name> (1,965)
OTS514 hydrochloride

>  <Synonyms> (1,965)
N/A

>  <Target> (1,965)
TOPK

>  <Form> (1,965)
hydrochloride

>  <CAS> (1,965)
1338540-63-8(free base)

>  <URL> (1,965)
http://www.selleckchem.com/products/ots514.html

$$$$
RRx-001.cdx
csChFnd80/07302014132D

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3371

>  <Formula> (1,966)
C5H6BrN3O5

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S8405

>  <Name> (1,966)
RRx-001

>  <Synonyms> (1,966)
N/A

>  <Target> (1,966)
Dehydrogenase

>  <Form> (1,966)
Free Base

>  <CAS> (1,966)
925206-65-1

>  <URL> (1,966)
http://www.selleckchem.com/products/rrx-001.html

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M  END
>  <Mol_ID> (1,967)
3373

>  <Formula> (1,967)
C17H20N6O2

>  <MolWeight> (1,967)
340.3797

>  <Cat> (1,967)
S8275

>  <Name> (1,967)
eFT-508 (eFT508)

>  <Synonyms> (1,967)
N/A

>  <Target> (1,967)
MNK

>  <Form> (1,967)
Free Base

>  <CAS> (1,967)
1849590-01-7

>  <URL> (1,967)
http://www.selleckchem.com/products/eft-508.html

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,968)
3374

>  <Formula> (1,968)
C14H17Cl2N5O4S

>  <MolWeight> (1,968)
422.28688

>  <Cat> (1,968)
S8457

>  <Name> (1,968)
UK-371804 HCl

>  <Synonyms> (1,968)
UK-371804 HCl

>  <Target> (1,968)
Serine Protease

>  <Form> (1,968)
hydrochloride

>  <CAS> (1,968)
256476-36-5

>  <URL> (1,968)
http://www.selleckchem.com/products/uk-371804-hcl.html

$$$$
AMD3465.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,969)
3377

>  <Formula> (1,969)
C24H44Br6N6

>  <MolWeight> (1,969)
896.07036

>  <Cat> (1,969)
S2879

>  <Name> (1,969)
AMD3465 hexahydrobromide

>  <Synonyms> (1,969)
N/A

>  <Target> (1,969)
CXCR

>  <Form> (1,969)
HBr

>  <CAS> (1,969)
185991-07-5, 185991-24-6 (free base)

>  <URL> (1,969)
http://www.selleckchem.com/products/amd3465.html

$$$$
CC-122.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,970)
3382

>  <Formula> (1,970)
C14H14N4O3

>  <MolWeight> (1,970)
286.28596

>  <Cat> (1,970)
S7892

>  <Name> (1,970)
Avadomide(CC-122)

>  <Synonyms> (1,970)
N/A

>  <Target> (1,970)
E3 Ligase

>  <Form> (1,970)
Free Base

>  <CAS> (1,970)
1015474-32-4

>  <URL> (1,970)
http://www.selleckchem.com/products/cc-122.html

$$$$
BAY 1217389.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (1,971)
3383

>  <Formula> (1,971)
C27H24F5N5O3

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N/A

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Liver X Receptor

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875787-07-8

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http://www.selleckchem.com/products/lxr-623-way-252623.html

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1439901-97-9

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EGFR

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1508250-71-2

>  <URL> (1,979)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

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OTS964

>  <Synonyms> (1,980)
N/A

>  <Target> (1,980)
Others

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dihydrochloride

>  <CAS> (1,980)
1338545-07-5(HCl salt)

>  <URL> (1,980)
http://www.selleckchem.com/products/ots964.html

$$$$
CC-930.cdx
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JNK-930|JNKI-1

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JNK

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hydrochloride

>  <CAS> (1,981)
899805-25-5 (free base)

>  <URL> (1,981)
http://www.selleckchem.com/products/cc-930.html

$$$$
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FGFR

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>  <CAS> (1,982)
192705-79-6

>  <URL> (1,982)
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>  <Mol_ID> (1,987)
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>  <Formula> (1,987)
C31H32ClN5O2S2

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>  <Cat> (1,987)
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>  <Name> (1,987)
SRT3025 HCl

>  <Synonyms> (1,987)
N/A

>  <Target> (1,987)
Sirtuin activator

>  <Form> (1,987)
hydrochloride

>  <CAS> (1,987)
2070015-26-6

>  <URL> (1,987)
http://www.selleckchem.com/products/srt3025.html

$$$$
PRT-060318 (PRT318).cdx
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>  <Mol_ID> (1,988)
3417

>  <Formula> (1,988)
C18H26Cl2N6O

>  <MolWeight> (1,988)
413.34464

>  <Cat> (1,988)
S7738

>  <Name> (1,988)
PRT-060318 (PRT318)

>  <Synonyms> (1,988)
PRT318

>  <Target> (1,988)
Syk

>  <Form> (1,988)
hydrochloride salt

>  <CAS> (1,988)
1194961-19-7 (free base)

>  <URL> (1,988)
http://www.selleckchem.com/products/prt-060318-prt318-3hcl.html

$$$$
DAPTA.cdx
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>  <Mol_ID> (1,989)
3424

>  <Formula> (1,989)
C35H56N10O15

>  <MolWeight> (1,989)
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>  <Cat> (1,989)
S8501

>  <Name> (1,989)
DAPTA

>  <Synonyms> (1,989)
D-Ala-peptide T-amide, peptide T

>  <Target> (1,989)
gp120 Bal-CCR5,CM235-CCR5

>  <Form> (1,989)
free base

>  <CAS> (1,989)
106362-34-9

>  <URL> (1,989)
http://www.selleckchem.com/products/dapta.html

$$$$
VLX1570.cdx
csChFnd80/07302014132D

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  4  8  1  0  0  0  0
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 14 17  1  0  0  0  0
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 18 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,993)
3433

>  <Formula> (1,993)
C17H17F2N5O3S

>  <MolWeight> (1,993)
409.4103864

>  <Cat> (1,993)
S8564

>  <Name> (1,993)
Verubecestat (MK-8931)

>  <Synonyms> (1,993)
N/A

>  <Target> (1,993)
BACE2 ,BACE1

>  <Form> (1,993)
free base

>  <CAS> (1,993)
1286770-55-5

>  <URL> (1,993)
http://www.selleckchem.com/products/verubecestat.html

$$$$
AUNP-12.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (1,994)
3437

>  <Formula> (1,994)
C142H226N40O48

>  <MolWeight> (1,994)
3261.55304

>  <Cat> (1,994)
S8549

>  <Name> (1,994)
AUNP-12

>  <Synonyms> (1,994)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (1,994)
PD-1

>  <CAS> (1,994)
1353563-85-5

>  <URL> (1,994)
http://www.selleckchem.com/products/aunp-12.html

$$$$
RXDX-106 (CEP-40783).cdx
csChFnd80/07302014132D

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MSC2530818.cdx
csChFnd80/07302014132D

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1883423-59-3

>  <URL> (1,997)
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csChFnd80/07302014132D

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>  <URL> (1,998)
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PI3K¦Ã

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Syk,FLT3,ZAP-70,JAK3,VEGFR2

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hydrochloride 

>  <CAS> (2,007)
1952251-28-3

>  <URL> (2,007)
http://www.selleckchem.com/products/tak-659.html

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>  <Formula> (2,008)
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>  <Name> (2,008)
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>  <Synonyms> (2,008)
N/A

>  <Target> (2,008)
integrin ¦Á5¦Â1,¦Áv¦Â3

>  <Form> (2,008)
free base

>  <CAS> (2,008)
262438-43-7

>  <URL> (2,008)
http://www.selleckchem.com/products/atn-161.html

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PF-06273340.cdx
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>  <Target> (2,009)
TrkC,TrkB,TrkA

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>  <CAS> (2,009)
1402438-74-7

>  <URL> (2,009)
http://www.selleckchem.com/products/pf-06273340.html

$$$$
Tofogliflozin(CSG 452).cdx
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>  <Synonyms> (2,010)
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>  <Target> (2,010)
hSGLT2

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hydrate 

>  <CAS> (2,010)
1201913-82-7

>  <URL> (2,010)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
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>  <Name> (2,011)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (2,011)
N/A

>  <Target> (2,011)
PI3K¦Á 

>  <Form> (2,011)
Free base

>  <CAS> (2,011)
1268454-23-4

>  <URL> (2,011)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,012)
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>  <Formula> (2,012)
C2HCl2NaO2

>  <MolWeight> (2,012)
150.92391

>  <Cat> (2,012)
S8615

>  <Name> (2,012)
Sodium dichloroacetate (DCA)

>  <Synonyms> (2,012)
bichloroacetic acid, BCA

>  <Target> (2,012)
PDK

>  <Form> (2,012)
sodium salt

>  <CAS> (2,012)
2156-56-1

>  <URL> (2,012)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
TSR-011 (Belizatinib).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,013)
3468

>  <Formula> (2,013)
C33H44FN5O3

>  <MolWeight> (2,013)
577.7325632

>  <Cat> (2,013)
S8511

>  <Name> (2,013)
Belizatinib (TSR-011)

>  <Synonyms> (2,013)
N/A

>  <Target> (2,013)
ALK,TRK

>  <Form> (2,013)
free base

>  <CAS> (2,013)
1357920-84-3

>  <URL> (2,013)
http://www.selleckchem.com/products/tsr-011-belizatinib.html

$$$$
PRN1371.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,014)
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>  <Formula> (2,014)
C26H30Cl2N6O4

>  <MolWeight> (2,014)
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>  <Cat> (2,014)
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>  <Name> (2,014)
PRN1371

>  <Synonyms> (2,014)
N/A

>  <Target> (2,014)
FGFR1,FGFR2,FGFR3,CSF1R,FGFR4

>  <Form> (2,014)
free base

>  <CAS> (2,014)
1802929-43-6

>  <URL> (2,014)
http://www.selleckchem.com/products/prn1371.html

$$$$
AG-881.cdx
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1644545-52-7

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1254053-43-4

>  <URL> (2,017)
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Ipragliflozin (ASP1941)

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N/A

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SGLT2 

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free base

>  <CAS> (2,019)
761423-87-4

>  <URL> (2,019)
http://www.selleckchem.com/products/ipragliflozin-asp-1941.html

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LY3214996.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,020)
3487

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C22H27N7O2S

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453.56048

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LY3214996

>  <Synonyms> (2,020)
N/A

>  <Target> (2,020)
ERK1,ERK2

>  <Form> (2,020)
free base

>  <CAS> (2,020)
1951483-29-6

>  <URL> (2,020)
http://www.selleckchem.com/products/ly3214996.html

$$$$
S3619 Citicoline sodium.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,021)
3488

>  <Formula> (2,021)
C14H25N4NaO11P2

>  <MolWeight> (2,021)
510.305792

>  <Cat> (2,021)
S3619

>  <Name> (2,021)
Citicoline sodium

>  <Synonyms> (2,021)
CDP-choline

>  <Target> (2,021)
Others

>  <Form> (2,021)
sodium salt

>  <CAS> (2,021)
33818-15-4

>  <URL> (2,021)
http://www.selleckchem.com/products/citicoline-sodium.html

$$$$
PF-06409577.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,022)
3494

>  <Formula> (2,022)
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N/A

>  <Target> (2,022)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (2,022)
free base

>  <CAS> (2,022)
1467057-23-3

>  <URL> (2,022)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,023)
3496

>  <Formula> (2,023)
C14H21NO3S

>  <MolWeight> (2,023)
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>  <Cat> (2,023)
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>  <Name> (2,023)
Reparixin (Repertaxin)

>  <Synonyms> (2,023)
N/A

>  <Target> (2,023)
CXCR1,CXCR2,CXCL8

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free base

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266359-83-5

>  <URL> (2,023)
http://www.selleckchem.com/products/reparixin-repertaxin.html

$$$$
S3650 Penicillin V potassium salt.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,024)
3498

>  <Formula> (2,024)
C16H17KN2O5S

>  <MolWeight> (2,024)
388.47988

>  <Cat> (2,024)
S3650

>  <Name> (2,024)
Penicillin V potassium salt

>  <Synonyms> (2,024)
Phenoxymethylpenicillin potassium salt

>  <Target> (2,024)
Antifection

>  <Form> (2,024)
potassium salt

>  <CAS> (2,024)
132-98-9

>  <URL> (2,024)
http://www.selleckchem.com/products/penicillin-v-potassium-salt.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/07302014132D

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A   33
n
M  END
>  <Mol_ID> (2,025)
3499

>  <Formula> (2,025)
C16H27NO14RS

>  <MolWeight> (2,025)
489.44888

>  <Cat> (2,025)
S2416

>  <Name> (2,025)
Chondroitin sulfate

>  <Synonyms> (2,025)
N/A

>  <Target> (2,025)
Others

>  <Form> (2,025)
sulfate

>  <CAS> (2,025)
9007-28-7

>  <URL> (2,025)
http://www.selleckchem.com/products/chondroitin-sulfate.html

$$$$
S3667 Imipenem.cdx
csChFnd80/07302014132D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,026)
3500

>  <Formula> (2,026)
C12H19N3O5S

>  <MolWeight> (2,026)
317.36136

>  <Cat> (2,026)
S3667

>  <Name> (2,026)
Imipenem

>  <Synonyms> (2,026)
N/A

>  <Target> (2,026)
AmpC ¦Â-lactamase

>  <Form> (2,026)
hydrate

>  <CAS> (2,026)
74431-23-5

>  <URL> (2,026)
http://www.selleckchem.com/products/imipenem.html

$$$$
MKC-3946.cdx
csChFnd80/07302014132D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,027)
3501

>  <Formula> (2,027)
C21H20N2O3S

>  <MolWeight> (2,027)
380.4601

>  <Cat> (2,027)
S8286

>  <Name> (2,027)
MKC-3946

>  <Synonyms> (2,027)
N/A

>  <Target> (2,027)
IRE1¦Á endoribonuclease

>  <Form> (2,027)
free base

>  <CAS> (2,027)
1093119-54-0

>  <URL> (2,027)
http://www.selleckchem.com/products/mkc-3946.html

$$$$
S3649 Ceftazidime.cdx
csChFnd80/07302014132D

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 29 30  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
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,028)
3502

>  <Formula> (2,028)
C22H22N6O7S2

>  <MolWeight> (2,028)
546.57608

>  <Cat> (2,028)
S3649

>  <Name> (2,028)
Ceftazidime

>  <Synonyms> (2,028)
N/A

>  <Target> (2,028)
Antifection

>  <Form> (2,028)
inner salt

>  <CAS> (2,028)
72558-82-8

>  <URL> (2,028)
http://www.selleckchem.com/products/ceftazidime.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/07302014132D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.3495    7.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646    8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2889    9.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2469   10.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0270    5.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.3929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3929    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
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,029)
3503

>  <Formula> (2,029)
C19H23Cl2N5O2

>  <MolWeight> (2,029)
424.32422

>  <Cat> (2,029)
S3662

>  <Name> (2,029)
Pirenzepine dihydrochloride

>  <Synonyms> (2,029)
N/A

>  <Target> (2,029)
AChR

>  <Form> (2,029)
dihydrochloride

>  <CAS> (2,029)
29868-97-1

>  <URL> (2,029)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

$$$$
S3669 Carmustine.cdx
csChFnd80/07302014132D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
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    2.4249    0.0000    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
    0.0000    2.8000    0.0000 Cl  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 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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,030)
3504

>  <Formula> (2,030)
C5H9Cl2N3O2

>  <MolWeight> (2,030)
214.04986

>  <Cat> (2,030)
S3669

>  <Name> (2,030)
Carmustine

>  <Synonyms> (2,030)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (2,030)
Others

>  <Form> (2,030)
free base

>  <CAS> (2,030)
154-93-8

>  <URL> (2,030)
http://www.selleckchem.com/products/carmustine.html

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/07302014132D

 48 50  0  0  0  0  0  0  0  0999 V2000
    9.7442    7.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7442    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562    5.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1707    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1707    7.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562    8.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    5.8964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3251    7.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    8.1621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562    9.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  1  0  0  0
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 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 34 35  1  0  0  0  0
 39 40  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,031)
3505

>  <Formula> (2,031)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (2,031)
864.2865126

>  <Cat> (2,031)
S3737

>  <Name> (2,031)
Cangrelor Tetrasodium

>  <Synonyms> (2,031)
AR-C69931MX

>  <Target> (2,031)
P2Y12 receptor

>  <Form> (2,031)
tetrasodium salt

>  <CAS> (2,031)
163706-36-3

>  <URL> (2,031)
http://www.selleckchem.com/products/cangrelor-tetrasodium.html

$$$$
S3721 Bilastine.cdx
csChFnd80/07302014132D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.5408    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7461    2.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6396    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674    2.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,032)
3506

>  <Formula> (2,032)
C28H37N3O3

>  <MolWeight> (2,032)
463.61168

>  <Cat> (2,032)
S3721

>  <Name> (2,032)
Bilastine

>  <Synonyms> (2,032)
N/A

>  <Target> (2,032)
H1 receptor

>  <Form> (2,032)
free base

>  <CAS> (2,032)
202189-78-4

>  <URL> (2,032)
http://www.selleckchem.com/products/bilastine.html

$$$$
ACY-738.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,033)
3510

>  <Formula> (2,033)
C14H14N4O2

>  <MolWeight> (2,033)
270.28656

>  <Cat> (2,033)
S8648

>  <Name> (2,033)
ACY-738

>  <Synonyms> (2,033)
N/A

>  <Target> (2,033)
HDAC6

>  <Form> (2,033)
free base

>  <CAS> (2,033)
1375465-91-0

>  <URL> (2,033)
http://www.selleckchem.com/products/acy-738.html

$$$$
S3738 Travoprost.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,034)
3512

>  <Formula> (2,034)
C26H35F3O6

>  <MolWeight> (2,034)
500.5477096

>  <Cat> (2,034)
S3738

>  <Name> (2,034)
Travoprost

>  <Synonyms> (2,034)
Travoprostum

>  <Target> (2,034)
 Prostaglandin F receptor

>  <Form> (2,034)
free base

>  <CAS> (2,034)
157283-68-6

>  <URL> (2,034)
http://www.selleckchem.com/products/travoprost.html

$$$$
COTI-2.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,035)
3515

>  <Formula> (2,035)
C19H22N6S

>  <MolWeight> (2,035)
366.48318

>  <Cat> (2,035)
S8580

>  <Name> (2,035)
COTI-2

>  <Synonyms> (2,035)
N/A

>  <Target> (2,035)
p53 mutants

>  <Form> (2,035)
free base

>  <CAS> (2,035)
1039455-84-9

>  <URL> (2,035)
http://www.selleckchem.com/products/coti-2.html

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/07302014132D

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?0.5Ca2+?
M  END
>  <Mol_ID> (2,036)
3516

>  <Formula> (2,036)
C5H10NO4RS-

>  <MolWeight> (2,036)
180.2022

>  <Cat> (2,036)
S3748

>  <Name> (2,036)
Acamprosate CalciuM

>  <Synonyms> (2,036)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate

>  <Target> (2,036)
GABA Receptor

>  <Form> (2,036)
calcium salt

>  <CAS> (2,036)
77337-73-6

>  <URL> (2,036)
http://www.selleckchem.com/products/acamprosate-calcium.html

$$$$
S3749 Calcium gluconate.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,037)
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>  <Formula> (2,037)
C12H24CaO15

>  <MolWeight> (2,037)
448.38796

>  <Cat> (2,037)
S3749

>  <Name> (2,037)
Calcium gluconate

>  <Synonyms> (2,037)
Calcarea gluconica, Calcium gluconate anhydrous, Calcium D-gluconate, Calciofon, Glucobiogen

>  <Target> (2,037)
Others

>  <Form> (2,037)
calcium salt, hydrate

>  <CAS> (2,037)
66905-23-5

>  <URL> (2,037)
http://www.selleckchem.com/products/calcium-gluconate.html

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CA-4948.cdx
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>  <Mol_ID> (2,038)
3520

>  <Formula> (2,038)
C21H19N7O3

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417.42066

>  <Cat> (2,038)
S8562

>  <Name> (2,038)
CA-4948

>  <Synonyms> (2,038)
N/A

>  <Target> (2,038)
IRAK4

>  <Form> (2,038)
free base

>  <CAS> (2,038)
1801343-74-7

>  <URL> (2,038)
http://www.selleckchem.com/products/ca-4948.html

$$$$
PF-06840003.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,039)
3521

>  <Formula> (2,039)
C12H9FN2O2

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232.2104632

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S8657

>  <Name> (2,039)
PF-06840003

>  <Synonyms> (2,039)
EOS200271

>  <Target> (2,039)
IDO-1

>  <Form> (2,039)
free base

>  <CAS> (2,039)
198474-05-4

>  <URL> (2,039)
http://www.selleckchem.com/products/pf-06840003.html

$$$$
GSK3326595 (EPZ015938).cdx
csChFnd80/07302014132D

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3522

>  <Formula> (2,040)
C24H32N6O3

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>  <Name> (2,040)
GSK3326595 (EPZ015938)

>  <Synonyms> (2,040)
N/A

>  <Target> (2,040)
PRMT5

>  <Form> (2,040)
free base

>  <CAS> (2,040)
1616392-22-3

>  <URL> (2,040)
http://www.selleckchem.com/products/gsk3326595-epz015938.html

$$$$
Adenosine Dialdehyde (ADOX).cdx
csChFnd80/07302014132D

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>  <Formula> (2,041)
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>  <MolWeight> (2,041)
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>  <Cat> (2,041)
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>  <Name> (2,041)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (2,041)
N/A

>  <Target> (2,041)
AdoHcy hydrolase

>  <Form> (2,041)
free base

>  <CAS> (2,041)
34240-05-6

>  <URL> (2,041)
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$$$$
C188-9.cdx
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M  END
>  <Mol_ID> (2,042)
3526

>  <Formula> (2,042)
C27H21NO5S

>  <MolWeight> (2,042)
471.52434

>  <Cat> (2,042)
S8605

>  <Name> (2,042)
C188-9

>  <Synonyms> (2,042)
N/A

>  <Target> (2,042)
STAT3

>  <Form> (2,042)
free base

>  <CAS> (2,042)
432001-19-9

>  <URL> (2,042)
http://www.selleckchem.com/products/c188-9.html

$$$$
3PO.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,043)
3527

>  <Formula> (2,043)
C13H10N2O

>  <MolWeight> (2,043)
210.2313

>  <Cat> (2,043)
S7639

>  <Name> (2,043)
3PO

>  <Synonyms> (2,043)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (2,043)
PFKFB3

>  <Form> (2,043)
free base

>  <CAS> (2,043)
18550-98-6

>  <URL> (2,043)
http://www.selleckchem.com/products/3po.html

$$$$
S3793 Phytic acid.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,044)
3531

>  <Formula> (2,044)
C6H18O24P6

>  <MolWeight> (2,044)
660.035286

>  <Cat> (2,044)
S3793

>  <Name> (2,044)
Phytic acid

>  <Synonyms> (2,044)
inositol polyphosphate, inositol hexakisphosphate

>  <Target> (2,044)
Others

>  <Form> (2,044)
free base

>  <CAS> (2,044)
83-86-3

>  <URL> (2,044)
http://www.selleckchem.com/products/phytic-acid.html

$$$$
S3798 L-Citrulline.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,045)
3532

>  <Formula> (2,045)
C6H13N3O3

>  <MolWeight> (2,045)
175.18572

>  <Cat> (2,045)
S3798

>  <Name> (2,045)
L-Citrulline

>  <Synonyms> (2,045)
N/A

>  <Target> (2,045)
Others

>  <Form> (2,045)
free base

>  <CAS> (2,045)
372-75-8

>  <URL> (2,045)
http://www.selleckchem.com/products/l-citrulline.html

$$$$
H3B-6527.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,046)
3533

>  <Formula> (2,046)
C29H34Cl2N8O4

>  <MolWeight> (2,046)
629.53746

>  <Cat> (2,046)
S8675

>  <Name> (2,046)
H3B-6527

>  <Synonyms> (2,046)
N/A

>  <Target> (2,046)
FGFR4

>  <Form> (2,046)
free base

>  <CAS> (2,046)
1702259-66-2

>  <URL> (2,046)
http://www.selleckchem.com/products/h3b-6527.html

$$$$
S3681.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,047)
3535

>  <Formula> (2,047)
C31H52O3

>  <MolWeight> (2,047)
472.74278

>  <Cat> (2,047)
S3681

>  <Name> (2,047)
Vitamin E Acetate

>  <Synonyms> (2,047)
Tocopherol acetate

>  <Target> (2,047)
Others

>  <Form> (2,047)
free base

>  <CAS> (2,047)
58-95-7

>  <URL> (2,047)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,048)
3541

>  <Formula> (2,048)
C7H14N2O3

>  <MolWeight> (2,048)
174.19766

>  <Cat> (2,048)
S3852

>  <Name> (2,048)
L-Theanine

>  <Synonyms> (2,048)
N/A

>  <Target> (2,048)
Others

>  <Form> (2,048)
free base

>  <CAS> (2,048)
3081-61-6

>  <URL> (2,048)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,049)
3545

>  <Formula> (2,049)
C34H34N4O4

>  <MolWeight> (2,049)
562.65816

>  <Cat> (2,049)
S5145

>  <Name> (2,049)
Protoporphyrin IX

>  <Synonyms> (2,049)
PPIX

>  <Target> (2,049)
Others

>  <Form> (2,049)
free base

>  <CAS> (2,049)
553-12-8

>  <URL> (2,049)
http://www.selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5157 Thymol.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,050)
3547

>  <Formula> (2,050)
C10H14O

>  <MolWeight> (2,050)
150.21756

>  <Cat> (2,050)
S5157

>  <Name> (2,050)
Thymol

>  <Synonyms> (2,050)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (2,050)
Others

>  <Form> (2,050)
free base

>  <CAS> (2,050)
89-83-8

>  <URL> (2,050)
http://www.selleckchem.com/products/thymol.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,051)
3554

>  <Formula> (2,051)
C3H9NO3S

>  <MolWeight> (2,051)
139.17346

>  <Cat> (2,051)
S5131

>  <Name> (2,051)
Homotaurine

>  <Synonyms> (2,051)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (2,051)
GABA receptor

>  <Form> (2,051)
free base

>  <CAS> (2,051)
3687-18-1

>  <URL> (2,051)
http://www.selleckchem.com/products/homotaurine.html

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/07302014132D

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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> (2,052)
3555

>  <Formula> (2,052)
C26H44NNaO7RS

>  <MolWeight> (2,052)
537.68483

>  <Cat> (2,052)
S5130

>  <Name> (2,052)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (2,052)
Sodium taurocholate hydrate

>  <Target> (2,052)
Others

>  <Form> (2,052)
sodium salt, hydrate

>  <CAS> (2,052)
345909-26-4

>  <URL> (2,052)
http://www.selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
S4792 N-Acetylneuraminic acid.cdx
csChFnd80/07302014132D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8715    4.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0765    3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    5.9137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6340    2.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4240    4.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    2.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0767    6.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    8.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    5.2138    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  1  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  1  6  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 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (2,053)
3559

>  <Formula> (2,053)
C11H19NO9

>  <MolWeight> (2,053)
309.26986

>  <Cat> (2,053)
S4792

>  <Name> (2,053)
N-Acetylneuraminic acid

>  <Synonyms> (2,053)
Neu5Ac, NeuAc, Acido aceneuramico, Acide aceneuramique, Acidium aceneuramicum, Sialic acid

>  <Target> (2,053)
Others

>  <Form> (2,053)
free base

>  <CAS> (2,053)
131-48-6

>  <URL> (2,053)
http://www.selleckchem.com/products/n-acetylneuraminic-acid.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/07302014132D

 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
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,054)
3562

>  <Formula> (2,054)
C20H21CaN7O7

>  <MolWeight> (2,054)
511.50144

>  <Cat> (2,054)
S5136

>  <Name> (2,054)
Calcium folinate

>  <Synonyms> (2,054)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (2,054)
Others

>  <Form> (2,054)
calcium salt

>  <CAS> (2,054)
1492-18-8

>  <URL> (2,054)
http://www.selleckchem.com/products/calcium-folinate.html

$$$$
S4770 Creatine phosphate disodium salt.cdx
csChFnd80/07302014132D

 15 12  0  0  0  0  0  0  0  0999 V2000
    7.1740    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3243    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2367    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9252    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8210    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,055)
3565

>  <Formula> (2,055)
C4H8N3Na2O5P

>  <MolWeight> (2,055)
255.076721

>  <Cat> (2,055)
S4770

>  <Name> (2,055)
Creatine phosphate disodium salt

>  <Synonyms> (2,055)
Phosphocreatine disodium salt

>  <Target> (2,055)
Others

>  <Form> (2,055)
disodium salt

>  <CAS> (2,055)
922-32-7

>  <URL> (2,055)
http://www.selleckchem.com/products/creatine-phosphate-disodium-salt.html

$$$$
S5109 Ademetionine.cdx
csChFnd80/07302014132D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.7901    1.7945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1900    1.7860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6320    3.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5008    3.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    3.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9661    3.5399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0937    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2317    3.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068    4.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    6.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8250    7.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4214    7.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129    6.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9202    6.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382    3.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055    0.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    2.5809    0.0000 S   0  3  3  0  0  0  0  0  0  0  0  0
    4.6921    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3500    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    3.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  6  0  0  0
  2 18  1  6  0  0  0
  2  3  1  0  0  0  0
  3  6  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  9  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  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
 16 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,056)
3574

>  <Formula> (2,056)
C15H22N6O5S

>  <MolWeight> (2,056)
398.43738

>  <Cat> (2,056)
S5109

>  <Name> (2,056)
Ademetionine

>  <Synonyms> (2,056)
AdoMet, S-Adenosylmethionine, SAMe

>  <Target> (2,056)
Others

>  <Form> (2,056)
inner salt

>  <CAS> (2,056)
29908-03-0

>  <URL> (2,056)
http://www.selleckchem.com/products/ademetionine.html

$$$$
S5116 Bilibubin.cdx
csChFnd80/07302014132D

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.5277    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    4.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    1.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    9.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    9.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    8.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   10.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5690    7.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6760    8.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826   11.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2927   12.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6151   13.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526   13.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    5.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4436    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   12.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   13.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   13.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
 16 11  2  0  0  0  0
 15 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
 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
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 41  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
 23 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 31  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
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (2,057)
3580

>  <Formula> (2,057)
C33H36N4O6

>  <MolWeight> (2,057)
584.66214

>  <Cat> (2,057)
S5116

>  <Name> (2,057)
Bilibubin

>  <Synonyms> (2,057)
N/A

>  <Target> (2,057)
Others

>  <Form> (2,057)
free base

>  <CAS> (2,057)
635-65-4

>  <URL> (2,057)
http://www.selleckchem.com/products/bilibubin.html

$$$$
PF-06651600.cdx
csChFnd80/07302014132D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,058)
3582

>  <Formula> (2,058)
C15H19N5O

>  <MolWeight> (2,058)
285.34426

>  <Cat> (2,058)
S8538

>  <Name> (2,058)
PF-06651600

>  <Synonyms> (2,058)
N/A

>  <Target> (2,058)
JAK3 

>  <Form> (2,058)
free base

>  <CAS> (2,058)
1792180-81-4

>  <URL> (2,058)
http://www.selleckchem.com/products/pf-06651600.html

$$$$

csChFnd80/07302014132D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (2,059)
3594

>  <Formula> (2,059)
R

>  <Cat> (2,059)
S5106

>  <Name> (2,059)
Lanolin

>  <Synonyms> (2,059)
wool wax, wool grease

>  <Target> (2,059)
Others

>  <CAS> (2,059)
8006-54-0

>  <URL> (2,059)
http://www.selleckchem.com/products/lanolin.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/07302014132D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6329    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    4.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    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 31  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
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  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
 20 26  1  0  0  0  0
 20 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,060)
3599

>  <Formula> (2,060)
C22H24N2O8

>  <MolWeight> (2,060)
444.43456

>  <Cat> (2,060)
S5159

>  <Name> (2,060)
Doxycycline

>  <Synonyms> (2,060)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (2,060)
Antifection

>  <Form> (2,060)
free base

>  <CAS> (2,060)
564-25-0

>  <URL> (2,060)
http://www.selleckchem.com/products/doxycycline.html

$$$$
NGP 555.cdx
csChFnd80/07302014132D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8205    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.5912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,061)
3602

>  <Formula> (2,061)
C23H23FN4S

>  <MolWeight> (2,061)
406.5189232

>  <Cat> (2,061)
S8603

>  <Name> (2,061)
NGP 555

>  <Synonyms> (2,061)
N/A

>  <Target> (2,061)
¦Ã-secretase

>  <Form> (2,061)
free base

>  <CAS> (2,061)
1304630-27-0

>  <URL> (2,061)
http://www.selleckchem.com/products/npg-555.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,062)
3604

>  <Formula> (2,062)
C25H39NO3

>  <MolWeight> (2,062)
401.58206

>  <Cat> (2,062)
S4930

>  <Name> (2,062)
Cetilistat

>  <Synonyms> (2,062)
ATL962

>  <Target> (2,062)
pancreatic lipase

>  <Form> (2,062)
free base

>  <CAS> (2,062)
282526-98-1

>  <URL> (2,062)
http://www.selleckchem.com/products/cetilistat.html

$$$$
S5033 Terconazole.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,063)
3607

>  <Formula> (2,063)
C26H31Cl2N5O3

>  <MolWeight> (2,063)
532.46204

>  <Cat> (2,063)
S5033

>  <Name> (2,063)
Terconazole

>  <Synonyms> (2,063)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol 

>  <Target> (2,063)
Anti-infection

>  <Form> (2,063)
free base

>  <CAS> (2,063)
67915-31-5

>  <URL> (2,063)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/07302014132D

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,064)
3608

>  <Formula> (2,064)
C27H33NO10S

>  <MolWeight> (2,064)
563.61662

>  <Cat> (2,064)
S5049

>  <Name> (2,064)
Thiocolchicoside

>  <Synonyms> (2,064)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (2,064)
GABA Receptor

>  <CAS> (2,064)
602-41-5

>  <URL> (2,064)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
SHP099.cdx
csChFnd80/07302014132D

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    0.0000    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    0.2269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,065)
3610

>  <Formula> (2,065)
C16H20Cl3N5

>  <MolWeight> (2,065)
388.7225

>  <Cat> (2,065)
S8278

>  <Name> (2,065)
SHP099 hydrochloride

>  <Synonyms> (2,065)
N/A

>  <Target> (2,065)
phosphatase

>  <Form> (2,065)
hydrochloride 

>  <CAS> (2,065)
1801747-42-1(free base)

>  <URL> (2,065)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
S5025 Efinaconazole.cdx
csChFnd80/07302014132D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.8724    4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    6.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    7.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    8.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    7.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    6.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    2.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2586    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1444    3.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    5.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    4.6187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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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
  2  6  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 13  1  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  6  0  0  0
M  END
>  <Mol_ID> (2,066)
3611

>  <Formula> (2,066)
C18H22F2N4O

>  <MolWeight> (2,066)
348.3902864

>  <Cat> (2,066)
S5025

>  <Name> (2,066)
Efinaconazole

>  <Synonyms> (2,066)
KP-103

>  <Target> (2,066)
Anti-infection

>  <Form> (2,066)
free base

>  <CAS> (2,066)
164650-44-6

>  <URL> (2,066)
http://selleckchem.com/products/efinaconazole.html

$$$$
S5030 Dihydralazine sulphate.cdx
csChFnd80/07302014132D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    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
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    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
    3.6372    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5819    2.2051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2819    3.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    0.9926    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  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
  4 12  2  0  0  0  0
 13 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,067)
3612

>  <Formula> (2,067)
C8H12N6O4S

>  <MolWeight> (2,067)
288.28368

>  <Cat> (2,067)
S5030

>  <Name> (2,067)
Dihydralazine sulphate

>  <Synonyms> (2,067)
Nepresol; Depressan; 1,4-Dihydrazinophthalazine sulfate; Hydralazine sulfate

>  <Target> (2,067)
Others

>  <CAS> (2,067)
7327-87-9

>  <URL> (2,067)
http://selleckchem.com/products/dihydralazine-sulphate.html

$$$$
S5036 Nisin.cdx
csChFnd80/07302014132D

229236  0  0  0  0  0  0  0  0999 V2000
   34.4708   13.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4840   14.9094    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   33.2151   12.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9688   13.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7266   15.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2286   15.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9728   13.5080    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   33.2151   11.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9688   14.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9728   14.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2286   17.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9065   10.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7301   12.8078    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.7301   15.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1492    9.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4745   13.5080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.7301   11.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4745   14.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1492    8.3268    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   34.3521   10.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2456   12.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9635   14.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9764   13.5080    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   32.1047    6.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2240    8.3268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.7341   12.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0740    6.0007    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   33.1492    6.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2552    7.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7473   11.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4784   13.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0740    4.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0563    6.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2552    6.5821    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.5049   10.6931    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   32.1047    4.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0563    7.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1975    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2992    6.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5049    9.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2626   11.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1047    3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1492    4.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0122    8.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0740    8.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2240    4.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2361   12.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1492    2.4980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0740    2.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1934    4.2563    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   39.3875    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3434    7.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9934   13.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1934    3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4932    3.0269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   40.4187    6.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.3875    4.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0599    6.4369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.5179    6.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9804   14.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2240    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5638    3.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4799    1.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4762    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4187    4.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8174    7.1375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.0464    7.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7606    7.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5049    7.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.6738    3.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5069    6.5821    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   41.4762    4.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5880    6.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0029    6.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5069    7.7455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,068)
3614

>  <Formula> (2,068)
C143H230N42O37S7

>  <MolWeight> (2,068)
3354.0705

>  <Cat> (2,068)
S5036

>  <Name> (2,068)
Nisin

>  <Synonyms> (2,068)
Ambicin N

>  <Target> (2,068)
Anti-infection

>  <CAS> (2,068)
1414-45-5

>  <URL> (2,068)
http://selleckchem.com/products/nisin.html

$$$$
S5055 Milbemycin Oxime.cdx
csChFnd80/07302014132D

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A   36
R
A   44
R=CH3(80%);R=CH2CH3(20%)
M  END
>  <Mol_ID> (2,069)
3616

>  <Formula> (2,069)
C30H40NO7R2

>  <MolWeight> (2,069)
526.6411

>  <Cat> (2,069)
S5055

>  <Name> (2,069)
Milbemycin Oxime

>  <Synonyms> (2,069)
N/A

>  <Target> (2,069)
Anti-infection

>  <CAS> (2,069)
129496-10-2

>  <URL> (2,069)
http://selleckchem.com/products/milbemycin-oxime.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/07302014132D

 40 40  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,070)
3617

>  <Formula> (2,070)
C25H27N5O10

>  <MolWeight> (2,070)
557.50938

>  <Cat> (2,070)
S5059

>  <Name> (2,070)
Pixantrone Maleate

>  <Synonyms> (2,070)
BBR-2778

>  <Target> (2,070)
Topoisomerase

>  <Form> (2,070)
dimaleate

>  <CAS> (2,070)
144675-97-8

>  <URL> (2,070)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5070 Mupirocin calcium.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,071)
3619

>  <Formula> (2,071)
C52H90CaO20

>  <MolWeight> (2,071)
1075.337

>  <Cat> (2,071)
S5070

>  <Name> (2,071)
Mupirocin calcium

>  <Synonyms> (2,071)
pseudomonic acid A

>  <Target> (2,071)
Anti-infection

>  <Form> (2,071)
calcium salt dihydrate

>  <CAS> (2,071)
115074-43-6

>  <URL> (2,071)
http://selleckchem.com/products/mupirocin-calcium.html

$$$$
S5083 Lentinan.cdx
csChFnd80/07302014132D

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A   80
n
A   81
n
M  END
>  <Mol_ID> (2,072)
3621

>  <Formula> (2,072)
C42H70O35R2

>  <MolWeight> (2,072)
1134.9842

>  <Cat> (2,072)
S5083

>  <Name> (2,072)
Lentinan

>  <Synonyms> (2,072)
A823605, Bromoduline

>  <Target> (2,072)
Immunology & Inflammation related

>  <CAS> (2,072)
37339-90-5

>  <URL> (2,072)
http://selleckchem.com/products/lentinan.html

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/07302014132D

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    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> (2,073)
3626

>  <Formula> (2,073)
C12H20O2

>  <MolWeight> (2,073)
196.286

>  <Cat> (2,073)
S5091

>  <Name> (2,073)
Geranyl acetate

>  <Synonyms> (2,073)
Geraniol acetate, Geranyl ethanoate

>  <Target> (2,073)
Others

>  <Form> (2,073)
free base

>  <CAS> (2,073)
105-87-3

>  <URL> (2,073)
http://selleckchem.com/products/geranyl-acetate.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/07302014132D

 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> (2,074)
3630

>  <Formula> (2,074)
C13H16N4O2

>  <MolWeight> (2,074)
260.29174

>  <Cat> (2,074)
S5200

>  <Name> (2,074)
Diaveridine

>  <Synonyms> (2,074)
AI3-23935, CCRIS-3784

>  <Target> (2,074)
DHFR

>  <Form> (2,074)
free base

>  <CAS> (2,074)
5355-16-8

>  <URL> (2,074)
http://selleckchem.com/products/diaveridine.html

$$$$
S5206 Benzylpenicillin potassiuM.cdx
csChFnd80/07302014132D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.7096    2.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    4.1774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0172    2.3289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3648    2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663    4.1778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0489    4.5954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4260    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    5.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9275    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253    4.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7783    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0241    4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    3.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    6.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    6.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    5.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0929    0.6259    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  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  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,075)
3633

>  <Formula> (2,075)
C16H17KN2O4S

>  <MolWeight> (2,075)
372.48048

>  <Cat> (2,075)
S5206

>  <Name> (2,075)
Benzylpenicillin potassium

>  <Synonyms> (2,075)
Penicillin G potassium

>  <Target> (2,075)
Anti-infection

>  <Form> (2,075)
potassium salt

>  <CAS> (2,075)
113-98-4

>  <URL> (2,075)
http://selleckchem.com/products/benzylpenicillin-potassium.html

$$$$
S5208 Ciprofloxacin hydrochloride hydrate.cdx
csChFnd80/07302014132D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    5.4045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    4.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    1.5764    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
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,076)
3634

>  <Formula> (2,076)
C17H21ClFN3O4

>  <MolWeight> (2,076)
385.8177432

>  <Cat> (2,076)
S5208

>  <Name> (2,076)
Ciprofloxacin hydrochloride hydrate

>  <Synonyms> (2,076)
Ciloxan, Ceprimax, Oftacilox

>  <Target> (2,076)
Anti-infection

>  <Form> (2,076)
hydrochloride hydrate

>  <CAS> (2,076)
86393-32-0

>  <URL> (2,076)
http://selleckchem.com/products/ciprofloxacin-hydrochloride-hydrate.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/07302014132D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,077)
3637

>  <Formula> (2,077)
C7H7NO3

>  <MolWeight> (2,077)
153.13538

>  <Cat> (2,077)
S5211

>  <Name> (2,077)
4-Aminosalicylic acid

>  <Synonyms> (2,077)
para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (2,077)
Anti-infection

>  <Form> (2,077)
free base

>  <CAS> (2,077)
65-49-6

>  <URL> (2,077)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
GDC-0810.cdx
csChFnd80/07302014132D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    8.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    8.4000    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  2  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  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 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 11  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  1  0  0  0  0
 23 25  2  0  0  0  0
 13 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 13  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,078)
3640

>  <Formula> (2,078)
C26H20ClFN2O2

>  <MolWeight> (2,078)
446.9006032

>  <Cat> (2,078)
S7855

>  <Name> (2,078)
Brilanestrant (GDC-0810, ARN-810)

>  <Synonyms> (2,078)
N/A

>  <Target> (2,078)
Estrogen/progestogen Receptor

>  <Form> (2,078)
free base

>  <CAS> (2,078)
1365888-06-7

>  <URL> (2,078)
http://selleckchem.com/products/brilanestrant-gdc-0810-arn-810.html

$$$$
S5039 Actarit.cdx
csChFnd80/07302014132D

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,079)
3643

>  <Formula> (2,079)
C10H11NO3

>  <MolWeight> (2,079)
193.19924

>  <Cat> (2,079)
S5039

>  <Name> (2,079)
Actarit

>  <Synonyms> (2,079)
4-acetylaminophenylacetic acid

>  <Target> (2,079)
Immunology & Inflammation related

>  <Form> (2,079)
free base

>  <CAS> (2,079)
18699-02-0

>  <URL> (2,079)
http://selleckchem.com/products/actarit.html

$$$$
S5052 Granisetron.cdx
csChFnd80/07302014132D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 14  8  1  6  0  0  0
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 21 14  1  0  0  0  0
 20 22  1  1  0  0  0
 16 22  1  1  0  0  0
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M  END
>  <Mol_ID> (2,080)
3646

>  <Formula> (2,080)
C18H24N4O

>  <MolWeight> (2,080)
312.40936

>  <Cat> (2,080)
S5052

>  <Name> (2,080)
Granisetron

>  <Synonyms> (2,080)
Sancuso, Kevatril, Granisetronum, Sustol

>  <Target> (2,080)
5-HT Receptor

>  <CAS> (2,080)
109889-09-0

>  <URL> (2,080)
http://selleckchem.com/products/granisetron.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/07302014132D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0619    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0603    4.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4852    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2715    2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6392    9.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8963    2.1106    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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  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 16  5  1  0  0  0  0
  9  6  1  0  0  0  0
 22  6  1  0  0  0  0
  7  8  1  0  0  0  0
 24  8  1  0  0  0  0
 23  9  1  0  0  0  0
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 13 10  1  0  0  0  0
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 25 12  1  0  0  0  0
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 15 21  1  0  0  0  0
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 26 23  2  0  0  0  0
 27 25  2  0  0  0  0
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M  END
>  <Mol_ID> (2,081)
3647

>  <Formula> (2,081)
C22H24ClFN4

>  <MolWeight> (2,081)
398.9041632

>  <Cat> (2,081)
S5058

>  <Name> (2,081)
Revaprazan Hydrochloride

>  <Synonyms> (2,081)
YH1885

>  <Target> (2,081)
Proton Pump

>  <CAS> (2,081)
178307-42-1

>  <URL> (2,081)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/07302014132D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,082)
3648

>  <Formula> (2,082)
C40H52Cl2N8O6

>  <MolWeight> (2,082)
811.79688

>  <Cat> (2,082)
S5062

>  <Name> (2,082)
Daclatasvir Digydrochloride

>  <Synonyms> (2,082)
N/A

>  <Target> (2,082)
HCV Protease

>  <Form> (2,082)
dihydrochloride 

>  <CAS> (2,082)
1009119-65-6

>  <URL> (2,082)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5066 Pramipexole dihydrochloride.cdx
csChFnd80/07302014132D

 16 15  0  0  0  0  0  0  0  0999 V2000
    8.2204    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518    2.5762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3582    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000   10.1663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,083)
3649

>  <Formula> (2,083)
C10H19Cl2N3S

>  <MolWeight> (2,083)
284.24896

>  <Cat> (2,083)
S5066

>  <Name> (2,083)
Pramipexole dihydrochloride

>  <Synonyms> (2,083)
N/A

>  <Target> (2,083)
Dopamine Receptor

>  <Form> (2,083)
dihydrochloride 

>  <CAS> (2,083)
104632-25-9

>  <URL> (2,083)
http://selleckchem.com/products/pramipexole-dihydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/07302014132D

 36 37  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9746    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    5.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 14  1  0  0  0  0
 15 10  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  6  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,084)
3650

>  <Formula> (2,084)
C23H38N6O6S

>  <MolWeight> (2,084)
526.64942

>  <Cat> (2,084)
S5074

>  <Name> (2,084)
Argatroban Monohydrate

>  <Synonyms> (2,084)
Argatroban hydrate, Argipidine

>  <Target> (2,084)
Thrombin

>  <CAS> (2,084)
141396-28-3

>  <URL> (2,084)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5075 Acotiamide.cdx
csChFnd80/07302014132D

 31 32  0  0  0  0  0  0  0  0999 V2000
   10.1260    3.2826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690    4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930    5.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    5.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    3.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4850    5.3690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6938    4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9098    5.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1192    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3328    5.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3328    6.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1152    7.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9181    6.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6866    3.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1101    8.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  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
 10 11  1  0  0  0  0
 11 12  1  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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 18 19  1  0  0  0  0
 15 18  1  0  0  0  0
 20 21  1  0  0  0  0
 14 20  1  0  0  0  0
 12 22  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 25 29  1  0  0  0  0
 24 25  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,085)
3651

>  <Formula> (2,085)
C21H30N4O5S

>  <MolWeight> (2,085)
450.5517

>  <Cat> (2,085)
S5075

>  <Name> (2,085)
Acotiamide

>  <Synonyms> (2,085)
Acofide

>  <Target> (2,085)
AChR

>  <Form> (2,085)
free base

>  <CAS> (2,085)
185106-16-5

>  <URL> (2,085)
http://selleckchem.com/products/acotiamide.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/07302014132D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1244    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  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
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 21 22  1  0  0  0  0
 19 21  1  0  0  0  0
 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> (2,086)
3652

>  <Formula> (2,086)
C21H17ClF4N4O4

>  <MolWeight> (2,086)
500.8306928

>  <Cat> (2,086)
S5077

>  <Name> (2,086)
Regorafenib Monohydrate

>  <Synonyms> (2,086)
N/A

>  <Target> (2,086)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (2,086)
monohydrate

>  <CAS> (2,086)
1019206-88-2

>  <URL> (2,086)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/07302014132D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.4915    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1394    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3137    3.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5345    4.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9367    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253    4.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335    5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9178    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6632    6.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3819    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,087)
3653

>  <Formula> (2,087)
C16H15F6N5O

>  <MolWeight> (2,087)
407.3136192

>  <Cat> (2,087)
S5079

>  <Name> (2,087)
Sitagliptin

>  <Synonyms> (2,087)
MK-0431

>  <Target> (2,087)
DPP-4

>  <Form> (2,087)
free base

>  <CAS> (2,087)
486460-32-6

>  <URL> (2,087)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5100 Pralidoxime Iodide.cdx
csChFnd80/07302014132D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4173    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.3798    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2020    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    2.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    0.2516    0.0000 I   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
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  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,088)
3657

>  <Formula> (2,088)
C7H9IN2O

>  <MolWeight> (2,088)
264.06363

>  <Cat> (2,088)
S5100

>  <Name> (2,088)
Pralidoxime Iodide

>  <Synonyms> (2,088)
2-PAM

>  <Target> (2,088)
AChR

>  <Form> (2,088)
iodide salt

>  <CAS> (2,088)
94-63-3

>  <URL> (2,088)
http://selleckchem.com/products/pralidoxime-lodide.html

$$$$
S5220 D-Pantethine.cdx
csChFnd80/07302014132D

 36 35  0  0  0  0  0  0  0  0999 V2000
   26.3487    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.1363    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2611    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,089)
3659

>  <Formula> (2,089)
C22H42N4O8S2

>  <MolWeight> (2,089)
554.72088

>  <Cat> (2,089)
S5220

>  <Name> (2,089)
D-Pantethine

>  <Synonyms> (2,089)
Bis-pantethine, Pantetina, Pantomin, Pantosin

>  <Target> (2,089)
Vitamin

>  <Form> (2,089)
free base

>  <CAS> (2,089)
16816-67-4

>  <URL> (2,089)
http://selleckchem.com/products/d-pantethine.html

$$$$
S4827 Manganese chloride.cdx
csChFnd80/07302014132D

  3  2  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,090)
3667

>  <Formula> (2,090)
Cl2Mn

>  <MolWeight> (2,090)
125.844049

>  <Cat> (2,090)
S4827

>  <Name> (2,090)
Manganese chloride

>  <Synonyms> (2,090)
N/A

>  <Target> (2,090)
Others

>  <Form> (2,090)
free base

>  <CAS> (2,090)
2145076

>  <URL> (2,090)
http://selleckchem.com/products/manganese-chloride.html

$$$$
S4851 Tafluprost.cdx
csChFnd80/07302014132D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,091)
3668

>  <Formula> (2,091)
C25H34F2O5

>  <MolWeight> (2,091)
452.5312664

>  <Cat> (2,091)
S4851

>  <Name> (2,091)
Tafluprost

>  <Synonyms> (2,091)
AFP-168

>  <Target> (2,091)
Others

>  <CAS> (2,091)
209860-87-7

>  <URL> (2,091)
http://selleckchem.com/products/tafluprost.html

$$$$
SNS-314.cdx
csChFnd80/07302014132D

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>  <Formula> (2,092)
C18H15ClN6OS2

>  <MolWeight> (2,092)
430.9343

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>  <Name> (2,092)
SNS-314 Mesylate

>  <Synonyms> (2,092)
N/A

>  <Target> (2,092)
Aurora Kinase

>  <CAS> (2,092)
1057249-41-8

>  <URL> (2,092)
http://selleckchem.com/products/sns-314.html

$$$$
S4862 Squalene.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,093)
3671

>  <Formula> (2,093)
C30H50

>  <MolWeight> (2,093)
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>  <Cat> (2,093)
S4862

>  <Name> (2,093)
Squalene

>  <Synonyms> (2,093)
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>  <Target> (2,093)
Others

>  <Form> (2,093)
free base

>  <CAS> (2,093)
 111-02-4

>  <URL> (2,093)
http://selleckchem.com/products/squalene.html

$$$$
KPT-9274.cdx
csChFnd80/07302014132D

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3679

>  <Formula> (2,094)
C35H29F3N4O3

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>  <Name> (2,094)
KPT-9274

>  <Synonyms> (2,094)
N/A

>  <Target> (2,094)
NAMPT,PAK

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free base

>  <CAS> (2,094)
1643913-93-2

>  <URL> (2,094)
http://selleckchem.com/products/kpt-9274.html

$$$$
S4872 Titanium tetrafluoride.cdx
csChFnd80/07302014132D

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3683

>  <Formula> (2,095)
F4Ti

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S4872

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Titanium tetrafluoride

>  <Synonyms> (2,095)
N/A

>  <Target> (2,095)
Others

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salt

>  <CAS> (2,095)
7783-63-3

>  <URL> (2,095)
http://selleckchem.com/products/titanium-tetrafluoride.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/07302014132D

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C5H16N4O4S

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Agmatine sulfate

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N/A

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NOS

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2482-00-0

>  <URL> (2,096)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
Asciminib(ABL001).cdx
csChFnd80/07302014132D

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1639417-53-0

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 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,101)
3690

>  <Formula> (2,101)
C25H36ClNO5

>  <MolWeight> (2,101)
466.01004

>  <Cat> (2,101)
S5027

>  <Name> (2,101)
Mebeverine Hydrochloride

>  <Synonyms> (2,101)
Duspatalin Hydrochloride, Duspatal Hydrochloride, Colofac Hydrochloride

>  <Target> (2,101)
Others

>  <Form> (2,101)
hydrochloride 

>  <CAS> (2,101)
 2753-45-9

>  <URL> (2,101)
http://selleckchem.com/products/mebeverine-hydrochlo.html

$$$$
S5028 Dalfampridine4-Aminopyridine.cdx
csChFnd80/07302014132D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1993    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,102)
3691

>  <Formula> (2,102)
C5H6N2

>  <MolWeight> (2,102)
94.11454

>  <Cat> (2,102)
S5028

>  <Name> (2,102)
4-Aminopyridine

>  <Synonyms> (2,102)
fampridine, dalfampridine

>  <Target> (2,102)
Potassium Channel

>  <Form> (2,102)
free base

>  <CAS> (2,102)
504-24-5

>  <URL> (2,102)
http://selleckchem.com/products/aminopyridine.html

$$$$
S4972 Choline Glycerophosphate.cdx
csChFnd80/07302014132D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0541    1.0518    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.1558    1.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    1.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4494    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752    2.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5145    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898    3.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.6866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9945    2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.4516    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
  1  5  1  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
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,103)
3692

>  <Formula> (2,103)
C8H20NO6P

>  <MolWeight> (2,103)
257.221261

>  <Cat> (2,103)
S4972

>  <Name> (2,103)
Choline Glycerophosphate

>  <Synonyms> (2,103)
Glycerophosphorylcholine

>  <Target> (2,103)
Others

>  <CAS> (2,103)
28319-77-9

>  <URL> (2,103)
http://selleckchem.com/products/choline-glycerophosphate.html

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/07302014132D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4285    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    6.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    7.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185    4.0991    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  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,104)
3695

>  <Formula> (2,104)
C21H26ClN

>  <MolWeight> (2,104)
327.89084

>  <Cat> (2,104)
S5034

>  <Name> (2,104)
Melitracen hydrochloride

>  <Synonyms> (2,104)
Thymeol hydrochloride

>  <Target> (2,104)
Dopamine Receptor

>  <Form> (2,104)
hydrochloride 

>  <CAS> (2,104)
10563-70-9

>  <URL> (2,104)
http://selleckchem.com/products/melitracen-hydrochloride.html

$$$$
S5042 Bevantolol hydrochloride.cdx
csChFnd80/07302014132D

 26 26  0  0  0  0  0  0  0  0999 V2000
   15.6701    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6701    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    0.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    2.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0758    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0758    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0533    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8589    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4364    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    2.8649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0391    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    4.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2969    0.2183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  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 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,105)
3697

>  <Formula> (2,105)
C20H28ClNO4

>  <MolWeight> (2,105)
381.89362

>  <Cat> (2,105)
S5042

>  <Name> (2,105)
Bevantolol hydrochloride

>  <Synonyms> (2,105)
NC-1400 hydrochloride

>  <Target> (2,105)
Adrenergic Receptor

>  <Form> (2,105)
hydrochloride 

>  <CAS> (2,105)
42864-78-8

>  <URL> (2,105)
http://selleckchem.com/products/bevantolol-hydrochloride.html

$$$$
S5073 Donepezil.cdx
csChFnd80/07302014132D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8357    6.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    7.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    4.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    6.0697    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6461    8.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056    6.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    7.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1056    4.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    5.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5055    4.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2030    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5007    2.4308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2007    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3015    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2975    2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7013    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7032    2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3989    1.2186    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 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
 14 17  1  0  0  0  0
 14 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 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
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,106)
3703

>  <Formula> (2,106)
C24H29NO3

>  <MolWeight> (2,106)
379.49196

>  <Cat> (2,106)
S5073

>  <Name> (2,106)
Donepezil

>  <Synonyms> (2,106)
Aricept, Donepezilo

>  <Target> (2,106)
AChR

>  <Form> (2,106)
free base

>  <CAS> (2,106)
120014-06-4

>  <URL> (2,106)
http://selleckchem.com/products/donepezil.html

$$$$
S5082VitaminK2.cdx
csChFnd80/07302014132D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    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
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.4999    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
    9.6993    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6108    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2480    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
  1 11  2  0  0  0  0
  4 12  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  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
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  2  0  0  0  0
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 23 30  1  0  0  0  0
 19 31  1  0  0  0  0
 15 32  1  0  0  0  0
  3 13  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,107)
3705

>  <Formula> (2,107)
C31H40O2

>  <MolWeight> (2,107)
444.6481

>  <Cat> (2,107)
S5082

>  <Name> (2,107)
 Vitamin K2

>  <Synonyms> (2,107)
menaquinone

>  <Target> (2,107)
Vitamin

>  <Form> (2,107)
free base

>  <CAS> (2,107)
863-61-6

>  <URL> (2,107)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/07302014132D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,108)
3707

>  <Formula> (2,108)
C20H20N8Na2O5

>  <MolWeight> (2,108)
498.40294

>  <Cat> (2,108)
S5097

>  <Name> (2,108)
Methotrexate disodium

>  <Synonyms> (2,108)
N/A

>  <Target> (2,108)
DHFR,Dehydrogenase

>  <Form> (2,108)
disodium salt

>  <CAS> (2,108)
7413-34-5

>  <URL> (2,108)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5222 Coluracetam.cdx
csChFnd80/07302014132D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.8263    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    4.2709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7605    3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    4.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    6.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    5.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    6.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  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
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  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
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,109)
3708

>  <Formula> (2,109)
C19H23N3O3

>  <MolWeight> (2,109)
341.40422

>  <Cat> (2,109)
S5222

>  <Name> (2,109)
Coluracetam

>  <Synonyms> (2,109)
MKC-231, BCI-540

>  <Target> (2,109)
Others

>  <Form> (2,109)
free base

>  <CAS> (2,109)
135463-81-9

>  <URL> (2,109)
http://selleckchem.com/products/coluracetam.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/07302014132D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.8839    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    1.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653    3.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    3.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    3.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    4.2014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3068    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5202    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1566    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3691    4.1940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1574    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7323    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586    4.3084    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
 13  1  1  0  0  0  0
  6  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  4  2  0  0  0  0
 11  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
 21  5  1  0  0  0  0
 18  6  2  0  0  0  0
  7 10  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 19 10  2  0  0  0  0
 14 11  1  0  0  0  0
 30 11  1  0  0  0  0
 31 11  1  0  0  0  0
 15 12  2  0  0  0  0
 17 13  1  0  0  0  0
 20 13  2  0  0  0  0
 32 15  1  0  0  0  0
 22 17  1  0  0  0  0
 24 22  1  0  0  0  0
 23 26  1  0  0  0  0
 25 23  1  0  0  0  0
 23 27  2  0  0  0  0
 28 24  1  0  0  0  0
 29 24  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,110)
3710

>  <Formula> (2,110)
C20H20FKN6O5

>  <MolWeight> (2,110)
482.5067032

>  <Cat> (2,110)
S5245

>  <Name> (2,110)
Raltegravir potassium

>  <Synonyms> (2,110)
N/A

>  <Target> (2,110)
Integrase,HIV Protease

>  <Form> (2,110)
potassium salt

>  <CAS> (2,110)
871038-72-1

>  <URL> (2,110)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.5635    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    4.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6268    4.4833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9350    5.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    4.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    2.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,111)
3713

>  <Formula> (2,111)
C10H13FN2O5

>  <MolWeight> (2,111)
260.2190232

>  <Cat> (2,111)
S5307

>  <Name> (2,111)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (2,111)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (2,111)
HCV Protease

>  <Form> (2,111)
free base

>  <CAS> (2,111)
863329-66-2

>  <URL> (2,111)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,112)
3714

>  <Formula> (2,112)
C50H67N7O8

>  <MolWeight> (2,112)
894.10908

>  <Cat> (2,112)
S5403

>  <Name> (2,112)
Ombitasvir(ABT-267)

>  <Synonyms> (2,112)
N/A

>  <Target> (2,112)
HCV Protease

>  <Form> (2,112)
free base

>  <CAS> (2,112)
1258226-87-7

>  <URL> (2,112)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,113)
3715

>  <Formula> (2,113)
C40H43N7O7S

>  <MolWeight> (2,113)
765.87712

>  <Cat> (2,113)
S5404

>  <Name> (2,113)
Paritaprevir(ABT-450)

>  <Synonyms> (2,113)
N/A

>  <Target> (2,113)
HCV Protease

>  <Form> (2,113)
free base

>  <CAS> (2,113)
1216941-48-8

>  <URL> (2,113)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S1151 Ibutamoren mesylate.cdx
csChFnd80/07302014132D

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   12.2642    6.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5598    3.3597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1598    3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598    1.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598    4.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 33 35  2  0  0  0  0
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 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 38 42  2  0  0  0  0
M  END
>  <Mol_ID> (2,114)
3717

>  <Formula> (2,114)
C28H40N4O8S2

>  <MolWeight> (2,114)
624.7692

>  <Cat> (2,114)
S1151

>  <Name> (2,114)
Ibutamoren mesylate

>  <Form> (2,114)
mesylate

>  <CAS> (2,114)
159752-10-0

$$$$
S5048 Fosfomycin Disodium.cdx
csChFnd80/07302014132D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.8045    1.8981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    1.2191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9938    3.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7948    0.9394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2083    1.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    2.8314    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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  6  8  1  1  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,115)
3721

>  <Formula> (2,115)
C3H5Na2O4P

>  <MolWeight> (2,115)
182.022701

>  <Cat> (2,115)
S5048

>  <Name> (2,115)
Fosfomycin Disodium

>  <Synonyms> (2,115)
Phosphonemycin Disodium

>  <Target> (2,115)
Anti-infection

>  <CAS> (2,115)
26016-99-9

>  <URL> (2,115)
http://selleckchem.com/products/fosfomycin-disodium.html

$$$$
S4889 Perospirone hydrochloride.cdx
csChFnd80/07302014132D

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.3852    2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2000    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9853    2.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2165    1.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    2.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8985    4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2859    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2844    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    1.5717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5679    3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9318    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8844    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2665    5.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 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  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
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 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
  5  9  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 23 25  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
M  END
>  <Mol_ID> (2,116)
3726

>  <Formula> (2,116)
C23H31ClN4O2S

>  <MolWeight> (2,116)
463.03584

>  <Cat> (2,116)
S4889

>  <Name> (2,116)
Perospirone hydrochloride

>  <Synonyms> (2,116)
SM-9018 hydrochloride

>  <Target> (2,116)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,116)
hydrochloride 

>  <CAS> (2,116)
129273-38-7

>  <URL> (2,116)
http://selleckchem.com/products/perospirone-hydrochloride.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/07302014132D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6360    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    4.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (2,117)
3729

>  <Formula> (2,117)
C13H18N2O6

>  <MolWeight> (2,117)
298.29182

>  <Cat> (2,117)
S5060

>  <Name> (2,117)
 Metadoxine

>  <Synonyms> (2,117)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (2,117)
Others

>  <Form> (2,117)
salt

>  <CAS> (2,117)
74536-44-0

>  <URL> (2,117)
http://selleckchem.com/products/metadoxine.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/07302014132D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.7721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    0.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4957    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  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
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,118)
3733

>  <Formula> (2,118)
C9H14N4O3

>  <MolWeight> (2,118)
226.23246

>  <Cat> (2,118)
S5226

>  <Name> (2,118)
L-carnosine

>  <Synonyms> (2,118)
Karnozin

>  <Target> (2,118)
Others

>  <Form> (2,118)
free base

>  <CAS> (2,118)
305-84-0

>  <URL> (2,118)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5227 Erythromycin thiocyanate.cdx
csChFnd80/07302014132D

 56 57  0  0  0  0  0  0  0  0999 V2000
    7.3290    8.4505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1271    7.7543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5678    7.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    9.8651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1271    6.3472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9105    8.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6381    8.3407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1271   10.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   10.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3290    5.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    5.6142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7519    7.6956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6381    9.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271   12.0126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6427   12.0126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9105   14.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5459    2.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1271    2.1256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    8.4505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0094    6.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1234    8.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   10.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260   12.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    1.4217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9531    2.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1615    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    9.8651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1651    7.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    9.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6861    3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   10.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   11.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    7.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    4.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2736   10.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6689   10.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8782   10.6230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 52  1  1  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 53  1  1  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 16 11  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 13 20  1  1  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  6  0  0  0
 21 30  1  6  0  0  0
 21 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  1  0  0  0
 33 40  1  0  0  0  0
 33 41  1  1  0  0  0
 33 42  1  6  0  0  0
 34 43  1  6  0  0  0
 34 40  1  0  0  0  0
 35 44  1  0  0  0  0
 35 45  1  6  0  0  0
 38 46  1  1  0  0  0
 38 44  1  0  0  0  0
 40 47  1  1  0  0  0
 41 48  1  0  0  0  0
 44 49  1  6  0  0  0
 44 50  1  1  0  0  0
 45 51  1  0  0  0  0
 54 55  3  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (2,119)
3734

>  <Formula> (2,119)
C38H68N2O13S

>  <MolWeight> (2,119)
793.01712

>  <Cat> (2,119)
S5227

>  <Name> (2,119)
Erythromycin thiocyanate

>  <Synonyms> (2,119)
N/A

>  <Target> (2,119)
Anti-infection

>  <Form> (2,119)
thiocyanate 

>  <CAS> (2,119)
7704-67-8

>  <URL> (2,119)
http://selleckchem.com/products/erythromycin-thiocyanate.html

$$$$
S5228 Minoxidil sulphate.cdx
csChFnd80/07302014132D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4062    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    5.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.2133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    7.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    0.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    8.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    8.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    9.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    9.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   10.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
 13  3  2  0  0  0  0
  4  6  1  0  0  0  0
  9  4  1  0  0  0  0
  6  5  2  0  0  0  0
 10  5  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,120)
3735

>  <Formula> (2,120)
C9H15N5O4S

>  <MolWeight> (2,120)
289.3115

>  <Cat> (2,120)
S5228

>  <Name> (2,120)
Minoxidil sulphate

>  <Synonyms> (2,120)
U-58838

>  <Target> (2,120)
Others

>  <Form> (2,120)
free base

>  <CAS> (2,120)
83701-22-8

>  <URL> (2,120)
http://selleckchem.com/products/minoxidil-sulphate.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/07302014132D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1387    3.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1387    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4563    2.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7807    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4204    5.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9492    6.8536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.3573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5711    8.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1433    1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    6.1666    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 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  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
 10 12  1  0  0  0  0
 11 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
M  END
>  <Mol_ID> (2,121)
3736

>  <Formula> (2,121)
C6H8N2O8

>  <MolWeight> (2,121)
236.13632

>  <Cat> (2,121)
S5229

>  <Name> (2,121)
Isosorbide dinitrate

>  <Synonyms> (2,121)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (2,121)
Others

>  <Form> (2,121)
free base

>  <CAS> (2,121)
87-33-2

>  <URL> (2,121)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5269 J147.cdx
csChFnd80/07302014132D

 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
    8.4870    2.8000    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
    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
   10.3995    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  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> (2,122)
3738

>  <Formula> (2,122)
C18H17F3N2O2

>  <MolWeight> (2,122)
350.3349896

>  <Cat> (2,122)
S5269

>  <Name> (2,122)
J147

>  <Synonyms> (2,122)
N/A

>  <Target> (2,122)
Others

>  <Form> (2,122)
free base

>  <CAS> (2,122)
1146963-51-0

>  <URL> (2,122)
http://selleckchem.com/products/j147.html

$$$$
S5273 Canrenone.cdx
csChFnd80/07302014132D

 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> (2,123)
3739

>  <Formula> (2,123)
C22H28O3

>  <MolWeight> (2,123)
340.45592

>  <Cat> (2,123)
S5273

>  <Name> (2,123)
Canrenone

>  <Synonyms> (2,123)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (2,123)
Others

>  <Form> (2,123)
free base

>  <CAS> (2,123)
976-71-6

>  <URL> (2,123)
http://selleckchem.com/products/canrenone.html

$$$$
S5274 GS967.cdx
csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7001    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    2.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8533    1.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0322    0.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286    2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4592    3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8897    5.2009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7913    3.4382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1270    4.2993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    4.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    2.9569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    5.3817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6  9  1  0  0  0  0
  1  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 20  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,124)
3740

>  <Formula> (2,124)
C14H7F6N3O

>  <MolWeight> (2,124)
347.2152992

>  <Cat> (2,124)
S5274

>  <Name> (2,124)
 GS967

>  <Synonyms> (2,124)
GS458967

>  <Target> (2,124)
Sodium Channel

>  <Form> (2,124)
free base

>  <CAS> (2,124)
1262618-39-2

>  <URL> (2,124)
http://selleckchem.com/products/gs967.html

$$$$
S5282 Lactitol monohydrate.cdx
csChFnd80/07302014132D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9118    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  2  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
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  2  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
    4.8498    6.3000    0.0000 C   0  0  2  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
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2780    0.4888    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  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13  8  1  1  0  0  0
M  END
>  <Mol_ID> (2,125)
3742

>  <Formula> (2,125)
C12H26O12

>  <MolWeight> (2,125)
362.32764

>  <Cat> (2,125)
S5282

>  <Name> (2,125)
Lactitol monohydrate

>  <Synonyms> (2,125)
N/A

>  <Target> (2,125)
Others

>  <Form> (2,125)
hydrate 

>  <CAS> (2,125)
81025-04-9

>  <URL> (2,125)
http://selleckchem.com/products/lactitol-monohydrate.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/07302014132D

 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> (2,126)
3744

>  <Formula> (2,126)
C10H16N5O8P

>  <MolWeight> (2,126)
365.236501

>  <Cat> (2,126)
S5284

>  <Name> (2,126)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (2,126)
5'-Adenylic acid, 5'-AMP

>  <Target> (2,126)
AMPK

>  <Form> (2,126)
hydrate 

>  <CAS> (2,126)
18422-05-4

>  <URL> (2,126)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5311 Pyridoxal phosphate.cdx
csChFnd80/07302014132D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0545    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    2.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    4.9150    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
  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  2  0  0  0  0
  1 11  2  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
 12 16  1  0  0  0  0
  4 14  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,127)
3747

>  <Formula> (2,127)
C8H10NO6P

>  <MolWeight> (2,127)
247.141861

>  <Cat> (2,127)
S5311

>  <Name> (2,127)
Pyridoxal phosphate

>  <Synonyms> (2,127)
pyridoxal 5'-phosphate, PAL-P, PLP, Vitamin B6 phosphate

>  <Target> (2,127)
Vitamin

>  <Form> (2,127)
free base

>  <CAS> (2,127)
54-47-7

>  <URL> (2,127)
http://selleckchem.com/products/pyridoxal-phosphate.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/07302014132D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.8124    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
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 10  8  1  0  0  0  0
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 12 13  1  0  0  0  0
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 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,128)
3750

>  <Formula> (2,128)
C26H27N3O5S

>  <MolWeight> (2,128)
493.57468

>  <Cat> (2,128)
S5402

>  <Synonyms> (2,128)
N/A

>  <Target> (2,128)
HCV Protease

>  <Form> (2,128)
free base

>  <CAS> (2,128)
1132935-63-7

>  <URL> (2,128)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5321 Y15.cdx
csChFnd80/07302014132D

 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
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    8.3200    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7510    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,129)
3752

>  <Formula> (2,129)
C6H14Cl4N4

>  <MolWeight> (2,129)
284.01416

>  <Cat> (2,129)
S5321

>  <Name> (2,129)
Y15

>  <Synonyms> (2,129)
1,2,4,5-Benzenetetraamine tetrahydrochloride

>  <Target> (2,129)
FAK

>  <Form> (2,129)
tetrahydrochloride 

>  <CAS> (2,129)
4506-66-5

>  <URL> (2,129)
http://selleckchem.com/products/y15.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/07302014132D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
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  3  7  1  0  0  0  0
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  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,130)
3757

>  <Formula> (2,130)
C12H22ClN

>  <MolWeight> (2,130)
215.76278

>  <Cat> (2,130)
S5484

>  <Name> (2,130)
Rimantadine Hydrochloride

>  <Synonyms> (2,130)
N/A

>  <Target> (2,130)
DNA/RNA Synthesis

>  <Form> (2,130)
hydrochloride 

>  <CAS> (2,130)
1501-84-4

>  <URL> (2,130)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/07302014132D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    8.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    5.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    9.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9130    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,131)
3758

>  <Formula> (2,131)
C14H18N6O

>  <MolWeight> (2,131)
286.33232

>  <Cat> (2,131)
S5215

>  <Name> (2,131)
Abacavir

>  <Synonyms> (2,131)
N/A

>  <Target> (2,131)
Reverse Transcriptase

>  <Form> (2,131)
free base

>  <CAS> (2,131)
136470-78-5

>  <URL> (2,131)
http://selleckchem.com/products/abacavir.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/07302014132D

 18 18  0  0  0  0  0  0  0  0999 V2000
   13.4074    2.1106    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.7002    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    4.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137    2.1134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0640    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6391    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,132)
3760

>  <Formula> (2,132)
C13H11N2NaO2

>  <MolWeight> (2,132)
250.22841

>  <Cat> (2,132)
S5252

>  <Name> (2,132)
Ozagrel sodium

>  <Synonyms> (2,132)
KCT-0809, Cataclot, Xanbo 

>  <Target> (2,132)
Thrombin

>  <CAS> (2,132)
189224-26-8

>  <URL> (2,132)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5253 Cisapride.cdx
csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  1  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,133)
3761

>  <Formula> (2,133)
C23H29ClFN3O4

>  <MolWeight> (2,133)
465.9454632

>  <Cat> (2,133)
S5253

>  <Name> (2,133)
Cisapride

>  <Synonyms> (2,133)
Kaudalit, Kinestase, Prepulsid, Presid, Pridesia, Propulsid

>  <Target> (2,133)
5-HT Receptor

>  <CAS> (2,133)
81098-60-4

>  <URL> (2,133)
http://selleckchem.com/products/cisapride.html

$$$$
S5257 Doxapram.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,134)
3762

>  <Formula> (2,134)
C24H30N2O2

>  <MolWeight> (2,134)
378.5072

>  <Cat> (2,134)
S5257

>  <Name> (2,134)
Doxapram

>  <Synonyms> (2,134)
N/A

>  <Target> (2,134)
Others

>  <Form> (2,134)
free base

>  <CAS> (2,134)
309-29-5

>  <URL> (2,134)
http://selleckchem.com/products/doxapram.html

$$$$
S5268 Solithromycin.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,135)
3764

>  <Formula> (2,135)
C43H65FN6O10

>  <MolWeight> (2,135)
845.0088032

>  <Cat> (2,135)
S5268

>  <Name> (2,135)
Solithromycin

>  <Synonyms> (2,135)
CEM-101, OP-1068

>  <Target> (2,135)
Anti-infection

>  <Form> (2,135)
free base

>  <CAS> (2,135)
760981-83-7

>  <URL> (2,135)
http://selleckchem.com/products/solithromycin.html

$$$$
S5314 HTHQ.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,136)
3766

>  <Formula> (2,136)
C15H24O2

>  <MolWeight> (2,136)
236.34986

>  <Cat> (2,136)
S5314

>  <Name> (2,136)
HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (2,136)
N/A

>  <Target> (2,136)
Others

>  <CAS> (2,136)
148081-72-5

>  <URL> (2,136)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5316 NU2058.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,137)
3767

>  <Formula> (2,137)
C12H17N5O

>  <MolWeight> (2,137)
247.29628

>  <Cat> (2,137)
S5316

>  <Name> (2,137)
NU2058

>  <Synonyms> (2,137)
O(6)-Cyclohexylmethylguanine

>  <Target> (2,137)
CDK

>  <Form> (2,137)
free base

>  <CAS> (2,137)
161058-83-9

>  <URL> (2,137)
http://selleckchem.com/products/nu2058.html

$$$$
S5490 Disopyramide.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,138)
3770

>  <Formula> (2,138)
C21H29N3O

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339.47446

>  <Cat> (2,138)
S5490

>  <Name> (2,138)
Disopyramide

>  <Synonyms> (2,138)
N/A

>  <Target> (2,138)
Sodium Channel

>  <CAS> (2,138)
671200

>  <URL> (2,138)
http://selleckchem.com/products/disopyramide.html

$$$$
AZD1390.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,139)
3771

>  <Formula> (2,139)
C27H32FN5O2

>  <MolWeight> (2,139)
477.5736832

>  <Cat> (2,139)
S8680

>  <Name> (2,139)
AZD1390

>  <Synonyms> (2,139)
N/A

>  <Target> (2,139)
ATM/ATR

>  <Form> (2,139)
free base

>  <CAS> (2,139)
2089288-03-7

>  <URL> (2,139)
http://selleckchem.com/products/azd1390.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,140)
3773

>  <Formula> (2,140)
C22H25Cl2FN4O3

>  <MolWeight> (2,140)
483.3633032

>  <Cat> (2,140)
S5098

>  <Name> (2,140)
Gefitinib hydrochloride

>  <Synonyms> (2,140)
ZD1839 hydrochloride

>  <Target> (2,140)
EGFR

>  <Form> (2,140)
hydrochloride 

>  <CAS> (2,140)
184475-55-6

>  <URL> (2,140)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,141)
3774

>  <Formula> (2,141)
C26H33NO2

>  <MolWeight> (2,141)
391.54572

>  <Cat> (2,141)
S5233

>  <Name> (2,141)
Fenretinide

>  <Synonyms> (2,141)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (2,141)
Others

>  <Form> (2,141)
free base

>  <CAS> (2,141)
65646-68-6

>  <URL> (2,141)
http://selleckchem.com/products/fenretinide.html

$$$$
S5246 Entecavir.cdx
csChFnd80/07302014132D

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  5 10  1  0  0  0  0
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 18 20  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,142)
3775

>  <Formula> (2,142)
C12H15N5O3

>  <MolWeight> (2,142)
277.2792

>  <Cat> (2,142)
S5246

>  <Name> (2,142)
Entecavir

>  <Synonyms> (2,142)
N/A

>  <Target> (2,142)
Reverse Transcriptase

>  <Form> (2,142)
free base

>  <CAS> (2,142)
142217-69-4

>  <URL> (2,142)
http://selleckchem.com/products/entecavir.html

$$$$
S5250 Darunavir.cdx
csChFnd80/07302014132D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8415    5.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    2.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.3780    1.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9031    2.4364    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
 10  1  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
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 16  2  1  0  0  0  0
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 13  3  1  0  0  0  0
 19  3  2  0  0  0  0
  4  7  1  0  0  0  0
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 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
  6 40  1  1  0  0  0
  6  9  1  0  0  0  0
  7 13  1  6  0  0  0
 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
 12 11  1  0  0  0  0
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 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
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 29 22  1  0  0  0  0
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 30 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (2,143)
3776

>  <Formula> (2,143)
C27H37N3O7S

>  <MolWeight> (2,143)
547.66358

>  <Cat> (2,143)
S5250

>  <Name> (2,143)
Darunavir

>  <Synonyms> (2,143)
TMC114

>  <Target> (2,143)
HIV Protease

>  <Form> (2,143)
free base

>  <CAS> (2,143)
206361-99-1

>  <URL> (2,143)
http://selleckchem.com/products/darunavir.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/07302014132D

 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
    8.5539    6.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  3  7  1  0  0  0  0
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  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
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 10 15  1  0  0  0  0
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 13 16  2  0  0  0  0
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 27 28  2  0  0  0  0
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M  END
>  <Mol_ID> (2,144)
3781

>  <Formula> (2,144)
C21H21FN2O4S

>  <MolWeight> (2,144)
416.4658432

>  <Cat> (2,144)
S5286

>  <Name> (2,144)
Ramatroban

>  <Synonyms> (2,144)
BAY u 3405

>  <Target> (2,144)
Thrombin

>  <Form> (2,144)
free base

>  <CAS> (2,144)
116649-85-5

>  <URL> (2,144)
http://selleckchem.com/products/ramatroban.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/07302014132D

 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
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  6  7  1  0  0  0  0
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  1  6  1  0  0  0  0
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 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,145)
3785

>  <Formula> (2,145)
C9H14Cl2N6O2

>  <MolWeight> (2,145)
309.15246

>  <Cat> (2,145)
S5293

>  <Name> (2,145)
Nimustine Hydrochloride

>  <Synonyms> (2,145)
Nidran hydrochloride

>  <Target> (2,145)
DNA/RNA Synthesis

>  <Form> (2,145)
hydrochloride

>  <CAS> (2,145)
55661-38-6

>  <URL> (2,145)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5295 Lincomycin Hydrochloride Monohydrate.cdx
csChFnd80/07302014132D

 29 28  0  0  0  0  0  0  0  0999 V2000
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   11.2962    4.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0732    2.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6426    2.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
 16 10  1  6  0  0  0
 10 17  2  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  1  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,146)
3787

>  <Formula> (2,146)
C18H37ClN2O7S

>  <MolWeight> (2,146)
461.01358

>  <Cat> (2,146)
S5295

>  <Name> (2,146)
Lincomycin Hydrochloride Monohydrate

>  <Synonyms> (2,146)
N/A

>  <Target> (2,146)
Anti-infection

>  <Form> (2,146)
hydrochloride, hydrate

>  <CAS> (2,146)
7179-49-9

>  <URL> (2,146)
http://selleckchem.com/products/lincomycin-hydrochloride-monohydrate.html

$$$$
S5296 Cephradine monohydrate.cdx
csChFnd80/07302014132D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7829    2.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860    4.3321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3837    2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    4.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0017    5.0287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    1.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2078    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010    5.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2120    4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    4.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    5.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6800    3.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    5.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    7.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    6.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    5.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    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  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  1  1  0  0  0
  6 11  1  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  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
  3  5  1  0  0  0  0
  8 11  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  6  0  0  0
M  END
>  <Mol_ID> (2,147)
3788

>  <Formula> (2,147)
C16H21N3O5S

>  <MolWeight> (2,147)
367.42004

>  <Cat> (2,147)
S5296

>  <Name> (2,147)
Cephradine monohydrate

>  <Synonyms> (2,147)
N/A

>  <Target> (2,147)
Anti-infection

>  <Form> (2,147)
hydrate 

>  <CAS> (2,147)
75975-70-1

>  <URL> (2,147)
http://selleckchem.com/products/cephradine-monohydrate.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/07302014132D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,148)
3789

>  <Formula> (2,148)
C10H15N5O5

>  <MolWeight> (2,148)
285.2566

>  <Cat> (2,148)
S5297

>  <Name> (2,148)
Vidarabine monohydrate

>  <Synonyms> (2,148)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (2,148)
DNA/RNA Synthesis

>  <Form> (2,148)
hydrate 

>  <CAS> (2,148)
24356-66-9

>  <URL> (2,148)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/07302014132D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.2020    7.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    6.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7536    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5718    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6081    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439    2.5076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4144    2.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1883    1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0089    2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0189    1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6658    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4205    4.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0258    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0359    5.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626    6.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   19.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 12 22  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,149)
3790

>  <Formula> (2,149)
C16H25N3O8S

>  <MolWeight> (2,149)
419.45

>  <Cat> (2,149)
S5298

>  <Name> (2,149)
Amoxicillin trihydrate

>  <Synonyms> (2,149)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate 

>  <Target> (2,149)
Anti-infection

>  <Form> (2,149)
trihydrate

>  <CAS> (2,149)
61336-70-7

>  <URL> (2,149)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5299 Tosufloxacin p-Toluenesulfonate Hydrate.cdx
csChFnd80/07302014132D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.2454   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    8.2181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   12.4181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   10.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    8.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    5.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951   11.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    9.1472    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0924    7.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    4.0183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    2.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.3998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 29  1  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
 18 23  2  0  0  0  0
 26 27  1  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
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  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
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 31 36  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,150)
3791

>  <Formula> (2,150)
C26H25F3N4O7S

>  <MolWeight> (2,150)
594.5595096

>  <Cat> (2,150)
S5299

>  <Name> (2,150)
Tosufloxacin p-Toluenesulfonate Hydrate

>  <Synonyms> (2,150)
Tosufloxacin Tosylate Hydrate, T-3262 Tosylate Hydrate

>  <Target> (2,150)
Anti-infection

>  <Form> (2,150)
4-methylbenzenesulfonate, hy

>  <CAS> (2,150)
1400591-39-0

>  <URL> (2,150)
http://selleckchem.com/products/tosufloxacin-p-toluenesulfonate-hydrate.html

$$$$
S5420 Clindamycin alcoholate.cdx
csChFnd80/07302014132D

 30 29  0  0  0  0  0  0  0  0999 V2000
    8.9564    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9503    5.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1738    7.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3791    5.0258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3794    6.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7451    7.1312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3155    7.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336    6.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    4.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331    6.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8799    5.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    8.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    5.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    8.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1589    2.9221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    4.7546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5880    4.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742    8.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6026    7.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338    9.2296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3670    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    9.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.7434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9564    7.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  1  0  0  0
  9  4  1  0  0  0  0
  5 20  1  6  0  0  0
  6  8  1  6  0  0  0
 15  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  6  0  0  0
 13  7  2  0  0  0  0
  9 16  1  1  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 21 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 15 22  1  1  0  0  0
 25 15  1  0  0  0  0
 24 16  1  0  0  0  0
 17 23  1  1  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
  1 29  1  1  0  0  0
M  END
>  <Mol_ID> (2,151)
3806

>  <Formula> (2,151)
C18H36Cl2N2O6S

>  <MolWeight> (2,151)
479.45924

>  <Cat> (2,151)
S5420

>  <Name> (2,151)
Clindamycin alcoholate

>  <Synonyms> (2,151)
N/A

>  <Target> (2,151)
Anti-infection

>  <Form> (2,151)
hydrochloride, monohydrate

>  <CAS> (2,151)
58207-19-5

>  <URL> (2,151)
http://selleckchem.com/products/clindamycin-alcoholate.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/07302014132D

 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> (2,152)
3814

>  <Formula> (2,152)
C16H25ClN2O2

>  <MolWeight> (2,152)
312.8349

>  <Cat> (2,152)
S5481

>  <Name> (2,152)
Molindone hydrochloride

>  <Synonyms> (2,152)
N/A

>  <Target> (2,152)
Dopamine Receptor

>  <Form> (2,152)
hydrochloride 

>  <CAS> (2,152)
 15622-65-8

>  <URL> (2,152)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5492 Econazole.cdx
csChFnd80/07302014132D

 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> (2,153)
3815

>  <Formula> (2,153)
C18H15Cl3N2O

>  <MolWeight> (2,153)
381.6835

>  <Cat> (2,153)
S5492

>  <Name> (2,153)
Econazole

>  <Synonyms> (2,153)
N/A

>  <Target> (2,153)
Anti-infection

>  <Form> (2,153)
free base

>  <CAS> (2,153)
27220-47-9

>  <URL> (2,153)
http://selleckchem.com/products/econazole.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/07302014132D

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.4443    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    5.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    5.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,154)
3817

>  <Formula> (2,154)
C10H20N2O6S2

>  <MolWeight> (2,154)
328.4056

>  <Cat> (2,154)
S5498

>  <Name> (2,154)
Betahistine mesylate

>  <Synonyms> (2,154)
N/A

>  <Target> (2,154)
Histamine Receptor

>  <Form> (2,154)
dimethanesulfonate 

>  <CAS> (2,154)
54856-23-4

>  <URL> (2,154)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
S5499 Amantadine.cdx
csChFnd80/07302014132D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.3187    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    4.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,155)
3818

>  <Formula> (2,155)
C10H17N

>  <MolWeight> (2,155)
151.24868

>  <Cat> (2,155)
S5499

>  <Name> (2,155)
Amantadine

>  <Synonyms> (2,155)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (2,155)
Anti-infection

>  <Form> (2,155)
free base

>  <CAS> (2,155)
768-94-5

>  <URL> (2,155)
http://selleckchem.com/products/amantadine.html

$$$$
S5508 Dehydroepiandrosterone acetate.cdx
csChFnd80/07302014132D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6368    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4228    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7061    2.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0535    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8678    3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208    4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4336    6.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  1  1  0  0  0
 12 27  1  6  0  0  0
M  END
>  <Mol_ID> (2,156)
3819

>  <Formula> (2,156)
C21H30O3

>  <MolWeight> (2,156)
330.4611

>  <Cat> (2,156)
S5508

>  <Name> (2,156)
Dehydroepiandrosterone acetate

>  <Synonyms> (2,156)
DHEA acetate, androstenolone acetate

>  <Target> (2,156)
Others

>  <Form> (2,156)
free base

>  <CAS> (2,156)
853-23-6

>  <URL> (2,156)
http://selleckchem.com/products/dehydroepiandrosterone-acetate.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
   11.4375    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8624    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6499    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0748    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,157)
3826

>  <Formula> (2,157)
C23H24Cl2FN3O3

>  <MolWeight> (2,157)
480.3593632

>  <Cat> (2,157)
S8726

>  <Name> (2,157)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (2,157)
N/A

>  <Target> (2,157)
VEGFR

>  <Form> (2,157)
dihydrochloride 

>  <CAS> (2,157)
1360460-82-7

>  <URL> (2,157)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
DCC-2618.cdx
csChFnd80/07302014132D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.8205    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0329    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,158)
3827

>  <Formula> (2,158)
C26H21F2N5O3

>  <MolWeight> (2,158)
489.4734464

>  <Cat> (2,158)
S8721

>  <Name> (2,158)
DCC-2618

>  <Synonyms> (2,158)
N/A

>  <Target> (2,158)
c-Kit

>  <CAS> (2,158)
 1225278-16-9

>  <URL> (2,158)
http://selleckchem.com/products/dcc-2618.html

$$$$
S3772 5-Hydroxymethylfurfural.cdx
csChFnd80/07302014132D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3245    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    1.3888    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
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,159)
3831

>  <Formula> (2,159)
C6H6O3

>  <MolWeight> (2,159)
126.11004

>  <Cat> (2,159)
S3772

>  <Name> (2,159)
5-Hydroxymethylfurfural

>  <Synonyms> (2,159)
N/A

>  <Target> (2,159)
Others

>  <Form> (2,159)
free base

>  <CAS> (2,159)
67-47-0

>  <URL> (2,159)
http://selleckchem.com/products/5-hydroxymethylfurfural.html

$$$$
S3972 Lobeline  hydrochloride.cdx
csChFnd80/07302014132D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.4862    3.4827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9008    3.4827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    5.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,160)
3834

>  <Formula> (2,160)
C22H28ClNO2

>  <MolWeight> (2,160)
373.91622

>  <Cat> (2,160)
S3972

>  <Name> (2,160)
Lobeline hydrochloride

>  <Synonyms> (2,160)
N/A

>  <Target> (2,160)
AChR,Opioid Receptor

>  <Form> (2,160)
hydrochloride 

>  <CAS> (2,160)
134-63-4

>  <URL> (2,160)
http://selleckchem.com/products/lobeline-hydrochloride.html

$$$$
S4590 Dithranol.cdx
csChFnd80/07302014132D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8038    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7027    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
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,161)
3835

>  <Formula> (2,161)
C14H10O3

>  <MolWeight> (2,161)
226.2274

>  <Cat> (2,161)
S4590

>  <Name> (2,161)
Dithranol

>  <Synonyms> (2,161)
Anthralin; cignoline; 1,8,9-trihydroxyanthracene

>  <Target> (2,161)
Others

>  <Form> (2,161)
free base

>  <CAS> (2,161)
1143-38-0

>  <URL> (2,161)
http://selleckchem.com/products/dithranol.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/07302014132D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    6.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    8.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    8.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    8.9330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2041    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251    0.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4741    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    6.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    8.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900    8.9827    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  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 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  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
  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 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  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 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,162)
3836

>  <Formula> (2,162)
C16H16N3NaO7S2

>  <MolWeight> (2,162)
449.43391

>  <Cat> (2,162)
S4833

>  <Name> (2,162)
Cefoxitin sodium

>  <Synonyms> (2,162)
N/A

>  <Target> (2,162)
Anti-infection

>  <Form> (2,162)
sodium salt

>  <CAS> (2,162)
33564-30-6

>  <URL> (2,162)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S4845 Rabeprazole.cdx
csChFnd80/07302014132D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4344    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    3.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    2.4337    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.6923    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2626    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498    3.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3781    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0685    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4734    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1698    6.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5687    6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,163)
3837

>  <Formula> (2,163)
C18H21N3O3S

>  <MolWeight> (2,163)
359.44264

>  <Cat> (2,163)
S4845

>  <Name> (2,163)
Rabeprazole

>  <Synonyms> (2,163)
N/A

>  <Target> (2,163)
Proton Pump

>  <Form> (2,163)
free base

>  <CAS> (2,163)
117976-89-3

>  <URL> (2,163)
http://selleckchem.com/products/rabeprazole.html

$$$$
S4846 Meropenem Trihydrate.cdx
csChFnd80/07302014132D

 31 30  0  0  0  0  0  0  0  0999 V2000
   11.7775    2.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7757    4.1517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1096    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    2.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758    4.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1067    4.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9310    3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5442    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3891    1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758    4.1475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5374    5.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3310    3.4564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8965    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752    2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    5.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4631    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7761    3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5061    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6358    1.9962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8497    0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0351    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6949    3.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7745    0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0941    3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9554    4.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737    5.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546    5.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   15.0862    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  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  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6  7  1  0  0  0  0
  7 12  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
 10 16  1  1  0  0  0
 17 12  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  1  0  0  0
 20 21  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
  5 27  1  1  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (2,164)
3838

>  <Formula> (2,164)
C17H31N3O8S

>  <MolWeight> (2,164)
437.50834

>  <Cat> (2,164)
S4846

>  <Name> (2,164)
Meropenem Trihydrate

>  <Synonyms> (2,164)
N/A

>  <Target> (2,164)
Anti-infection

>  <Form> (2,164)
trihydrate 

>  <CAS> (2,164)
119478-56-7

>  <URL> (2,164)
http://selleckchem.com/products/meropenem-trihydrate.html

$$$$
S4850 Flucloxacillin sodium.cdx
csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.8576    5.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    5.5683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4455    5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    3.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5855    6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    6.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    2.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3306    5.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592    3.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    7.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459    7.2388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1549    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    4.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    4.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    6.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    4.6613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    5.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288    2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    7.2872    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
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  8 14  1  0  0  0  0
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 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,165)
3839

>  <Formula> (2,165)
C19H16ClFN3NaO5S

>  <MolWeight> (2,165)
475.8536132

>  <Cat> (2,165)
S4850

>  <Name> (2,165)
Flucloxacillin sodium

>  <Synonyms> (2,165)
floxacillin sodium

>  <Target> (2,165)
Anti-infection

>  <Form> (2,165)
sodium salt 

>  <CAS> (2,165)
1847-24-1

>  <URL> (2,165)
http://selleckchem.com/products/flucloxacillin-sodium.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/07302014132D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4246    4.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,166)
3840

>  <Formula> (2,166)
C20H27NaO5S

>  <MolWeight> (2,166)
402.48015

>  <Cat> (2,166)
S4853

>  <Name> (2,166)
Ecabet sodium

>  <Synonyms> (2,166)
TA-2711, TA-2711E

>  <Target> (2,166)
Others

>  <Form> (2,166)
sodium salt 

>  <CAS> (2,166)
86408-72-2

>  <URL> (2,166)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S4865 Cefetamet pivoxil hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,167)
3841

>  <Formula> (2,167)
C20H26ClN5O7S2

>  <MolWeight> (2,167)
548.03274

>  <Cat> (2,167)
S4865

>  <Name> (2,167)
Cefetamet pivoxil hydrochloride

>  <Synonyms> (2,167)
N/A

>  <Target> (2,167)
Anti-infection

>  <Form> (2,167)
hydrochloride 

>  <CAS> (2,167)
111696-23-2

>  <URL> (2,167)
http://selleckchem.com/products/cefetamet-pivoxil-hydrochloride.html

$$$$
S4996 AN-2690.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,168)
3845

>  <Formula> (2,168)
C7H6BFO2

>  <MolWeight> (2,168)
151.9307432

>  <Cat> (2,168)
S4996

>  <Name> (2,168)
Tavaborole (AN-2690)

>  <Synonyms> (2,168)
N/A

>  <Target> (2,168)
Anti-infection

>  <Form> (2,168)
free base

>  <CAS> (2,168)
174671-46-6

>  <URL> (2,168)
http://selleckchem.com/products/tavaborole-an-2690.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,169)
3846

>  <Formula> (2,169)
C24H24F3N5O5S3

>  <MolWeight> (2,169)
615.6680696

>  <Cat> (2,169)
S5069

>  <Name> (2,169)
Dabrafenib Mesylate

>  <Synonyms> (2,169)
GSK2118436 Mesylate

>  <Target> (2,169)
Raf

>  <Form> (2,169)
mesylate

>  <CAS> (2,169)
1195768-06-9

>  <URL> (2,169)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5071 Duloxetine.cdx
csChFnd80/07302014132D

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 18 12  1  0  0  0  0
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 17 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,170)
3847

>  <Formula> (2,170)
C18H19NOS

>  <MolWeight> (2,170)
297.41456

>  <Cat> (2,170)
S5071

>  <Name> (2,170)
Duloxetine

>  <Synonyms> (2,170)
LY-248686

>  <Target> (2,170)
5-HT Receptor

>  <Form> (2,170)
free base

>  <CAS> (2,170)
116539-59-4

>  <URL> (2,170)
http://selleckchem.com/products/duloxetine.html

$$$$
S5087 Tianeptine.cdx
csChFnd80/07302014132D

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.0018    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5770    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1521    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0018    4.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2143    2.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3037    4.5616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 24 25  1  0  0  0  0
 16 25  2  0  0  0  0
 17 22  2  0  0  0  0
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 23 27  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
 11 28  2  0  0  0  0
 11 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,171)
3848

>  <Formula> (2,171)
C21H25ClN2O4S

>  <MolWeight> (2,171)
436.9522

>  <Cat> (2,171)
S5087

>  <Name> (2,171)
Tianeptine

>  <Synonyms> (2,171)
S-1574, JNJ-39823277, TPI-1062

>  <Target> (2,171)
Opioid Receptor

>  <Form> (2,171)
free base

>  <CAS> (2,171)
72797-41-2

>  <URL> (2,171)
http://selleckchem.com/products/tianeptine.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/07302014132D

 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
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  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
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  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
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 13 14  2  0  0  0  0
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 14 15  1  0  0  0  0
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 21 22  2  0  0  0  0
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M  END
>  <Mol_ID> (2,172)
3853

>  <Formula> (2,172)
C14H10F3NO5

>  <MolWeight> (2,172)
329.2281096

>  <Cat> (2,172)
S5325

>  <Name> (2,172)
Nitisinone

>  <Synonyms> (2,172)
N/A

>  <Target> (2,172)
Others

>  <Form> (2,172)
free base

>  <CAS> (2,172)
104206-65-7

>  <URL> (2,172)
http://selleckchem.com/products/nitisinone.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/07302014132D

 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
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    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
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    1.9661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  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> (2,173)
3854

>  <Formula> (2,173)
C17H12N2O2

>  <MolWeight> (2,173)
276.28938

>  <Cat> (2,173)
S5327

>  <Name> (2,173)
Meisoindigo

>  <Synonyms> (2,173)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (2,173)
Others

>  <Form> (2,173)
free base

>  <CAS> (2,173)
97207-47-1

>  <URL> (2,173)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5154 Tetrahydropiperine.cdx
csChFnd80/07302014132D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 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
    0.8229    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 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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  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 17  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> (2,174)
3858

>  <Formula> (2,174)
C17H23NO3

>  <MolWeight> (2,174)
289.36942

>  <Cat> (2,174)
S5154

>  <Name> (2,174)
Tetrahydropiperine

>  <Synonyms> (2,174)
Cosmoperine

>  <Target> (2,174)
Others

>  <Form> (2,174)
free base

>  <CAS> (2,174)
23434-88-0

>  <URL> (2,174)
http://selleckchem.com/products/tetrahydropiperine.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/07302014132D

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    6.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    8.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    8.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    7.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   10.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956   11.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   12.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855   10.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378   10.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424   11.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525   12.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0002   11.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362   11.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689    4.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565    4.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565    5.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0440    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,175)
3863

>  <Formula> (2,175)
C33H39N5O7S

>  <MolWeight> (2,175)
649.75706

>  <Cat> (2,175)
S5234

>  <Name> (2,175)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (2,175)
Intedanib, BIBF 1120

>  <Target> (2,175)
VEGFR,FGFR,PDGFR

>  <Form> (2,175)
ethanesulfonate 

>  <CAS> (2,175)
656247-18-6

>  <URL> (2,175)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/07302014132D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    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
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   12.0414    9.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    4.7668    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    7.1882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1715    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1673    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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 14 15  1  0  0  0  0
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  7 20  1  0  0  0  0
 23 24  1  0  0  0  0
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 23 31  1  0  0  0  0
 26 31  2  0  0  0  0
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 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> (2,176)
3865

>  <Formula> (2,176)
C29H31FN4O7

>  <MolWeight> (2,176)
566.5774432

>  <Cat> (2,176)
S5242

>  <Name> (2,176)
Cediranib Maleate

>  <Synonyms> (2,176)
AZD-2171 maleate

>  <Target> (2,176)
VEGFR

>  <Form> (2,176)
maleate

>  <CAS> (2,176)
 857036-77-2

>  <URL> (2,176)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5258 Revefenacin.cdx
csChFnd80/07302014132D

 44 48  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8002    0.0000 N   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
    8.4871    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3989    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0362    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8237    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4610    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  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
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  5 10  2  0  0  0  0
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  5 11  1  0  0  0  0
  2  6  1  0  0  0  0
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 29 30  2  0  0  0  0
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 28 33  2  0  0  0  0
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 42 44  2  0  0  0  0
 39 42  1  0  0  0  0
 35 36  1  0  0  0  0
 31 35  1  0  0  0  0
 25 27  1  0  0  0  0
 24 25  1  0  0  0  0
 17 23  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,177)
3867

>  <Formula> (2,177)
C35H43N5O4

>  <MolWeight> (2,177)
597.74702

>  <Cat> (2,177)
S5258

>  <Name> (2,177)
Revefenacin

>  <Synonyms> (2,177)
TD-4208, GSK-1160724

>  <Target> (2,177)
AChR

>  <CAS> (2,177)
864750-70-9

>  <URL> (2,177)
http://selleckchem.com/products/revefenacin.html

$$$$
S5266 Stiripentol.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,178)
3868

>  <Formula> (2,178)
C14H18O3

>  <MolWeight> (2,178)
234.29092

>  <Cat> (2,178)
S5266

>  <Name> (2,178)
Stiripentol

>  <Synonyms> (2,178)
BCX2600

>  <Target> (2,178)
Others

>  <CAS> (2,178)
49763-96-4

>  <URL> (2,178)
http://selleckchem.com/products/stiripentol.html

$$$$
S5319 AWD 131-138.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,179)
3870

>  <Formula> (2,179)
C13H14ClN3O2

>  <MolWeight> (2,179)
279.72216

>  <Cat> (2,179)
S5319

>  <Name> (2,179)
AWD 131-138

>  <Synonyms> (2,179)
Imepitoin, ELB-138

>  <Target> (2,179)
Others

>  <Form> (2,179)
free base

>  <CAS> (2,179)
188116-07-6

>  <URL> (2,179)
http://selleckchem.com/products/awd-131-138.html

$$$$
S5350 Cefpodoxime proxetil.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,180)
3871

>  <Formula> (2,180)
C21H27N5O9S2

>  <MolWeight> (2,180)
557.59718

>  <Cat> (2,180)
S5350

>  <Name> (2,180)
Cefpodoxime proxetil

>  <Synonyms> (2,180)
N/A

>  <Target> (2,180)
Anti-infection

>  <Form> (2,180)
free base

>  <CAS> (2,180)
87239-81-4

>  <URL> (2,180)
http://selleckchem.com/products/cefpodoxime-proxetil.html

$$$$
S5355 Piperaquine phosphate.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,181)
3872

>  <Formula> (2,181)
C29H35Cl2N6O4P

>  <MolWeight> (2,181)
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>  <Cat> (2,181)
S5355

>  <Name> (2,181)
Piperaquine phosphate

>  <Synonyms> (2,181)
N/A

>  <Target> (2,181)
Anti-infection

>  <Form> (2,181)
phosphate 

>  <CAS> (2,181)
85547-56-4

>  <URL> (2,181)
http://selleckchem.com/products/piperaquine-phosphate.html

$$$$
S5359 Butoconazole.cdx
csChFnd80/07302014132D

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    6.2085    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    0.0000    0.0000 N   0  0  0  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
    9.6995    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 15 21  1  0  0  0  0
 17 18  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  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,182)
3873

>  <Formula> (2,182)
C19H17Cl3N2S

>  <MolWeight> (2,182)
411.77568

>  <Cat> (2,182)
S5359

>  <Name> (2,182)
Butoconazole

>  <Synonyms> (2,182)
N/A

>  <Target> (2,182)
Anti-infection

>  <Form> (2,182)
free base

>  <CAS> (2,182)
64872-76-0

>  <URL> (2,182)
http://selleckchem.com/products/butoconazole.html

$$$$
S5363 Pikamilone.cdx
csChFnd80/07302014132D

 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
    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    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    2.1000    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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 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
   10.9119    2.8000    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,183)
3875

>  <Formula> (2,183)
C10H12N2O3

>  <MolWeight> (2,183)
208.21388

>  <Cat> (2,183)
S5363

>  <Name> (2,183)
Pikamilone

>  <Synonyms> (2,183)
N/A

>  <Target> (2,183)
Others

>  <Form> (2,183)
free base

>  <CAS> (2,183)
34562-97-5

>  <URL> (2,183)
http://selleckchem.com/products/pikamilone.html

$$$$
S5368 Lactitol.cdx
csChFnd80/07302014132D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8560    3.5102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0684    4.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    2.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0684    5.6108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6378    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0689    1.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    6.3096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8538    6.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.1056    0.0000 C   0  0  1  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
    3.6378    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    5.6113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2787    7.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    5.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    7.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    1.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    4.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    5.6125    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
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  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  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,184)
3879

>  <Formula> (2,184)
C12H24O11

>  <MolWeight> (2,184)
344.31236

>  <Cat> (2,184)
S5368

>  <Name> (2,184)
Lactitol

>  <Synonyms> (2,184)
N/A

>  <Target> (2,184)
Others

>  <Form> (2,184)
free base

>  <CAS> (2,184)
 585-86-4

>  <URL> (2,184)
http://selleckchem.com/products/lactitol.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/07302014132D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.2592    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.9406    3.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0975    3.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,185)
3890

>  <Formula> (2,185)
C9H12N2Na3O15P3

>  <MolWeight> (2,185)
550.086573

>  <Cat> (2,185)
S5384

>  <Name> (2,185)
UTP, Trisodium Salt

>  <Synonyms> (2,185)
N/A

>  <Target> (2,185)
DNA/RNA Synthesis

>  <Form> (2,185)
Trisodium salt

>  <CAS> (2,185)
19817-92-6 

>  <URL> (2,185)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
Tegaserod maleate.cdx
csChFnd80/07302014132D

 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
   13.0450    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
  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
 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
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,186)
3892

>  <Formula> (2,186)
C20H27N5O5

>  <MolWeight> (2,186)
417.45888

>  <Cat> (2,186)
S5401

>  <Name> (2,186)
Tegaserod Maleate

>  <Synonyms> (2,186)
N/A

>  <Target> (2,186)
5-HT Receptor

>  <Form> (2,186)
maleate

>  <CAS> (2,186)
189188-57-6

>  <URL> (2,186)
http://selleckchem.com/products/tegaserod-maleate.html

$$$$
S5410 Chloramphenicol sodium succinate.cdx
csChFnd80/07302014132D

 28 27  0  0  0  0  0  0  0  0999 V2000
    7.2579    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0455    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2579    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1077    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    2.0478    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5325    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5325    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1493    4.9559    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,187)
3896

>  <Formula> (2,187)
C15H15Cl2N2NaO8

>  <MolWeight> (2,187)
445.18397

>  <Cat> (2,187)
S5410

>  <Name> (2,187)
Chloramphenicol sodium succinate

>  <Synonyms> (2,187)
N/A

>  <Target> (2,187)
Anti-infection

>  <Form> (2,187)
sodium salt

>  <CAS> (2,187)
982-57-0

>  <URL> (2,187)
http://selleckchem.com/products/chloramphenicol-sodium-succinate.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/07302014132D

  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> (2,188)
3902

>  <Formula> (2,188)
C3H3BrO3

>  <MolWeight> (2,188)
166.95812

>  <Cat> (2,188)
S5426

>  <Name> (2,188)
Bromopyruvic acid

>  <Synonyms> (2,188)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (2,188)
Others

>  <Form> (2,188)
free base

>  <CAS> (2,188)
1113-59-3

>  <URL> (2,188)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/07302014132D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,189)
3906

>  <Formula> (2,189)
C15H25NO3

>  <MolWeight> (2,189)
267.3639

>  <Cat> (2,189)
S5430

>  <Name> (2,189)
Metoprolol

>  <Synonyms> (2,189)
N/A

>  <Target> (2,189)
Adrenergic Receptor

>  <Form> (2,189)
free base

>  <CAS> (2,189)
51384-51-1

>  <URL> (2,189)
http://selleckchem.com/products/metoprolol.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/07302014132D

 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> (2,190)
3911

>  <Formula> (2,190)
C23H36Cl3N3O3

>  <MolWeight> (2,190)
508.90924

>  <Cat> (2,190)
S5435

>  <Name> (2,190)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (2,190)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (2,190)
Others

>  <Form> (2,190)
dihydrochloride, dihydrate

>  <CAS> (2,190)
6151-30-0

>  <URL> (2,190)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/07302014132D

 30 33  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
    8.4870    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
    8.4870    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
    8.4870    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
   10.9119    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
    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
    9.9906    8.3694    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
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    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  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
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  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
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,191)
3915

>  <Formula> (2,191)
C20H19NO8S

>  <MolWeight> (2,191)
433.43176

>  <Cat> (2,191)
S5440

>  <Name> (2,191)
Berberine Sulfate

>  <Synonyms> (2,191)
Umbellatine Sulfate

>  <Target> (2,191)
Anti-infection

>  <Form> (2,191)
sulfate 

>  <CAS> (2,191)
633-66-9

>  <URL> (2,191)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/07302014132D

 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
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 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,192)
3919

>  <Formula> (2,192)
C11H12O4

>  <MolWeight> (2,192)
208.21058

>  <Cat> (2,192)
S5451

>  <Name> (2,192)
Ferulic acid methyl ester

>  <Synonyms> (2,192)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (2,192)
Immunology & Inflammation related

>  <Form> (2,192)
free base

>  <CAS> (2,192)
149567

>  <URL> (2,192)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/07302014132D

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 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (2,193)
3926

>  <Formula> (2,193)
C29H36O15

>  <MolWeight> (2,193)
624.58714

>  <Cat> (2,193)
S5458

>  <Name> (2,193)
Verbascoside

>  <Synonyms> (2,193)
Acteoside, Kusaginin

>  <Target> (2,193)
Immunology & Inflammation related

>  <Form> (2,193)
free base

>  <CAS> (2,193)
61276-17-3

>  <URL> (2,193)
http://selleckchem.com/products/verbascoside.html

$$$$
S5473 Pivmecillinam hydrochloride.cdx
csChFnd80/07302014132D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.1010    2.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010    4.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4329    2.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7179    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    4.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4329    4.6720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8065    1.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,194)
3939

>  <Formula> (2,194)
C21H34ClN3O5S

>  <MolWeight> (2,194)
476.02976

>  <Cat> (2,194)
S5473

>  <Name> (2,194)
Pivmecillinam hydrochloride

>  <Synonyms> (2,194)
N/A

>  <Target> (2,194)
Anti-infection

>  <Form> (2,194)
hydrochloride 

>  <CAS> (2,194)
32887-03-9

>  <URL> (2,194)
http://selleckchem.com/products/pivmecillinam-hydrochloride.html

$$$$
S5480 Clidinium Bromide.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,195)
3940

>  <Formula> (2,195)
C22H26BrNO3

>  <MolWeight> (2,195)
432.35074

>  <Cat> (2,195)
S5480

>  <Name> (2,195)
Clidinium Bromide

>  <Synonyms> (2,195)
N/A

>  <Target> (2,195)
AChR

>  <Form> (2,195)
bromide 

>  <CAS> (2,195)
3485-62-9

>  <URL> (2,195)
http://selleckchem.com/products/clidinium-bromide.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/07302014132D

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  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,196)
3941

>  <Formula> (2,196)
C18H23ClN2

>  <MolWeight> (2,196)
302.84162

>  <Cat> (2,196)
S5485

>  <Name> (2,196)
Desipramine Hydrochloride

>  <Synonyms> (2,196)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (2,196)
5-HT Receptor

>  <Form> (2,196)
hydrochloride 

>  <CAS> (2,196)
 58-28-6

>  <URL> (2,196)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/07302014132D

 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
    1.2171    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328    7.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.8068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9614    6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.9102    0.0000 H   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
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  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> (2,197)
3942

>  <Formula> (2,197)
C22H29FO4

>  <MolWeight> (2,197)
376.4616632

>  <Cat> (2,197)
S5486

>  <Name> (2,197)
Fluorometholone

>  <Synonyms> (2,197)
Oxylone

>  <Target> (2,197)
Glucocorticoid Receptor

>  <Form> (2,197)
free base

>  <CAS> (2,197)
426-13-1

>  <URL> (2,197)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5506 Vortioxetine.cdx
csChFnd80/07302014132D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,198)
3944

>  <Formula> (2,198)
C18H22N2S

>  <MolWeight> (2,198)
298.44568

>  <Cat> (2,198)
S5506

>  <Name> (2,198)
Vortioxetine

>  <Synonyms> (2,198)
N/A

>  <Target> (2,198)
5-HT Receptor

>  <Form> (2,198)
free base

>  <CAS> (2,198)
508233-74-7

>  <URL> (2,198)
http://selleckchem.com/products/vortioxetine.html

$$$$
S5514 Lanthanum(III) chloride heptahydrate.cdx
csChFnd80/07302014132D

 11  3  0  0  0  0  0  0  0  0999 V2000
    9.0543    1.4000    0.0000 La  0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    2.0905    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2412    2.0650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   10.3258    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
M  END
>  <Mol_ID> (2,199)
3948

>  <Formula> (2,199)
Cl3H14LaO7

>  <MolWeight> (2,199)
371.37146

>  <Cat> (2,199)
S5514

>  <Name> (2,199)
Lanthanum(III) chloride heptahydrate

>  <Synonyms> (2,199)
N/A

>  <Target> (2,199)
Calcium Channel

>  <Form> (2,199)
salt

>  <CAS> (2,199)
10025-84-0

>  <URL> (2,199)
http://selleckchem.com/products/lanthanum-iii-chloride-heptahydrate.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/07302014132D

 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> (2,200)
3955

>  <Formula> (2,200)
C10H30Cl4N4

>  <MolWeight> (2,200)
348.184

>  <Cat> (2,200)
S5524

>  <Name> (2,200)
Spermine Tetrahydrochloride

>  <Synonyms> (2,200)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (2,200)
Others

>  <Form> (2,200)
tetrahydrochloride 

>  <CAS> (2,200)
306-67-2

>  <URL> (2,200)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/07302014132D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5576    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1949    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4073    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8322    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2613    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,201)
3957

>  <Formula> (2,201)
C25H37NO4

>  <MolWeight> (2,201)
415.56558

>  <Cat> (2,201)
S5527

>  <Name> (2,201)
Salmeterol

>  <Synonyms> (2,201)
Astmerole, GR-33343X, SN408D

>  <Target> (2,201)
Adrenergic Receptor

>  <Form> (2,201)
free base

>  <CAS> (2,201)
89365-50-4

>  <URL> (2,201)
http://selleckchem.com/products/salmeterol.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/07302014132D

 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
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M  END
>  <Mol_ID> (2,202)
3962

>  <Formula> (2,202)
C17H20N2O2

>  <MolWeight> (2,202)
284.3529

>  <Cat> (2,202)
S5538

>  <Name> (2,202)
Tropisetron

>  <Synonyms> (2,202)
ICS 205-930

>  <Target> (2,202)
5-HT Receptor,AChR

>  <Form> (2,202)
free base

>  <CAS> (2,202)
89565-68-4

>  <URL> (2,202)
http://selleckchem.com/products/tropisetron.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/07302014132D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.0204    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6713    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 31  1  0  0  0  0
 21 32  2  0  0  0  0
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 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,203)
3970

>  <Formula> (2,203)
C24H26N4O5S

>  <MolWeight> (2,203)
482.55204

>  <Cat> (2,203)
S5552

>  <Name> (2,203)
Amenamevir

>  <Synonyms> (2,203)
ASP2151

>  <Form> (2,203)
free base

>  <CAS> (2,203)
841301-32-4

>  <URL> (2,203)
http://selleckchem.com/products/amenamevir.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/07302014132D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8468    3.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8468    4.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6302    5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    2.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    7.6873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  2  0  0  0  0
  4 10  1  6  0  0  0
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  5 11  1  1  0  0  0
 22 25  1  0  0  0  0
  2  3  1  0  0  0  0
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 11 12  2  0  0  0  0
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  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  3  7  1  1  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
 14 18  1  0  0  0  0
  1  8  1  1  0  0  0
  8 28  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2  9  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,204)
3978

>  <Formula> (2,204)
C24H35ClO9

>  <MolWeight> (2,204)
502.9823

>  <Cat> (2,204)
S5566

>  <Name> (2,204)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (2,204)
N/A

>  <Target> (2,204)
SGLT

>  <Form> (2,204)
monohydrate

>  <CAS> (2,204)
960404-48-2

>  <URL> (2,204)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/07302014132D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (2,205)
3991

>  <Formula> (2,205)
C9H14ClN3O5

>  <MolWeight> (2,205)
279.67756

>  <Cat> (2,205)
S5582

>  <Name> (2,205)
Cytarabine hydrochloride

>  <Synonyms> (2,205)
N/A

>  <Target> (2,205)
DNA/RNA Synthesis

>  <Form> (2,205)
hydrochloride 

>  <CAS> (2,205)
69-74-9

>  <URL> (2,205)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5588 Creatine.cdx
csChFnd80/07302014132D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,206)
3997

>  <Formula> (2,206)
C4H9N3O2

>  <MolWeight> (2,206)
131.13316

>  <Cat> (2,206)
S5588

>  <Name> (2,206)
Creatine

>  <Synonyms> (2,206)
Methylguanidoacetic acid

>  <Target> (2,206)
Others

>  <Form> (2,206)
free base

>  <CAS> (2,206)
57-00-1

>  <URL> (2,206)
http://selleckchem.com/products/creatine.html

$$$$
S5631 L-Alanine.cdx
csChFnd80/07302014132D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2138    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275    2.0998    0.0000 C   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
    1.2138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (2,207)
4010

>  <Formula> (2,207)
C3H7NO2

>  <MolWeight> (2,207)
89.09318

>  <Cat> (2,207)
S5631

>  <Name> (2,207)
L-Alanine

>  <Synonyms> (2,207)
N/A

>  <Target> (2,207)
Others

>  <Form> (2,207)
free base

>  <CAS> (2,207)
 56-41-7

>  <URL> (2,207)
http://selleckchem.com/products/l-alanine.html

$$$$
S5634 L-arginine.cdx
csChFnd80/07302014132D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0633    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.0998    0.0000 C   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
    1.2152    3.4998    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
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
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  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,208)
4013

>  <Formula> (2,208)
C6H14N4O2

>  <MolWeight> (2,208)
174.20096

>  <Cat> (2,208)
S5634

>  <Name> (2,208)
L-arginine

>  <Synonyms> (2,208)
N/A

>  <Target> (2,208)
Others

>  <Form> (2,208)
free base

>  <CAS> (2,208)
74-79-3

>  <URL> (2,208)
http://selleckchem.com/products/l-arginine.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/07302014132D

  7  6  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
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  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 S   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
    4.8497    1.4000    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
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  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,209)
4014

>  <Formula> (2,209)
C3H7NO2S

>  <MolWeight> (2,209)
121.15818

>  <Cat> (2,209)
S5635

>  <Name> (2,209)
L-cysteine

>  <Synonyms> (2,209)
N/A

>  <Target> (2,209)
Others

>  <Form> (2,209)
free base

>  <CAS> (2,209)
 52-90-4

>  <URL> (2,209)
http://selleckchem.com/products/l-cysteine.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/07302014132D

 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
   13.3536    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0457    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798    6.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    8.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    7.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    8.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    6.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  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
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 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,210)
4018

>  <Formula> (2,210)
C20H18O6

>  <MolWeight> (2,210)
354.35332

>  <Cat> (2,210)
S3934

>  <Name> (2,210)
Acetyl Resveratrol

>  <Synonyms> (2,210)
N/A

>  <Target> (2,210)
Sirt12

>  <Form> (2,210)
free base

>  <CAS> (2,210)
42206-94-0

>  <URL> (2,210)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/07302014132D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0557    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    4.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    7.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    7.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    4.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  3  8  2  0  0  0  0
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 13 14  1  0  0  0  0
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  6 15  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,211)
4021

>  <Formula> (2,211)
C16H16O3

>  <MolWeight> (2,211)
256.29644

>  <Cat> (2,211)
S3937

>  <Name> (2,211)
Pterostilbene

>  <Synonyms> (2,211)
N/A

>  <Target> (2,211)
autophagy

>  <Form> (2,211)
free base

>  <CAS> (2,211)
537-42-8

>  <URL> (2,211)
http://selleckchem.com/products/.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/07302014132D

 40 43  0  0  0  0  0  0  0  0999 V2000
   12.1246    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7998    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
    0.0000    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9744    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9744    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7619    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9744    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3331    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024    0.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4024    1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4657    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1867    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7948    1.7752    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
   21.3135    4.2145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
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  4 10  1  0  0  0  0
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 25 37  1  0  0  0  0
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 27 28  1  0  0  0  0
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 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,212)
4027

>  <Formula> (2,212)
C28H23ClF3N7O

>  <MolWeight> (2,212)
565.9767296

>  <Cat> (2,212)
S5205

>  <Name> (2,212)
Nilotinib hydrochloride

>  <Synonyms> (2,212)
AMN-107 HCl

>  <Target> (2,212)
Bcr-Abl

>  <Form> (2,212)
hydrochloride 

>  <CAS> (2,212)
923288-95-3

>  <URL> (2,212)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5239 Paroxetine mesylate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,213)
4028

>  <Formula> (2,213)
C20H24FNO6S

>  <MolWeight> (2,213)
425.4710632

>  <Cat> (2,213)
S5239

>  <Name> (2,213)
Paroxetine mesylate

>  <Synonyms> (2,213)
N/A

>  <Target> (2,213)
5-HT Receptor

>  <Form> (2,213)
Mesylate

>  <CAS> (2,213)
217797-14-3

>  <URL> (2,213)
http://selleckchem.com/products/paroxetine-mesylate.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,214)
4029

>  <Formula> (2,214)
C22H23ClN4O7S

>  <MolWeight> (2,214)
522.95862

>  <Cat> (2,214)
S5240

>  <Name> (2,214)
lenvatinib Mesylate

>  <Synonyms> (2,214)
N/A

>  <Target> (2,214)
VEGFR

>  <Form> (2,214)
Mesylate

>  <CAS> (2,214)
 857890-39-2

>  <URL> (2,214)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5326 Dolasetron.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,215)
4035

>  <Formula> (2,215)
C19H20N2O3

>  <MolWeight> (2,215)
324.3737

>  <Cat> (2,215)
S5326

>  <Name> (2,215)
Dolasetron

>  <Synonyms> (2,215)
MDL-73147

>  <Target> (2,215)
5-HT3

>  <Form> (2,215)
free base

>  <CAS> (2,215)
115956-12-2

>  <URL> (2,215)
http://selleckchem.com/products/.html

$$$$
S5357 Safinamide.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,216)
4039

>  <Formula> (2,216)
C17H19FN2O2

>  <MolWeight> (2,216)
302.3433632

>  <Cat> (2,216)
S5357

>  <Name> (2,216)
Safinamide

>  <Synonyms> (2,216)
EMD-1195686, PNU-15774E

>  <Target> (2,216)
MAO

>  <Form> (2,216)
free base

>  <CAS> (2,216)
133865-89-1

>  <URL> (2,216)
http://selleckchem.com/products/safinamide.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,217)
4040

>  <Formula> (2,217)
C15H18N8O5

>  <MolWeight> (2,217)
390.35402

>  <Cat> (2,217)
S5358

>  <Name> (2,217)
Regadenoson

>  <Synonyms> (2,217)
CVT-3146, Lexiscan

>  <Target> (2,217)
Adenosine Receptor

>  <Form> (2,217)
free base

>  <CAS> (2,217)
313348-27-5  

>  <URL> (2,217)
http://selleckchem.com/products/regadenoson.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,218)
4044

>  <Formula> (2,218)
C23H28O8

>  <MolWeight> (2,218)
432.46362

>  <Cat> (2,218)
S5373

>  <Name> (2,218)
Pseudolaric Acid B

>  <Synonyms> (2,218)
N/A

>  <Target> (2,218)
p38

>  <Form> (2,218)
S5369

>  <CAS> (2,218)
82508-31-4 

>  <URL> (2,218)
http://selleckchem.com/products/.html

$$$$
S5388 Betrixaban.cdx
csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.7073    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    4.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    7.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    8.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,219)
4045

>  <Formula> (2,219)
C23H22ClN5O3

>  <MolWeight> (2,219)
451.90548

>  <Cat> (2,219)
S5388

>  <Name> (2,219)
Betrixaban

>  <Synonyms> (2,219)
PRT054021

>  <Target> (2,219)
factor Xa(fXa)

>  <Form> (2,219)
free base

>  <CAS> (2,219)
330942-05-7

>  <URL> (2,219)
http://selleckchem.com/products/.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,220)
4046

>  <Formula> (2,220)
C27H26ClN5O7

>  <MolWeight> (2,220)
567.97764

>  <Cat> (2,220)
S5389

>  <Name> (2,220)
Betrixaban maleate

>  <Synonyms> (2,220)
N/A

>  <Target> (2,220)
factor Xa?(fXa)

>  <Form> (2,220)
maleate

>  <CAS> (2,220)
936539-80-9

>  <URL> (2,220)
http://selleckchem.com/products/.html

$$$$
S5411 Sultamicillin.cdx
csChFnd80/07302014132D

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Sultamicillin

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free base

>  <CAS> (2,221)
76497-13-7

$$$$
S5412 Loxoprofen sodium.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,222)
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Loxoprofen sodium

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>  <Target> (2,222)
Immunology

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sodium salt 

>  <CAS> (2,222)
80382-23-6

>  <URL> (2,222)
http://selleckchem.com/products/.html

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/07302014132D

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4051

>  <Formula> (2,223)
C22H25ClO7

>  <MolWeight> (2,223)
436.8827

>  <Cat> (2,223)
S5413

>  <Name> (2,223)
Ertugliflozin

>  <Synonyms> (2,223)
PF-04971729?

>  <Target> (2,223)
SGLT2

>  <Form> (2,223)
free base

>  <CAS> (2,223)
1210344-57-2

>  <URL> (2,223)
http://selleckchem.com/products/.html

$$$$
ARQ 531.cdx
csChFnd80/07302014132D

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>  <Formula> (2,224)
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>  <MolWeight> (2,224)
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>  <Cat> (2,224)
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>  <Name> (2,224)
ARQ 531

>  <Synonyms> (2,224)
N/A

>  <Target> (2,224)
BTK

>  <Form> (2,224)
free base

>  <CAS> (2,224)
2095393-15-8

>  <URL> (2,224)
http://selleckchem.com/products/.html

$$$$
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M  END
>  <Mol_ID> (2,225)
4053

>  <Formula> (2,225)
C24H24ClFN2O

>  <MolWeight> (2,225)
410.9115632

>  <Cat> (2,225)
S8629

>  <Synonyms> (2,225)
N/A

>  <Target> (2,225)
IDO1

>  <Form> (2,225)
free base

>  <CAS> (2,225)
1923833-60-6

>  <URL> (2,225)
http://selleckchem.com/products/.html

$$$$
S5414 Diflucortolone valerate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,226)
4055

>  <Formula> (2,226)
C27H36F2O5

>  <MolWeight> (2,226)
478.5685464

>  <Cat> (2,226)
S5414

>  <Name> (2,226)
Diflucortolone valerate

>  <Target> (2,226)
Others

>  <Form> (2,226)
free base

>  <CAS> (2,226)
59198-70-8

>  <URL> (2,226)
http://selleckchem.com/products/diflucortolone-valerate.html

$$$$
S5482 Prilocaine hydrochloride.cdx
csChFnd80/07302014132D

 17 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,227)
4057

>  <Formula> (2,227)
C13H21ClN2O

>  <MolWeight> (2,227)
256.77164

>  <Cat> (2,227)
S5482

>  <Name> (2,227)
Prilocaine hydrochloride

>  <Synonyms> (2,227)
N/A

>  <Target> (2,227)
Sodium channel

>  <Form> (2,227)
hydrochloride 

>  <CAS> (2,227)
1786-81-8

>  <URL> (2,227)
http://selleckchem.com/products/.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/07302014132D

 51 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,228)
4058

>  <Formula> (2,228)
C34H48N2O10S

>  <MolWeight> (2,228)
676.81732

>  <Cat> (2,228)
S5493

>  <Name> (2,228)
Atropine sulfate

>  <Synonyms> (2,228)
Sulfatropinol

>  <Target> (2,228)
Muscarinic AChR

>  <Form> (2,228)
sulfate 

>  <CAS> (2,228)
 55-48-1

>  <URL> (2,228)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,229)
4059

>  <Formula> (2,229)
C10H7N3O4S

>  <MolWeight> (2,229)
265.24528

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S5394

>  <Name> (2,229)
 Tizoxanide

>  <Target> (2,229)
HCV Protease

>  <Form> (2,229)
free base

>  <CAS> (2,229)
173903-47-4

>  <URL> (2,229)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5647 Emedastine Difumarate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,230)
4060

>  <Formula> (2,230)
C25H34N4O9

>  <MolWeight> (2,230)
534.55886

>  <Cat> (2,230)
S5647

>  <Name> (2,230)
Emedastine Difumarate

>  <Synonyms> (2,230)
Rapimine, Emedastine fumarate

>  <Target> (2,230)
Histamine Receptor

>  <CAS> (2,230)
87233-62-3

>  <URL> (2,230)
http://selleckchem.com/products/emedastine-difumarate.html

$$$$
S5648 Iguratimod.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,231)
4061

>  <Formula> (2,231)
C17H14N2O6S

>  <MolWeight> (2,231)
374.36786

>  <Cat> (2,231)
S5648

>  <Name> (2,231)
 Iguratimod

>  <Synonyms> (2,231)
T-614

>  <Target> (2,231)
Immunology & Inflammation related

>  <Form> (2,231)
free base

>  <CAS> (2,231)
123663-49-0

>  <URL> (2,231)
http://selleckchem.com/products/iguratimod.html

$$$$
S5651 Dexrazoxane.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,232)
4062

>  <Formula> (2,232)
C11H16N4O4

>  <MolWeight> (2,232)
268.26914

>  <Cat> (2,232)
S5651

>  <Name> (2,232)
Dexrazoxane

>  <Synonyms> (2,232)
ICRF-187

>  <Target> (2,232)
Others

>  <Form> (2,232)
free base

>  <CAS> (2,232)
24584-09-6

>  <URL> (2,232)
http://selleckchem.com/products/dexrazoxane.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/07302014132D

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 24  3  2  0  0  0  0
 11  4  1  0  0  0  0
 25  4  2  0  0  0  0
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 15  5  1  0  0  0  0
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 23  7  1  0  0  0  0
 30  7  2  0  0  0  0
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 31  8  2  0  0  0  0
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 33  9  2  0  0  0  0
 35  9  1  0  0  0  0
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 34 10  1  0  0  0  0
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 54 57  2  0  0  0  0
 55 56  2  0  0  0  0
M  END
>  <Mol_ID> (2,233)
4063

>  <Formula> (2,233)
C44H44CaN2O8S4

>  <MolWeight> (2,233)
897.16676

>  <Cat> (2,233)
S5712

>  <Name> (2,233)
Zofenopril calcium

>  <Form> (2,233)
calcium salt

>  <CAS> (2,233)
81938-43-4 

$$$$
S4653 L-Ornithine hydrochloride.cdx
csChFnd80/07302014132D

 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
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    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
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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> (2,234)
4065

>  <Formula> (2,234)
C5H13ClN2O2

>  <MolWeight> (2,234)
168.62192

>  <Cat> (2,234)
S4653

>  <Name> (2,234)
L-Ornithine hydrochloride

>  <Form> (2,234)
hydrochloride 

>  <CAS> (2,234)
3184-13-2

$$$$
S5494 Salbutamol.cdx
csChFnd80/07302014132D

 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
    2.4171    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    2.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6983    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.9982    0.8833    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
 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> (2,235)
4066

>  <Formula> (2,235)
C13H21NO3

>  <MolWeight> (2,235)
239.31074

>  <Cat> (2,235)
S5494

>  <Name> (2,235)
Salbutamol

>  <Synonyms> (2,235)
Albuterol; AH-3365

>  <Target> (2,235)
¦Â-adrenergic receptor

>  <Form> (2,235)
free base

>  <CAS> (2,235)
18559-94-9

>  <URL> (2,235)
http://selleckchem.com/products/.html

$$$$
S5500 Amodiaquine hydrochloride.cdx
csChFnd80/07302014132D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   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    4.2000    0.0000 C   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
    8.4870    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  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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    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
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   11.2739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2 10  2  0  0  0  0
 11  2  1  0  0  0  0
  2  9  1  0  0  0  0
  5  3  1  0  0  0  0
 16  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  2  0  0  0  0
 12  5  1  0  0  0  0
  6 14  2  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
  9 13  2  0  0  0  0
 21  9  1  0  0  0  0
 10 12  1  0  0  0  0
 15 11  1  0  0  0  0
 19 12  2  0  0  0  0
 13 19  1  0  0  0  0
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 23 15  1  0  0  0  0
 16 18  2  0  0  0  0
 25 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,236)
4067

>  <Formula> (2,236)
C20H24Cl3N3O

>  <MolWeight> (2,236)
428.78306

>  <Cat> (2,236)
S5500

>  <Name> (2,236)
Amodiaquine hydrochloride

>  <Synonyms> (2,236)
N/A

>  <Target> (2,236)
HnMT

>  <Form> (2,236)
dihydrochloride 

>  <CAS> (2,236)
69-44-3

>  <URL> (2,236)
http://selleckchem.com/products/.html

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/07302014132D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.3139    4.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3139    2.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6501    4.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1057    4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    2.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6342    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    4.2054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9187    2.7893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0897    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    4.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    2.0920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8708    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9027    1.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    4.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0094    5.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617    6.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    7.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0736    7.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0667    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4330    9.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    5.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    1.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3 23  1  6  0  0  0
  3 24  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,237)
4068

>  <Formula> (2,237)
C23H32O6

>  <MolWeight> (2,237)
404.49658

>  <Cat> (2,237)
S5501

>  <Name> (2,237)
Hydrocortisone acetate

>  <Synonyms> (2,237)
Hydrocortisone 21-acetate

>  <Target> (2,237)
Glucocorticoid receptor

>  <Form> (2,237)
free base

>  <CAS> (2,237)
18325

>  <URL> (2,237)
http://selleckchem.com/products/.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/07302014132D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.5609    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    2.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    1.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.0586    6.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    4.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,238)
4069

>  <Formula> (2,238)
C9H8ClN5S

>  <MolWeight> (2,238)
253.71132

>  <Cat> (2,238)
S5537

>  <Name> (2,238)
Tizanidine

>  <CAS> (2,238)
51322-75-9

$$$$
S5540 Landiolol hydrochloride.cdx
csChFnd80/07302014132D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.2156    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6397    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156    0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,239)
4070

>  <Formula> (2,239)
C25H40ClN3O8

>  <MolWeight> (2,239)
546.0534

>  <Cat> (2,239)
S5540

>  <Name> (2,239)
Landiolol hydrochloride

>  <Synonyms> (2,239)
N/A

>  <Target> (2,239)
others

>  <Form> (2,239)
hydrochloride 

>  <CAS> (2,239)
144481-98-1

>  <URL> (2,239)
http://selleckchem.com/products/.html

$$$$
S5620 NSI-189.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,240)
4074

>  <Formula> (2,240)
C22H30N4O

>  <MolWeight> (2,240)
366.4998

>  <Cat> (2,240)
S5620

>  <Name> (2,240)
NSI-189

>  <Form> (2,240)
free base

>  <CAS> (2,240)
1270138-40-3

$$$$
S5621 Cilastatin.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,241)
4075

>  <Formula> (2,241)
C16H26N2O5S

>  <MolWeight> (2,241)
358.45304

>  <Cat> (2,241)
S5621

>  <Name> (2,241)
Cilastatin

>  <Form> (2,241)
free base

>  <CAS> (2,241)
82009-34-5

$$$$
S5623 Bedaquiline.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,242)
4077

>  <Formula> (2,242)
C32H31BrN2O2

>  <MolWeight> (2,242)
555.50474

>  <Cat> (2,242)
S5623

>  <Name> (2,242)
Bedaquiline

>  <Synonyms> (2,242)
TMC207; R207910

>  <Target> (2,242)
tuberculosis

>  <Form> (2,242)
free base

>  <CAS> (2,242)
843663-66-1

>  <URL> (2,242)
http://selleckchem.com/products/.html

$$$$
S5626 Benzalkonium chloride.cdx
csChFnd80/07302014132D

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2-7
M  END
>  <Mol_ID> (2,243)
4078

>  <Formula> (2,243)
C15H26ClNR

>  <MolWeight> (2,243)
255.82664

>  <Cat> (2,243)
S5626

>  <Name> (2,243)
Benzalkonium chloride

>  <Synonyms> (2,243)
N/A

>  <Target> (2,243)
Immunology & Inflammation related

>  <Form> (2,243)
free base

>  <CAS> (2,243)
63449-41-2

>  <URL> (2,243)
http://selleckchem.com/products/.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,244)
4080

>  <Formula> (2,244)
C30H34N8O3

>  <MolWeight> (2,244)
554.64276

>  <Cat> (2,244)
S8724

>  <Name> (2,244)
Lazertinib (YH25448,GNS-1480)

>  <Form> (2,244)
free base

>  <CAS> (2,244)
1903008-80-9

$$$$
S4698 Vitamin K1.cdx
csChFnd80/07302014132D

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    0.0093    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,245)
4082

>  <Formula> (2,245)
C31H46O2

>  <MolWeight> (2,245)
450.69574

>  <Cat> (2,245)
S4698

>  <Name> (2,245)
Vitamin K1

>  <Synonyms> (2,245)
N/A

>  <Target> (2,245)
Osteocalcin

>  <CAS> (2,245)
84-80-0

>  <URL> (2,245)
http://selleckchem.com/products/.html

$$$$
S4933 Lithium carbonate.cdx
csChFnd80/07302014132D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,246)
4083

>  <Formula> (2,246)
CHLi2O3

>  <MolWeight> (2,246)
74.89884

>  <Cat> (2,246)
S4933

>  <Name> (2,246)
Lithium carbonate

>  <Synonyms> (2,246)
Lithobid

>  <Target> (2,246)
Others

>  <CAS> (2,246)
554-13-2

>  <URL> (2,246)
http://selleckchem.com/products/.html

$$$$
S5065 Ganciclovir sodium.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,247)
4085

>  <Formula> (2,247)
C9H12N5NaO4

>  <MolWeight> (2,247)
277.21245

>  <Cat> (2,247)
S5065

>  <Name> (2,247)
Ganciclovir sodium

>  <Synonyms> (2,247)
N/A

>  <Target> (2,247)
others

>  <CAS> (2,247)
107910-75-8

>  <URL> (2,247)
http://selleckchem.com/products/.html

$$$$
S5255 Nicardipine.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,248)
4086

>  <Formula> (2,248)
C26H29N3O6

>  <MolWeight> (2,248)
479.52496

>  <Cat> (2,248)
S5255

>  <Name> (2,248)
Nicardipine

>  <Synonyms> (2,248)
YC-93

>  <Target> (2,248)
Others

>  <CAS> (2,248)
55985-32-5

>  <URL> (2,248)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,249)
4088

>  <Formula> (2,249)
C45H70N12O14S2

>  <MolWeight> (2,249)
1067.2393

>  <Cat> (2,249)
P1029

>  <Name> (2,249)
Oxytocin (Syntocinon)

>  <Form> (2,249)
Free Base

>  <CAS> (2,249)
50-56-6

>  <URL> (2,249)
http://www.selleckchem.com/peptide/Oxytocin-Acetate(Syntocinon).html

$$$$

csChFnd80/07302014132D

 55 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,250)
4089

>  <Formula> (2,250)
C42H50N8O5

>  <MolWeight> (2,250)
746.897

>  <Cat> (2,250)
P1049

>  <Name> (2,250)
GHRP-2

>  <Form> (2,250)
Free Base

>  <CAS> (2,250)
158861-67-7

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,251)
4090

>  <Formula> (2,251)
C98H138N24O33

>  <MolWeight> (2,251)
2180.28532

>  <Cat> (2,251)
P1004

>  <Name> (2,251)
Bivalirudin Trifluoroacetate

>  <Form> (2,251)
Trifluoroacetat

>  <CAS> (2,251)
128270-60-0

>  <URL> (2,251)
http://www.selleckchem.com/peptide/bivalirudin-trifluoroacetate.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,252)
4091

>  <Formula> (2,252)
C35H49N11O9S2

>  <MolWeight> (2,252)
831.96186

>  <Cat> (2,252)
P1011

>  <Name> (2,252)
Eptifibatide Acetate

>  <Form> (2,252)
Acetate

>  <CAS> (2,252)
148031-34-9

$$$$

csChFnd80/07302014132D

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 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
>  <Mol_ID> (2,253)
4093

>  <Formula> (2,253)
C43H67N11O12S2

>  <MolWeight> (2,253)
994.18858

>  <Cat> (2,253)
P1025

>  <Name> (2,253)
Atosiban Acetate

>  <Form> (2,253)
Acetate

>  <CAS> (2,253)
90779-69-4

>  <URL> (2,253)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,254)
4094

>  <Formula> (2,254)
C145H240N44O48S2

>  <MolWeight> (2,254)
3431.8531

>  <Cat> (2,254)
P1030

>  <Name> (2,254)
Salmon Calcitonin Acetate

>  <Form> (2,254)
Acetate

>  <CAS> (2,254)
47931-85-1

>  <URL> (2,254)
http://www.selleckchem.com/peptide/salmon-calcitonin-acetate.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,255)
4095

>  <Formula> (2,255)
C66H83N17O13

>  <MolWeight> (2,255)
1322.47132

>  <Cat> (2,255)
P1061

>  <Name> (2,255)
Nafarelin Acetate

>  <Form> (2,255)
Acetate

>  <CAS> (2,255)
76932-56-4

$$$$

csChFnd80/07302014132D

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 84 87  1  0  0  0  0
M  END
>  <Mol_ID> (2,256)
4097

>  <Formula> (2,256)
C59H84N16O12

>  <MolWeight> (2,256)
1209.39826

>  <Cat> (2,256)
P1013

>  <Name> (2,256)
Leuprorelin Acetate

>  <Target> (2,256)
5-alpha Reductase

>  <CAS> (2,256)
53714-56-0

>  <URL> (2,256)
http://selleckchem.com/products/leuprorelin-acetate.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,257)
4099

>  <Formula> (2,257)
C57H79N17O15

>  <MolWeight> (2,257)
1242.34206

>  <Cat> (2,257)
P1026

>  <Name> (2,257)
Gonadorelin Acetate

>  <Target> (2,257)
5-alpha Reductase

>  <CAS> (2,257)
71447-49-9

>  <URL> (2,257)
http://selleckchem.com/products/gonadorelin-acetate.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,258)
4100

>  <Formula> (2,258)
C52H74N16O15S2

>  <MolWeight> (2,258)
1227.37216

>  <Cat> (2,258)
P1034

>  <Name> (2,258)
Terlipressin Acetate

>  <Target> (2,258)
5-alpha Reductase

>  <CAS> (2,258)
14636-12-5

>  <URL> (2,258)
http://selleckchem.com/products/terlipressin-acetate.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,259)
4101

>  <Formula> (2,259)
C52H75N13O14

>  <MolWeight> (2,259)
1106.2306

>  <Cat> (2,259)
P1085

>  <Name> (2,259)
Angiotensin II human Acetate

>  <Target> (2,259)
Gq

>  <CAS> (2,259)
68521-88-0

>  <URL> (2,259)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,260)
4103

>  <Formula> (2,260)
C48H68N14O14S2

>  <MolWeight> (2,260)
1129.26892

>  <Cat> (2,260)
P1084

>  <Name> (2,260)
Desmopressin Acetate

>  <Synonyms> (2,260)
DDAVP

>  <Target> (2,260)
V2 receptors

>  <CAS> (2,260)
16679-58-6(free base)

$$$$
Azasetron hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,261)
4104

>  <Formula> (2,261)
C17H21Cl2N3O3

>  <MolWeight> (2,261)
386.27294

>  <Cat> (2,261)
S2106

>  <Name> (2,261)
Azasetron HCl

>  <Synonyms> (2,261)
N/A

>  <Target> (2,261)
5-HT Receptor

>  <Form> (2,261)
HCl

>  <CAS> (2,261)
123040-16-4

>  <URL> (2,261)
http://www.selleckchem.com/products/azasetron-hcl.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,262)
4105

>  <Formula> (2,262)
C22H24N2O7S

>  <MolWeight> (2,262)
460.50016

>  <Cat> (2,262)
S8034

>  <Name> (2,262)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (2,262)
N/A

>  <Target> (2,262)
PDE

>  <Form> (2,262)
Free Base

>  <CAS> (2,262)
608141-41-9

>  <URL> (2,262)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
Difluoxacin hydrochloride .cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,263)
4106

>  <Formula> (2,263)
C21H20ClF2N3O3

>  <MolWeight> (2,263)
435.8516064

>  <Cat> (2,263)
S5041

>  <Name> (2,263)
Difloxacin hydrochloride

>  <Synonyms> (2,263)
N/A

>  <Target> (2,263)
Anti-infection

>  <Form> (2,263)
hydrochloride 

>  <CAS> (2,263)
91296-86-5

>  <URL> (2,263)
http://selleckchem.com/products/difloxacin-hydrochloride.html

$$$$
Edoxaban.cdx
csChFnd80/07302014132D

 49 51  0  0  0  0  0  0  0  0999 V2000
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 46 48  2  0  0  0  0
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M  END
>  <Mol_ID> (2,264)
4107

>  <Formula> (2,264)
C31H40ClN7O8S2

>  <MolWeight> (2,264)
738.2744

>  <Cat> (2,264)
S7280

>  <Name> (2,264)
Edoxaban

>  <Synonyms> (2,264)
DU-176b

>  <Target> (2,264)
Factor Xa

>  <Form> (2,264)
Tosylate hydrate

>  <CAS> (2,264)
1229194-11-9

>  <URL> (2,264)
http://www.selleckchem.com/products/edoxaban.html

$$$$
S9329 Orcinol.cdx
csChFnd80/07302014132D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2135    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4314    2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8456    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,265)
4108

>  <Formula> (2,265)
C7H8O2

>  <MolWeight> (2,265)
124.13722

>  <Cat> (2,265)
S9329

>  <Name> (2,265)
Orcinol

>  <Target> (2,265)
Others

>  <CAS> (2,265)
504-15-4

$$$$
S9348 D-(+)-Trehalose Anhydrous.cdx
csChFnd80/07302014132D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6370    4.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,266)
4116

>  <Formula> (2,266)
C12H22O11

>  <MolWeight> (2,266)
342.29648

>  <Cat> (2,266)
S9348

>  <Name> (2,266)
D-(+)-Trehalose Anhydrous

>  <Form> (2,266)
free base

>  <CAS> (2,266)
99-20-7

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/07302014132D

 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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  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 19 20  2  0  0  0  0
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  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,267)
4124

>  <Formula> (2,267)
C10H14N5O7P

>  <MolWeight> (2,267)
347.221221

>  <Cat> (2,267)
S9366

>  <Name> (2,267)
5'-Adenylic acid

>  <Form> (2,267)
free base

>  <CAS> (2,267)
61-19-8

$$$$
S9367 Adenosine disodium triphosphate.cdx
csChFnd80/07302014132D

 33 33  0  0  0  0  0  0  0  0999 V2000
   13.3160    5.3591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4577    4.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9894    4.9117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7338    6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5811    5.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6195    3.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    5.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5716    3.5755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1337    6.7109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8663    4.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9048    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7243    4.8865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1717    3.5599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4071    2.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0282    3.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9898    5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    5.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    4.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    4.8984    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.5103    3.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    5.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    6.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    3.3515    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.3644    1.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    4.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498    3.1171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2863    1.0781    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1794    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932    2.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.1851    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.4390    3.2306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.3615    2.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 13 33  1  6  0  0  0
M  END
>  <Mol_ID> (2,268)
4125

>  <Formula> (2,268)
C10H14N5Na2O13P3

>  <MolWeight> (2,268)
551.144683

>  <Cat> (2,268)
S9367

>  <Name> (2,268)
Adenosine disodium triphosphate

>  <CAS> (2,268)
34369-07-8

$$$$
S9001 Malic acid.cdx
csChFnd80/07302014132D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4002    0.0000 C   0  0  3  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
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    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
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,269)
4183

>  <Formula> (2,269)
C4H6O5

>  <MolWeight> (2,269)
134.08744

>  <Cat> (2,269)
S9001

>  <Name> (2,269)
Malic acid

>  <Form> (2,269)
free base

>  <CAS> (2,269)
6915-15-7

$$$$

csChFnd80/07302014132D

 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> (2,270)
4190

>  <Formula> (2,270)
C10H12N2O3

>  <MolWeight> (2,270)
208.21388

>  <Cat> (2,270)
S5839

>  <Name> (2,270)
L-Kynurenine

>  <Synonyms> (2,270)
(S)-Kynurenine

>  <Target> (2,270)
Others

>  <Form> (2,270)
Free Base

>  <CAS> (2,270)
2922-83-0

>  <URL> (2,270)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/07302014132D

 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> (2,271)
4191

>  <Formula> (2,271)
C4H11Cl2N2O2P

>  <MolWeight> (2,271)
221.022101

>  <Cat> (2,271)
S5840

>  <Name> (2,271)
Palifosfamide

>  <Synonyms> (2,271)
ZIO-201, Isophosphamide mustard

>  <Target> (2,271)
DNA alkylator

>  <Form> (2,271)
Free Base

>  <CAS> (2,271)
31645-39-3

>  <URL> (2,271)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/07302014132D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.7642    5.5988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5535    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    4.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9784    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    5.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    7.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891    5.6053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3432    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    8.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    5.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    7.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8259    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0380    5.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8259    7.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256    3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630    5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    1.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    6.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    2.7988    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 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 35  1  1  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 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  1  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  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
 23 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
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,272)
4193

>  <Formula> (2,272)
C26H37N5O2

>  <MolWeight> (2,272)
451.60428

>  <Cat> (2,272)
S5842

>  <Name> (2,272)
Cabergoline

>  <Synonyms> (2,272)
FCE-21336

>  <Target> (2,272)
Dopamine Receptor

>  <Form> (2,272)
Free Base

>  <CAS> (2,272)
81409-90-7

>  <URL> (2,272)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/07302014132D

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.2047    5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    4.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    7.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    4.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    3.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    7.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    7.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    4.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162    3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    8.4279    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7053    7.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    9.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    8.4279    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4017    5.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4227    8.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218    5.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8486    8.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5127    7.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9158    7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6078    8.3879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9108    9.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0176    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6056   10.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7109    9.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9846   10.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    1.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0038    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2122    1.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0038    3.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    2.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6292    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,273)
4194

>  <Formula> (2,273)
C25H36N4O10

>  <MolWeight> (2,273)
552.57414

>  <Cat> (2,273)
S5843

>  <Name> (2,273)
Cinitapride Hydrogen Tartrate

>  <Synonyms> (2,273)
N/A

>  <Target> (2,273)
5-HT Receptor

>  <Form> (2,273)
Hydrogen Tartrate

>  <CAS> (2,273)
1207859-16-2

>  <URL> (2,273)
http://www.selleckchem.com/products/cinitapride-hydrogen-tartrate.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,274)
4201

>  <Formula> (2,274)
C36H41N3O6

>  <MolWeight> (2,274)
611.72724

>  <Cat> (2,274)
S5861

>  <Name> (2,274)
Lercanidipine

>  <Synonyms> (2,274)
N/A

>  <Target> (2,274)
Calcium Channel

>  <Form> (2,274)
Free Base

>  <CAS> (2,274)
100427-26-7

>  <URL> (2,274)
http://www.selleckchem.com/products/lercanidipine.html

$$$$

csChFnd80/07302014132D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,275)
4202

>  <Formula> (2,275)
C14H22ClN3O2

>  <MolWeight> (2,275)
299.79638

>  <Cat> (2,275)
S5862

>  <Name> (2,275)
Metoclopramide

>  <Synonyms> (2,275)
N/A

>  <Target> (2,275)
Dopamine Receptor

>  <Form> (2,275)
Free Base

>  <CAS> (2,275)
364-62-5

>  <URL> (2,275)
http://www.selleckchem.com/products/metoclopramide.html

$$$$

csChFnd80/07302014132D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,276)
4203

>  <Formula> (2,276)
C13H13N3O4

>  <MolWeight> (2,276)
275.26002

>  <Cat> (2,276)
S5863

>  <Name> (2,276)
Metronidazole Benzoate

>  <Synonyms> (2,276)
Benzoyl metronidazole

>  <Target> (2,276)
Anti-infection

>  <Form> (2,276)
Benzoate

>  <CAS> (2,276)
13182-89-3

>  <URL> (2,276)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/07302014132D

 30 30  0  0  0  0  0  0  0  0999 V2000
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 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  6  0  0  0
 20 22  1  0  0  0  0
 22 26  1  1  0  0  0
  4 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
A   30
n
M  END
>  <Mol_ID> (2,277)
4204

>  <Formula> (2,277)
C14H21NO12R

>  <MolWeight> (2,277)
395.31604

>  <Cat> (2,277)
S5865

>  <Name> (2,277)
Hyaluronic acid

>  <Synonyms> (2,277)
hyaluronan, Hyaluronate

>  <Target> (2,277)
Others

>  <Form> (2,277)
Free Base

>  <CAS> (2,277)
9004-61-9

>  <URL> (2,277)
http://www.selleckchem.com/products/hyaluronic-acid.html

$$$$

csChFnd80/07302014132D

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.1830    3.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9798    2.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1289    4.4286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5212    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    2.9827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0477    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    4.9103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9094    5.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    5.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309    3.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    2.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7332    4.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    5.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5180    5.0050    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 28  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 29  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  6  0  0  0
  7 10  1  0  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
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,278)
4207

>  <Formula> (2,278)
C21H28O5

>  <MolWeight> (2,278)
360.44402

>  <Cat> (2,278)
S5869

>  <Name> (2,278)
Cortisone

>  <Form> (2,278)
Free Base

>  <CAS> (2,278)
53-06-5

$$$$

csChFnd80/07302014132D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5810    4.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9242    6.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8069    5.5801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3998    6.4629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7540    4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    8.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    4.9043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4000    9.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4643    4.9339    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 10 11  1  6  0  0  0
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 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,279)
4210

>  <Formula> (2,279)
C17H28BrNO7

>  <MolWeight> (2,279)
438.31072

>  <Cat> (2,279)
S5873

>  <Name> (2,279)
Scopolamine HBr trihydrate

>  <Form> (2,279)
HBr trihydrate

>  <CAS> (2,279)
6533-68-2

$$$$

csChFnd80/07302014132D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,280)
4211

>  <Formula> (2,280)
C7H16ClNO3

>  <MolWeight> (2,280)
197.65984

>  <Cat> (2,280)
S5874

>  <Name> (2,280)
L-Carnitine hydrochloride

>  <Form> (2,280)
hydrochloride

>  <CAS> (2,280)
10017-44-4

$$$$

csChFnd80/07302014132D

 63 68  0  0  0  0  0  0  0  0999 V2000
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 61 56  1  0  0  0  0
 59 62  1  0  0  0  0
M  END
>  <Mol_ID> (2,281)
4213

>  <Formula> (2,281)
C48H52F2O11S2

>  <MolWeight> (2,281)
907.0466864

>  <Cat> (2,281)
S5901

>  <Name> (2,281)
Canagliflozin hemihydrate

>  <Synonyms> (2,281)
N/A

>  <Target> (2,281)
SGLT

>  <Form> (2,281)
hemihydrate

>  <CAS> (2,281)
928672-86-0

>  <URL> (2,281)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

$$$$

csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,282)
4215

>  <Formula> (2,282)
C16H15N3O3

>  <MolWeight> (2,282)
297.3086

>  <Cat> (2,282)
S5903

>  <Name> (2,282)
JANEX-1

>  <Synonyms> (2,282)
WHI-P131

>  <Target> (2,282)
JAK

>  <Form> (2,282)
Free Base

>  <CAS> (2,282)
202475-60-3

>  <URL> (2,282)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    6.0606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8610    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.8140    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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 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
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 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 11  1  0  0  0  0
  4  7  1  0  0  0  0
  6 21  1  0  0  0  0
  2 22  1  0  0  0  0
  1 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,283)
4216

>  <Formula> (2,283)
C16H13Br2N3O3

>  <MolWeight> (2,283)
455.10072

>  <Cat> (2,283)
S5904

>  <Name> (2,283)
WHI-P97

>  <Synonyms> (2,283)
N/A

>  <Target> (2,283)
JAK

>  <Form> (2,283)
Free Base

>  <CAS> (2,283)
211555-05-4

>  <URL> (2,283)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/07302014132D

 14 13  0  0  0  0  0  0  0  0999 V2000
   10.9527    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,284)
4217

>  <Formula> (2,284)
C8H16N2O4

>  <MolWeight> (2,284)
204.22364

>  <Cat> (2,284)
S5905

>  <Name> (2,284)
Suberohydroxamic acid

>  <Synonyms> (2,284)
suberic bishydroxamic acid

>  <Target> (2,284)
HDAC

>  <Form> (2,284)
Free Base

>  <CAS> (2,284)
38937-66-5

>  <URL> (2,284)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/07302014132D

 31 35  0  0  0  0  0  0  0  0999 V2000
    9.3921    4.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921    6.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    4.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8249    6.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
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  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2  5  2  0  0  0  0
  7  3  1  0  0  0  0
  4  3  2  0  0  0  0
 14  4  1  0  0  0  0
  4  6  1  0  0  0  0
 25  6  2  0  0  0  0
  8  7  2  0  0  0  0
 16  7  1  0  0  0  0
 11  8  1  0  0  0  0
 20  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 27 10  2  0  0  0  0
 28 10  1  0  0  0  0
 19 11  2  0  0  0  0
 26 11  1  0  0  0  0
 12 19  1  0  0  0  0
 23 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 23  1  0  0  0  0
 24 13  1  0  0  0  0
 14 20  2  0  0  0  0
 15 22  1  0  0  0  0
 24 15  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30 21  1  0  0  0  0
 22 26  2  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,285)
4220

>  <Formula> (2,285)
C23H20F2N2O4

>  <MolWeight> (2,285)
426.4127064

>  <Cat> (2,285)
S5908

>  <Name> (2,285)
Garenoxacin

>  <Synonyms> (2,285)
T-3811ME, BMS-284756

>  <Target> (2,285)
Anti-infection

>  <Form> (2,285)
Free Base

>  <CAS> (2,285)
194804-75-6

>  <URL> (2,285)
http://www.selleckchem.com/products/garenoxacin.html

$$$$

csChFnd80/07302014132D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  6  0  0  0
 14 16  1  6  0  0  0
  1 17  1  1  0  0  0
  6 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  2  0  0  0  0
 25 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,286)
4222

>  <Formula> (2,286)
C21H18F3N3O5

>  <MolWeight> (2,286)
449.3799296

>  <Cat> (2,286)
S5911

>  <Name> (2,286)
Bictegravir

>  <Synonyms> (2,286)
GS-9883

>  <Target> (2,286)
Integrase

>  <Form> (2,286)
Free Base

>  <CAS> (2,286)
1611493-60-7

>  <URL> (2,286)
http://www.selleckchem.com/products/bictegravir.html

$$$$

csChFnd80/07302014132D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    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
    1.9125    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    8.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    5.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    3.9712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    5.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    5.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    5.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7579    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7579    1.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    3.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3327    5.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6850    4.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3227    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0473    6.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0373    4.5682    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  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  4  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  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
  7 15  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
 16 21  2  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 22 24  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 19 22  1  0  0  0  0
 11 16  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,287)
4227

>  <Formula> (2,287)
C22H23N5O2

>  <MolWeight> (2,287)
389.45032

>  <Cat> (2,287)
S5917

>  <Name> (2,287)
Solcitinib

>  <Synonyms> (2,287)
GLPG0778, GSK2586184

>  <Target> (2,287)
JAK

>  <Form> (2,287)
Free Base

>  <CAS> (2,287)
1206163-45-2

>  <URL> (2,287)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/07302014132D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0311    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321    2.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396    2.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7675    0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7657    2.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787    2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396    4.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0219    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,288)
4231

>  <Formula> (2,288)
C20H34ClN3O4

>  <MolWeight> (2,288)
415.95466

>  <Cat> (2,288)
S5923

>  <Name> (2,288)
Celiprolol hydrochloride

>  <Synonyms> (2,288)
N/A

>  <Target> (2,288)
Adrenergic Receptor

>  <Form> (2,288)
hydrochloride

>  <CAS> (2,288)
57470-78-7

>  <URL> (2,288)
http://www.selleckchem.com/products/celiprolol-hydrochloride.html

$$$$

csChFnd80/07302014132D

 26 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6207    0.4091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4249    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
  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
 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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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
A   26
0.5H2O
M  END
>  <Mol_ID> (2,289)
4232

>  <Formula> (2,289)
C17H28Cl3N5R

>  <MolWeight> (2,289)
408.79672

>  <Cat> (2,289)
S5924

>  <Name> (2,289)
Olanexidine Hydrochloride semihydrate

>  <Synonyms> (2,289)
OPB-2045, OPB-2045G

>  <Target> (2,289)
Anti-infection

>  <Form> (2,289)
Hydrochloride semihydrate

>  <CAS> (2,289)
218282-71-4

>  <URL> (2,289)
http://www.selleckchem.com/products/olanexidine-hydrochloride-semihydrate.html

$$$$

csChFnd80/07302014132D

 29 30  0  0  0  0  0  0  0  0999 V2000
   13.0622    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    5.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6995    0.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4249    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    6.9527    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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 27  1  1  0  0  0
 10 12  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,290)
4233

>  <Formula> (2,290)
C21H27ClN2O5

>  <MolWeight> (2,290)
422.90248

>  <Cat> (2,290)
S5925

>  <Name> (2,290)
Olodaterol hydrochloride

>  <Synonyms> (2,290)
BI-1744 HCl

>  <Target> (2,290)
Adrenergic Receptor

>  <Form> (2,290)
hydrochloride

>  <CAS> (2,290)
869477-96-3

>  <URL> (2,290)
http://www.selleckchem.com/products/olodaterol-hydrochloride.html

$$$$

csChFnd80/07302014132D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,291)
4234

>  <Formula> (2,291)
C17H27Cl2NO

>  <MolWeight> (2,291)
332.30838

>  <Cat> (2,291)
S5926

>  <Name> (2,291)
Pitolisant hydrochloride

>  <Synonyms> (2,291)
Tiprolisant hydrochloride, BF-2649 HCl

>  <Target> (2,291)
Histamine Receptor

>  <Form> (2,291)
hydrochloride

>  <CAS> (2,291)
903576-44-3

>  <URL> (2,291)
http://www.selleckchem.com/products/pitolisant-hydrochloride.html

$$$$

csChFnd80/07302014132D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,292)
4235

>  <Formula> (2,292)
C11H16ClN5

>  <MolWeight> (2,292)
253.73124

>  <Cat> (2,292)
S5927

>  <Name> (2,292)
Proguanil

>  <Synonyms> (2,292)
chlorguanide, chloroguanide

>  <Target> (2,292)
Anti-infection

>  <Form> (2,292)
Free Base

>  <CAS> (2,292)
500-92-5

>  <URL> (2,292)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/07302014132D

 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
    9.4082    4.6833    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6058    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487    3.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    4.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2786    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487    5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4082    6.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7862    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2683    2.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  8  1  2  0  0  0  0
  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> (2,293)
4238

>  <Formula> (2,293)
C14H18Cl2N2O

>  <MolWeight> (2,293)
301.21152

>  <Cat> (2,293)
S5930

>  <Name> (2,293)
PNU 282987

>  <Synonyms> (2,293)
N/A

>  <Target> (2,293)
AChR

>  <Form> (2,293)
Free Base

>  <CAS> (2,293)
123464-89-1

>  <URL> (2,293)
http://www.selleckchem.com/products/pnu-282987.html

$$$$

csChFnd80/07302014132D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9160    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1270    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3458    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1351    5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7730    3.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9160    4.9035    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
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  8 10  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 20 24  1  0  0  0  0
 16 17  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 20 31  1  6  0  0  0
M  END
>  <Mol_ID> (2,294)
4241

>  <Formula> (2,294)
C25H32N2O4

>  <MolWeight> (2,294)
424.53258

>  <Cat> (2,294)
S5935

>  <Name> (2,294)
Alvimopan

>  <Synonyms> (2,294)
LY 246736, ADL 8-2698

>  <Target> (2,294)
Opioid Receptor

>  <Form> (2,294)
Free Base

>  <CAS> (2,294)
156053-89-3

>  <URL> (2,294)
http://www.selleckchem.com/products/alvimopan.html

$$$$

csChFnd80/07302014132D

 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
    2.4249    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1249    0.0000 C   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
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   13.3425    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9798    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 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
 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> (2,295)
4242

>  <Formula> (2,295)
C19H33NO2

>  <MolWeight> (2,295)
307.47082

>  <Cat> (2,295)
S5950

>  <Name> (2,295)
Fingolimod

>  <Form> (2,295)
Free Base

>  <CAS> (2,295)
162359-55-9

$$$$

csChFnd80/07302014132D

 21 23  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    1.4000    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <CAS> (2,296)
749269-83-8

>  <URL> (2,296)
http://www.selleckchem.com/products/chf-5074.html

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>  <Formula> (2,297)
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>  <Synonyms> (2,297)
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>  <Target> (2,297)
Raf

>  <Form> (2,297)
Free Base

>  <CAS> (2,297)
1393466-87-9

>  <URL> (2,297)
http://www.selleckchem.com/products/plx8394.html

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csChFnd80/07302014132D

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>  <MolWeight> (2,298)
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>  <Cat> (2,298)
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>  <Synonyms> (2,298)
N/A

>  <Target> (2,298)
Chk

>  <Form> (2,298)
Free Base

>  <CAS> (2,298)
1196541-47-5

>  <URL> (2,298)
http://www.selleckchem.com/products/gdc-0575.html

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>  <Cat> (2,299)
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>  <Synonyms> (2,299)
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>  <Target> (2,299)
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>  <CAS> (2,299)
1362850-20-1

>  <URL> (2,299)
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 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,300)
4253

>  <Formula> (2,300)
C16H15FN4O

>  <MolWeight> (2,300)
298.3149032

>  <Cat> (2,300)
S8592

>  <Name> (2,300)
Pamiparib (BGB-290)

>  <Synonyms> (2,300)
N/A

>  <Target> (2,300)
PARP

>  <Form> (2,300)
Free Base

>  <CAS> (2,300)
1446261-44-4

>  <URL> (2,300)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/07302014132D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,301)
4254

>  <Formula> (2,301)
C29H29FN4O

>  <MolWeight> (2,301)
468.5651632

>  <Cat> (2,301)
S8609

>  <Name> (2,301)
Derazantinib(ARQ-087)

>  <Synonyms> (2,301)
N/A

>  <Target> (2,301)
FGFR

>  <Form> (2,301)
Free Base

>  <CAS> (2,301)
1234356-69-4

>  <URL> (2,301)
http://www.selleckchem.com/products/derazantinib.html

$$$$

csChFnd80/07302014132D

 43 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,302)
4258

>  <Formula> (2,302)
C34H34Cl2F3NO3

>  <MolWeight> (2,302)
632.5398696

>  <Cat> (2,302)
S8689

>  <Name> (2,302)
RGX-104

>  <Synonyms> (2,302)
N/A

>  <Target> (2,302)
Liver X Receptor

>  <Form> (2,302)
Free Base

>  <CAS> (2,302)
610318-03-1

>  <URL> (2,302)
http://www.selleckchem.com/products/rgx-104.html

$$$$

csChFnd80/07302014132D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,303)
4261

>  <Formula> (2,303)
C20H21N3O5S

>  <MolWeight> (2,303)
415.46284

>  <Cat> (2,303)
S8714

>  <Name> (2,303)
INCB057643

>  <Synonyms> (2,303)
N/A

>  <Target> (2,303)
Epigenetic Reader Do

>  <Form> (2,303)
Free Base

>  <CAS> (2,303)
1820889-23-3

>  <URL> (2,303)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/07302014132D

 36 39  0  0  0  0  0  0  0  0999 V2000
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2138861-99-9

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csChFnd80/07302014132D

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CDK

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1414943-88-6

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csChFnd80/07302014132D

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4264

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ATM/ATR

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>  <URL> (2,306)
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1570496-34-2

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M  END
>  <Mol_ID> (2,308)
4266

>  <Formula> (2,308)
C17H20F3N7O2

>  <MolWeight> (2,308)
411.3816096

>  <Cat> (2,308)
S8738

>  <Name> (2,308)
Bimiralisib (PQR309)

>  <Synonyms> (2,308)
N/A

>  <Target> (2,308)
PI3K

>  <Form> (2,308)
Free Base

>  <CAS> (2,308)
1225037-39-7

>  <URL> (2,308)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,309)
4267

>  <Formula> (2,309)
C26H26FN7O2

>  <MolWeight> (2,309)
487.5287432

>  <Cat> (2,309)
S8741

>  <Name> (2,309)
Avitinib (AC0010)

>  <Synonyms> (2,309)
N/A

>  <Target> (2,309)
EGFR

>  <Form> (2,309)
Free Base

>  <CAS> (2,309)
1557267-42-1

>  <URL> (2,309)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/07302014132D

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>  <Mol_ID> (2,310)
4269

>  <Formula> (2,310)
C25H25F3N4O4

>  <MolWeight> (2,310)
502.4856096

>  <Cat> (2,310)
S8745

>  <Name> (2,310)
LXH254

>  <Synonyms> (2,310)
N/A

>  <Target> (2,310)
Raf

>  <Form> (2,310)
Free Base

>  <CAS> (2,310)
1800398-38-2

>  <URL> (2,310)
http://www.selleckchem.com/products/lxh254.html

$$$$

csChFnd80/07302014132D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,311)
4272

>  <Formula> (2,311)
C21H25F3N6O2

>  <MolWeight> (2,311)
450.4574096

>  <Cat> (2,311)
S8752

>  <Name> (2,311)
leniolisib(CDZ 173)

>  <Synonyms> (2,311)
N/A

>  <Target> (2,311)
PI3K

>  <Form> (2,311)
Free Base

>  <CAS> (2,311)
1354690-24-6

>  <URL> (2,311)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,312)
4273

>  <Formula> (2,312)
C19H15N3O6S

>  <MolWeight> (2,312)
413.4039

>  <Cat> (2,312)
S8754

>  <Name> (2,312)
Alofanib(RPT835)

>  <Synonyms> (2,312)
N/A

>  <Target> (2,312)
FGFR

>  <Form> (2,312)
Free Base

>  <CAS> (2,312)
1612888-66-0

>  <URL> (2,312)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,313)
4275

>  <Formula> (2,313)
C24H21BrFN5O2

>  <MolWeight> (2,313)
510.3582432

>  <Cat> (2,313)
S8757

>  <Name> (2,313)
Ripretinib (DCC-2618)

>  <Synonyms> (2,313)
N/A

>  <Target> (2,313)
c-Kit

>  <Form> (2,313)
Free Base

>  <CAS> (2,313)
1442472-39-0

>  <URL> (2,313)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/07302014132D

 53 61  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,314)
4276

>  <Formula> (2,314)
C43H42N4O6

>  <MolWeight> (2,314)
710.81678

>  <Cat> (2,314)
S8759

>  <Name> (2,314)
S55746 (S 055746,BCL201)

>  <Synonyms> (2,314)
N/A

>  <Target> (2,314)
Bcl-2

>  <Form> (2,314)
Free Base

>  <CAS> (2,314)
1448584-12-0

>  <URL> (2,314)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

csChFnd80/07302014132D

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 25 21  1  0  0  0  0
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M  END
>  <Mol_ID> (2,315)
4277

>  <Formula> (2,315)
C29H24FN7O

>  <MolWeight> (2,315)
505.5455632

>  <Cat> (2,315)
S8761

>  <Name> (2,315)
Adavivint (SM04690)

>  <Synonyms> (2,315)
N/A

>  <Target> (2,315)
Wnt/beta-catenin

>  <Form> (2,315)
Free Base

>  <CAS> (2,315)
1467093-03-3

>  <URL> (2,315)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,316)
4280

>  <Formula> (2,316)
C19H15ClN2O4S2

>  <MolWeight> (2,316)
434.9164

>  <Cat> (2,316)
S8770

>  <Name> (2,316)
Lanifibranor(IVA-337)

>  <Synonyms> (2,316)
N/A

>  <Target> (2,316)
PPAR

>  <Form> (2,316)
Free Base

>  <CAS> (2,316)
927961-18-0

>  <URL> (2,316)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/07302014132D

 27 31  0  0  0  0  0  0  0  0999 V2000
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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
  2  8  1  0  0  0  0
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 17 11  1  0  0  0  0
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 23  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,317)
4281

>  <Formula> (2,317)
C23H32N2O2

>  <MolWeight> (2,317)
368.51238

>  <Cat> (2,317)
S8771

>  <Name> (2,317)
IDF-11774

>  <Synonyms> (2,317)
N/A

>  <Target> (2,317)
HIF

>  <Form> (2,317)
Free Base

>  <CAS> (2,317)
1429054-28-3

>  <URL> (2,317)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,318)
4285

>  <Formula> (2,318)
C10H13N5O4

>  <MolWeight> (2,318)
267.24132

>  <Cat> (2,318)
S9007

>  <Name> (2,318)
2'-Deoxyguanosine

>  <Form> (2,318)
free base

>  <CAS> (2,318)
961-07-9

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/07302014132D

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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,319)
4287

>  <Formula> (2,319)
C29H39NO9

>  <MolWeight> (2,319)
545.62126

>  <Cat> (2,319)
S9015

>  <Name> (2,319)
Homoharringtonine

>  <CAS> (2,319)
26833-87-4

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/07302014132D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.6566    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7499    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7499    3.4964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8856    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    4.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5405    4.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5973    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1756    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1756    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    5.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383    1.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    2.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    3.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5973    3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5170    8.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    7.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3795    4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393    5.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    7.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    8.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8089    1.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 11  2  2  0  0  0  0
 14  3  2  0  0  0  0
 28  3  1  0  0  0  0
  5  4  1  6  0  0  0
 21  4  2  0  0  0  0
 29  4  1  0  0  0  0
  5 10  1  0  0  0  0
 15  5  1  0  0  0  0
  6  8  1  0  0  0  0
  9  6  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 22  7  2  0  0  0  0
 23  8  1  0  0  0  0
 25 11  1  0  0  0  0
 12 18  1  0  0  0  0
 16 12  2  0  0  0  0
 32 12  1  0  0  0  0
 13 20  1  0  0  0  0
 31 13  1  0  0  0  0
 13 17  2  0  0  0  0
 24 14  1  0  0  0  0
 34 14  1  0  0  0  0
 19 15  1  0  0  0  0
 36 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 35 17  1  0  0  0  0
 18 19  2  0  0  0  0
 30 19  1  0  0  0  0
 20 25  2  0  0  0  0
 23 24  2  0  0  0  0
 33 25  1  0  0  0  0
 26 30  2  0  0  0  0
 27 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,320)
4306

>  <Formula> (2,320)
C26H22O10

>  <MolWeight> (2,320)
494.44688

>  <Cat> (2,320)
S9055

>  <Name> (2,320)
Salvianolic acid A

>  <Form> (2,320)
free base

>  <CAS> (2,320)
96574-01-5

$$$$
S9063 Harringtonine.cdx
csChFnd80/07302014132D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.8853    2.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5234    3.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4689    1.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061    3.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    4.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8441    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    5.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1391    3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    5.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4754    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    6.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  5  1  1  0  0  0
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  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 16  1  0  0  0  0
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 12 15  1  0  0  0  0
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 17 21  1  0  0  0  0
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 19 23  1  0  0  0  0
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 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  6  0  0  0
 25 26  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
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
  2 39  1  1  0  0  0
M  END
>  <Mol_ID> (2,321)
4314

>  <Formula> (2,321)
C28H37NO9

>  <MolWeight> (2,321)
531.59468

>  <Cat> (2,321)
S9063

>  <Name> (2,321)
Harringtonine

>  <Form> (2,321)
free base

>  <CAS> (2,321)
26833-85-2

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/07302014132D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    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    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    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
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  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
  8 13  1  0  0  0  0
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 17 20  1  0  0  0  0
  1 22  1  0  0  0  0
  6 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,322)
4330

>  <Formula> (2,322)
C21H20O6

>  <MolWeight> (2,322)
368.3799

>  <Cat> (2,322)
S9080

>  <Name> (2,322)
Anhydroicaritin

>  <Form> (2,322)
free base

>  <CAS> (2,322)
118525-40-9

$$$$
S9089 Magnoflorine.cdx
csChFnd80/07302014132D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    4.8498    3.1725    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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 22  5  1  0  0  0  0
 13  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,323)
4339

>  <Formula> (2,323)
C20H24NO4+

>  <MolWeight> (2,323)
342.40886

>  <Cat> (2,323)
S9089

>  <Name> (2,323)
Magnoflorine

>  <Form> (2,323)
free base

>  <CAS> (2,323)
88273

$$$$

csChFnd80/07302014132D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,324)
4350

>  <Formula> (2,324)
C20H28O5

>  <MolWeight> (2,324)
348.43332

>  <Cat> (2,324)
S9101

>  <Name> (2,324)
Ingenol

>  <Form> (2,324)
free base

>  <CAS> (2,324)
30220-46-3

$$$$
S9133 Chicoric acid.cdx
csChFnd80/07302014132D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
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 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,325)
4375

>  <Formula> (2,325)
C22H18O12

>  <MolWeight> (2,325)
474.37112

>  <Cat> (2,325)
S9133

>  <Name> (2,325)
Chicoric acid

>  <Form> (2,325)
free base

>  <CAS> (2,325)
70831-56-0

$$$$
S9151 Praeruptorin E.cdx
csChFnd80/07302014132D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2651    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,326)
4390

>  <Formula> (2,326)
C24H28O7

>  <MolWeight> (2,326)
428.47492

>  <Cat> (2,326)
S9151

>  <Name> (2,326)
Praeruptorin E

>  <Form> (2,326)
free base

>  <CAS> (2,326)
78478-28-1

$$$$
S9172 Phellodendrine.cdx
csChFnd80/07302014132D

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 13  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,327)
4406

>  <Formula> (2,327)
C20H24NO4+

>  <MolWeight> (2,327)
342.40886

>  <Cat> (2,327)
S9172

>  <Name> (2,327)
Phellodendrine

>  <Form> (2,327)
free base

>  <CAS> (2,327)
6873-13-8

$$$$
S9188 Magnoflorinechloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,328)
4419

>  <Formula> (2,328)
C20H24ClNO4

>  <MolWeight> (2,328)
377.86186

>  <Cat> (2,328)
S9188

>  <Name> (2,328)
Magnoflorinechloride

>  <Form> (2,328)
free base

>  <CAS> (2,328)
6681-18-1

$$$$
S9200 Pneumocandin B0.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,329)
4426

>  <Formula> (2,329)
C50H80N8O17

>  <MolWeight> (2,329)
1065.2136

>  <Cat> (2,329)
S9200

>  <Name> (2,329)
Pneumocandin B0

>  <Form> (2,329)
free base

>  <CAS> (2,329)
135575-42-7

$$$$
S9245 Phellodendrine chloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,330)
4459

>  <Formula> (2,330)
C20H24ClNO4

>  <MolWeight> (2,330)
377.86186

>  <Cat> (2,330)
S9245

>  <Name> (2,330)
Phellodendrine chloride

>  <Form> (2,330)
free base

>  <CAS> (2,330)
104112-82-5

$$$$
S9295 Dauricine.cdx
csChFnd80/07302014132D

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free base

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524-17-4

$$$$
S9321 Topotecan.cdx
csChFnd80/07302014132D

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421.44582

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free base

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123948-87-8

$$$$
S9326 Scopolamine.cdx
csChFnd80/07302014132D

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4521

>  <Formula> (2,333)
C17H21NO4

>  <MolWeight> (2,333)
303.35294

>  <Cat> (2,333)
S9326

>  <Name> (2,333)
Scopolamine

>  <Form> (2,333)
free base

>  <CAS> (2,333)
51-34-3

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,334)
4522

>  <Formula> (2,334)
C49H66N10O10S2

>  <MolWeight> (2,334)
1019.23934

>  <Cat> (2,334)
P1017

>  <Name> (2,334)
Octreotide Acetate

>  <Form> (2,334)
Acetate

>  <CAS> (2,334)
79517-01-4

$$$$
S5371 Ajmaline.cdx
csChFnd80/07302014132D

 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
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M  END
>  <Mol_ID> (2,335)
4524

>  <Formula> (2,335)
C20H26N2O2

>  <MolWeight> (2,335)
326.43264

>  <Cat> (2,335)
S5371

>  <Name> (2,335)
Ajmaline

>  <Target> (2,335)
"Potassium Channel
Sodium Channel"

>  <Form> (2,335)
free base

>  <CAS> (2,335)
898839

>  <URL> (2,335)
http://selleckchem.com/products/.html

$$$$
S5372 Methyl Aminolevulinate Hydrochloride.cdx
csChFnd80/07302014132D

 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
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    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
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    6.0622    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,336)
4525

>  <Formula> (2,336)
C6H12ClNO3

>  <MolWeight> (2,336)
181.61738

>  <Cat> (2,336)
S5372

>  <Name> (2,336)
Methyl Aminolevulinate Hydrochloride

>  <Target> (2,336)
Others

>  <Form> (2,336)
free base

>  <CAS> (2,336)
79416-27-6 

>  <URL> (2,336)
http://selleckchem.com/products/.html

$$$$
S5385 Imidafenacin.cdx
csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.7591    6.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    9.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    5.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    8.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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 10  2  1  0  0  0  0
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 14  3  1  0  0  0  0
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 12  5  2  0  0  0  0
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M  END
>  <Mol_ID> (2,337)
4526

>  <Formula> (2,337)
C20H21N3O

>  <MolWeight> (2,337)
319.40024

>  <Cat> (2,337)
S5385

>  <Name> (2,337)
Imidafenacin

>  <Target> (2,337)
mAChR

>  <Form> (2,337)
free base

>  <CAS> (2,337)
170105-16-5 

>  <URL> (2,337)
http://selleckchem.com/products/.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/07302014132D

 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
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,338)
4527

>  <Formula> (2,338)
C18H19Cl2NS

>  <MolWeight> (2,338)
352.32116

>  <Cat> (2,338)
S5399

>  <Name> (2,338)
Chlorprothixene hydrochloride

>  <Target> (2,338)
AmpC Beta-Lactamase

>  <Form> (2,338)
free base

>  <CAS> (2,338)
6469-93-8

>  <URL> (2,338)
http://selleckchem.com/products/.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/07302014132D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,339)
4529

>  <Formula> (2,339)
C19H17N2NaO4S

>  <MolWeight> (2,339)
392.40405

>  <Cat> (2,339)
S5418

>  <Name> (2,339)
Parecoxib Sodium

>  <Target> (2,339)
calcium channel

>  <Form> (2,339)
free base

>  <CAS> (2,339)
198470-85-8

>  <URL> (2,339)
http://selleckchem.com/products/.html

$$$$
S5531 Doripenem.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,340)
4530

>  <Formula> (2,340)
C15H24N4O6S2

>  <MolWeight> (2,340)
420.50426

>  <Cat> (2,340)
S5531

>  <Name> (2,340)
Doripenem

>  <Target> (2,340)
Bacterial

>  <Form> (2,340)
free base

>  <CAS> (2,340)
148016-81-3

>  <URL> (2,340)
http://selleckchem.com/products/.html

$$$$
S5533 Tobramycin sulfate.cdx
csChFnd80/07302014132D

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M  END
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>  <Formula> (2,341)
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1425.42136

>  <Cat> (2,341)
S5533

>  <Name> (2,341)
Tobramycin sulfate

>  <Form> (2,341)
free base

>  <CAS> (2,341)
79645-27-5

$$$$
S5581 Olmesartan.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,342)
4532

>  <Formula> (2,342)
C24H26N6O3

>  <MolWeight> (2,342)
446.50164

>  <Cat> (2,342)
S5581

>  <Name> (2,342)
Olmesartan

>  <Target> (2,342)
Angiotensin Receptor

>  <Form> (2,342)
free base

>  <CAS> (2,342)
144689-24-7

>  <URL> (2,342)
http://selleckchem.com/products/.html

$$$$
S5591 Ectoine.cdx
csChFnd80/07302014132D

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M  END
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4533

>  <Formula> (2,343)
C6H10N2O2

>  <MolWeight> (2,343)
142.1558

>  <Cat> (2,343)
S5591

>  <Name> (2,343)
Ectoine

>  <Form> (2,343)
free base

>  <CAS> (2,343)
96702-03-3

$$$$
S5592 Vitamin A.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,344)
4534

>  <Formula> (2,344)
C20H30O

>  <MolWeight> (2,344)
286.4516

>  <Cat> (2,344)
S5592

>  <Name> (2,344)
Vitamin A

>  <Target> (2,344)
Others

>  <Form> (2,344)
free base

>  <CAS> (2,344)
68-26-8

>  <URL> (2,344)
http://selleckchem.com/products/.html

$$$$
S5238 Solifenacin.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,345)
4535

>  <Formula> (2,345)
C23H26N2O2

>  <MolWeight> (2,345)
362.46474

>  <Cat> (2,345)
S5238

>  <Name> (2,345)
Solifenacin

>  <Form> (2,345)
free base

>  <CAS> (2,345)
242478-37-1

$$$$
S5278 Tedizolid.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,346)
4536

>  <Formula> (2,346)
C17H15FN6O3

>  <MolWeight> (2,346)
370.3378032

>  <Cat> (2,346)
S5278

>  <Name> (2,346)
Tedizolid

>  <Target> (2,346)
Bacterial

>  <CAS> (2,346)
856866-72-3

>  <URL> (2,346)
http://selleckchem.com/products/.html

$$$$
S5386 7-Dehydrocholesterol.cdx
csChFnd80/07302014132D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,347)
4538

>  <Formula> (2,347)
C27H44O

>  <MolWeight> (2,347)
384.63766

>  <Cat> (2,347)
S5386

>  <Name> (2,347)
7-Dehydrocholesterol

>  <Form> (2,347)
free base

>  <CAS> (2,347)
434-16-2

$$$$
S5532 Erythromycin estolate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,348)
4539

>  <Formula> (2,348)
C52H97NO18S

>  <MolWeight> (2,348)
1056.38748

>  <Cat> (2,348)
S5532

>  <Name> (2,348)
Erythromycin estolate

>  <Target> (2,348)
ABCB11

>  <Form> (2,348)
free base

>  <CAS> (2,348)
3521-62-8

>  <URL> (2,348)
http://selleckchem.com/products/.html

$$$$
S5535 Moxifloxacin.cdx
csChFnd80/07302014132D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,349)
4540

>  <Formula> (2,349)
C21H24FN3O4

>  <MolWeight> (2,349)
401.4313632

>  <Cat> (2,349)
S5535

>  <Name> (2,349)
 Moxifloxacin

>  <Form> (2,349)
free base

>  <CAS> (2,349)
151096-09-2

$$$$
S5568 Tocofersolan.cdx
csChFnd80/07302014132D

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n
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S5616 4-Methylcatechol.cdx
csChFnd80/07302014132D

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csChFnd80/07302014132D

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54301-15-4

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

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csChFnd80/07302014132D

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csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,354)
4547

>  <Formula> (2,354)
C38H54N2O10S2

>  <MolWeight> (2,354)
762.97276

>  <Cat> (2,354)
S9500

>  <Name> (2,354)
Valbenazine tosylate

>  <Form> (2,354)
free base

>  <CAS> (2,354)
1639208-54-0

$$$$
S5054 Rifamycin sodium salt.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,355)
4548

>  <Formula> (2,355)
C37H46NNaO12

>  <MolWeight> (2,355)
719.75041

>  <Cat> (2,355)
S5054

>  <Name> (2,355)
Rifamycin sodium salt

>  <Target> (2,355)
Others

>  <CAS> (2,355)
14897-39-3

>  <URL> (2,355)
http://selleckchem.com/products/.html

$$$$
S5392 Mepivacaine.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,356)
4551

>  <Formula> (2,356)
C15H22N2O

>  <MolWeight> (2,356)
246.34798

>  <Cat> (2,356)
S5392

>  <Name> (2,356)
Mepivacaine

>  <Target> (2,356)
Sodium Channel

>  <Form> (2,356)
free base

>  <CAS> (2,356)
96-88-8 

>  <URL> (2,356)
http://selleckchem.com/products/.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/07302014132D

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4552

>  <Formula> (2,357)
C17H19F2N3O3

>  <MolWeight> (2,357)
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>  <Cat> (2,357)
S5491

>  <Name> (2,357)
Lomefloxacin

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Bacterial

>  <Form> (2,357)
free base

>  <CAS> (2,357)
98079-51-7

>  <URL> (2,357)
http://selleckchem.com/products/.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/07302014132D

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>  <Formula> (2,358)
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>  <Cat> (2,358)
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>  <Name> (2,358)
Trimebutine maleate

>  <Target> (2,358)
Lamin A Splicing

>  <CAS> (2,358)
34140-59-5

>  <URL> (2,358)
http://selleckchem.com/products/.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/07302014132D

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?0.5H2O?
M  END
>  <Mol_ID> (2,359)
4558

>  <Formula> (2,359)
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>  <MolWeight> (2,359)
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>  <Cat> (2,359)
S5703

>  <Name> (2,359)
Carvedilol Phosphate

>  <Target> (2,359)
Others

>  <Form> (2,359)
free base

>  <CAS> (2,359)
610309-89-2 

>  <URL> (2,359)
http://selleckchem.com/products/.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,360)
4560

>  <Formula> (2,360)
C127H203N45O39S3

>  <MolWeight> (2,360)
3080.44382

>  <Cat> (2,360)
P1087

>  <Name> (2,360)
Carperitide Acetate

>  <Target> (2,360)
Others

>  <Form> (2,360)
free base

>  <CAS> (2,360)
89213-87-6

>  <URL> (2,360)
http://selleckchem.com/products/.html

$$$$
S5397 Chlorhexidine.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,361)
4567

>  <Formula> (2,361)
C22H30Cl2N10

>  <MolWeight> (2,361)
505.4466

>  <Cat> (2,361)
S5397

>  <Name> (2,361)
Chlorhexidine

>  <Target> (2,361)
Bacterial

>  <Form> (2,361)
free base

>  <CAS> (2,361)
55-56-1

>  <URL> (2,361)
http://selleckchem.com/products/.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,362)
4568

>  <Formula> (2,362)
C25H33Cl2N5O2

>  <MolWeight> (2,362)
506.46782

>  <Cat> (2,362)
S5398

>  <Name> (2,362)
Nefazodone hydrochloride

>  <Target> (2,362)
5-HT Receptor

>  <Form> (2,362)
free base

>  <CAS> (2,362)
82752-99-6

>  <URL> (2,362)
http://selleckchem.com/products/.html

$$$$
S5477 Gefarnate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,363)
4569

>  <Formula> (2,363)
C27H44O2

>  <MolWeight> (2,363)
400.63706

>  <Cat> (2,363)
S5477

>  <Name> (2,363)
Gefarnate

>  <Target> (2,363)
Others

>  <Form> (2,363)
free base

>  <CAS> (2,363)
51-77-4

>  <URL> (2,363)
http://selleckchem.com/products/.html

$$$$
S9327 Carboprost.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,364)
4572

>  <Formula> (2,364)
C21H36O5

>  <MolWeight> (2,364)
368.50754

>  <Cat> (2,364)
S9327

>  <Name> (2,364)
Carboprost

>  <Form> (2,364)
free base

>  <CAS> (2,364)
35700-23-3

$$$$
S5416 Metyrapone.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,365)
4574

>  <Formula> (2,365)
C14H14N2O

>  <MolWeight> (2,365)
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>  <Cat> (2,365)
S5416

>  <Name> (2,365)
Metyrapone

>  <Target> (2,365)
"Cytochrome P450
Autophagy"

>  <Form> (2,365)
free base

>  <CAS> (2,365)
54-36-4

>  <URL> (2,365)
http://selleckchem.com/products/.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,366)
4577

>  <Formula> (2,366)
C25H26N9NaO8S2

>  <MolWeight> (2,366)
667.64921

>  <Cat> (2,366)
S5487

>  <Name> (2,366)
Cefoperazone sodium

>  <Target> (2,366)
PPARd

>  <Form> (2,366)
free base

>  <CAS> (2,366)
62893-20-3

>  <URL> (2,366)
http://selleckchem.com/products/.html

$$$$
S5488 Fluorescein.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,367)
4578

>  <Formula> (2,367)
C20H12O5

>  <MolWeight> (2,367)
332.30628

>  <Cat> (2,367)
S5488

>  <Name> (2,367)
Fluorescein

>  <Target> (2,367)
Fluorescent Dyes/Probes

>  <Form> (2,367)
free base

>  <CAS> (2,367)
153954

>  <URL> (2,367)
http://selleckchem.com/products/.html
http://selleckchem.com/products/.html

$$$$
S3623 Ceftibuten (dihydrate).cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,368)
4579

>  <Formula> (2,368)
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>  <Cat> (2,368)
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>  <Name> (2,368)
Ceftibuten (dihydrate)

>  <Synonyms> (2,368)
Sch-39720 dihydrate

>  <Target> (2,368)
Anti-infection

>  <CAS> (2,368)
118081-34-8

>  <URL> (2,368)
http://selleckchem.com/products/.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/07302014132D

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  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,369)
4580

>  <Formula> (2,369)
C6H12O6

>  <MolWeight> (2,369)
180.15588

>  <Cat> (2,369)
S5387

>  <Name> (2,369)
D-Tagatose

>  <Target> (2,369)
Others

>  <Form> (2,369)
free base

>  <CAS> (2,369)
87-81-0 

>  <URL> (2,369)
http://selleckchem.com/products/.html

$$$$
S5546 Sulfacetamide.cdx
csChFnd80/07302014132D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.3979    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    5.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    7.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1830    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    7.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    9.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,370)
4581

>  <Formula> (2,370)
C8H10N2O3S

>  <MolWeight> (2,370)
214.2416

>  <Cat> (2,370)
S5546

>  <Name> (2,370)
Sulfacetamide

>  <Target> (2,370)
Bacterial

>  <Form> (2,370)
free base

>  <CAS> (2,370)
144-80-9

>  <URL> (2,370)
http://selleckchem.com/products/.html

$$$$
S5601 Balofloxacin Dihydrate.cdx
csChFnd80/07302014132D

 30 31  0  0  0  0  0  0  0  0999 V2000
   18.2647    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2647    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4771    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4772    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3267    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3267    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5392    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4772    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2647    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8398    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    2.6124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.8398    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4151    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2026    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 11  1  0  0  0  0
  8 14  1  0  0  0  0
  7 17  2  0  0  0  0
  6 18  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,371)
4583

>  <Formula> (2,371)
C20H28FN3O6

>  <MolWeight> (2,371)
425.4512232

>  <Cat> (2,371)
S5601

>  <Name> (2,371)
Balofloxacin Dihydrate

>  <Target> (2,371)
PPARD

>  <Form> (2,371)
free base

>  <CAS> (2,371)
151060-21-8

>  <URL> (2,371)
http://selleckchem.com/products/.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/07302014132D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0763    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535    5.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.3848    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9391    5.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9365    6.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6411    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1965    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9726    4.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4429    6.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
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 10 12  2  0  0  0  0
 11 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
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 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,372)
4592

>  <Formula> (2,372)
C14H9N4NaO5

>  <MolWeight> (2,372)
336.23483

>  <Cat> (2,372)
S5478

>  <Name> (2,372)
Dantrolene sodium

>  <Synonyms> (2,372)
"sodium;3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-oxo-4H-imidazol-2-olate
DANTROLENE S

>  <Target> (2,372)
calcium channel

>  <Form> (2,372)
free base

>  <CAS> (2,372)
14663-23-1

>  <URL> (2,372)
http://selleckchem.com/products/.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/07302014132D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2621    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    4.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
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  5 10  1  0  0  0  0
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 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,373)
4594

>  <Formula> (2,373)
C17H26N2O

>  <MolWeight> (2,373)
274.40114

>  <Cat> (2,373)
S5504

>  <Name> (2,373)
Ropivacaine

>  <Target> (2,373)
Potassium Channel

>  <CAS> (2,373)
84057-95-4

>  <URL> (2,373)
http://selleckchem.com/products/.html

$$$$
S5619 Betahistine.cdx
csChFnd80/07302014132D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
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  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,374)
4596

>  <Formula> (2,374)
C8H12N2

>  <MolWeight> (2,374)
136.19428

>  <Cat> (2,374)
S5619

>  <Name> (2,374)
Betahistine

>  <Target> (2,374)
Histamine Receptor

>  <Form> (2,374)
free base

>  <CAS> (2,374)
5638-76-6

>  <URL> (2,374)
http://selleckchem.com/products/.html

$$$$
S5637 Cefotiam Hexetil Hydrochloride.cdx
csChFnd80/07302014132D

 49 51  0  0  0  0  0  0  0  0999 V2000
    8.9108    7.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108    8.4398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1536    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696    7.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    8.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1527    9.1568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3839    7.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1536    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797    6.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    9.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4038    8.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5963    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9412    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    9.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8055    7.0059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1560   10.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    7.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0195    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5785    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    9.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2943    6.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1657    4.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (2,375)
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>  <MolWeight> (2,375)
768.75566

>  <Cat> (2,375)
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>  <Name> (2,375)
Cefotiam Hexetil Hydrochloride

>  <Target> (2,375)
Others

>  <Form> (2,375)
free base

>  <CAS> (2,375)
95789-30-3

>  <URL> (2,375)
http://selleckchem.com/products/.html

$$$$
S5638 Cefozopran hydrochloride.cdx
csChFnd80/07302014132D

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4598

>  <Formula> (2,376)
C19H18ClN9O5S2

>  <MolWeight> (2,376)
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>  <Cat> (2,376)
S5638

>  <Name> (2,376)
Cefozopran hydrochloride

>  <Target> (2,376)
Others

>  <Form> (2,376)
free base

>  <CAS> (2,376)
113981-44-5

>  <URL> (2,376)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/07302014132D

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>  <Formula> (2,377)
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>  <MolWeight> (2,377)
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>  <Cat> (2,377)
S9046

>  <Name> (2,377)
Berberine

>  <Form> (2,377)
free base

>  <CAS> (2,377)
2086-83-1

$$$$
S5653 Indigo carmine.cdx
csChFnd80/07302014132D

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>  <Formula> (2,378)
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>  <MolWeight> (2,378)
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>  <Cat> (2,378)
S5653

>  <Name> (2,378)
Indigo carmine

>  <Target> (2,378)
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>  <Form> (2,378)
free base

>  <CAS> (2,378)
860-22-0

>  <URL> (2,378)
http://selleckchem.com/products/.html

$$$$
S5710 Ambroxol.cdx
csChFnd80/07302014132D

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Ambroxol

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18683-91-5

>  <URL> (2,379)
http://selleckchem.com/products/.html

$$$$
S9010 Bevirimat.cdx
csChFnd80/07302014132D

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>  <MolWeight> (2,380)
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>  <Name> (2,380)
Bevirimat

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free base

>  <CAS> (2,380)
174022-42-5

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/07302014132D

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Ammonium lactate

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Nucleoprotein (Rift valley fever virus (STRA

>  <Form> (2,381)
free base

>  <CAS> (2,381)
515-98-0

>  <URL> (2,381)
http://selleckchem.com/products/.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/07302014132D

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4629

>  <Formula> (2,382)
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>  <MolWeight> (2,382)
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>  <Cat> (2,382)
S5649

>  <Name> (2,382)
Hydroxyzine pamoate

>  <Target> (2,382)
H1-receptor

>  <Form> (2,382)
free base

>  <CAS> (2,382)
10246-75-0

>  <URL> (2,382)
http://selleckchem.com/products/.html

$$$$
S5660 Clodronate disodium tetrahydrate.cdx
csChFnd80/07302014132D

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    2.8875    4.9146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8674    4.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   25.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   25.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,383)
4630

>  <Formula> (2,383)
CH10Cl2Na2O10P2

>  <MolWeight> (2,383)
360.917162

>  <Cat> (2,383)
S5660

>  <Name> (2,383)
Clodronate disodium tetrahydrate

>  <Target> (2,383)
Others

>  <Form> (2,383)
free base

>  <CAS> (2,383)
88416-50-6

>  <URL> (2,383)
http://selleckchem.com/products/.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/07302014132D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.9605    4.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    4.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3327    5.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    6.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2760    3.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6182    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6082    1.7146    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8935    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
  1  4  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> (2,384)
4632

>  <Formula> (2,384)
C13H22N4O3S

>  <MolWeight> (2,384)
314.40378

>  <Cat> (2,384)
S5662

>  <Name> (2,384)
Ranitidine

>  <Target> (2,384)
Histamine Receptor

>  <Form> (2,384)
free base

>  <CAS> (2,384)
66357-35-5

>  <URL> (2,384)
http://selleckchem.com/products/.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/07302014132D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6255    2.8446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4131    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    4.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0600    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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  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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 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> (2,385)
4633

>  <Formula> (2,385)
C18H24ClNO

>  <MolWeight> (2,385)
305.84226

>  <Cat> (2,385)
S5664

>  <Name> (2,385)
Orphenadrine Hydrochloride

>  <Target> (2,385)
Others

>  <Form> (2,385)
free base

>  <CAS> (2,385)
341-69-5

>  <URL> (2,385)
http://selleckchem.com/products/.html

$$$$
S9339 S-(-)-Cotinine.cdx
csChFnd80/07302014132D

 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
    0.0000    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
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 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,386)
4639

>  <Formula> (2,386)
C10H12N2O

>  <MolWeight> (2,386)
176.21508

>  <Cat> (2,386)
S9339

>  <Name> (2,386)
S-(-)-Cotinine

>  <Form> (2,386)
free base

>  <CAS> (2,386)
486-56-6

$$$$
S4281 Tasimelteon.cdx
csChFnd80/07302014132D

 18 20  0  0  0  0  0  0  0  0999 V2000
    6.7552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3022    2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2994    0.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    5.4141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4621    5.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    6.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  1  2  0  0  0  0
  2  3  2  0  0  0  0
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  4  6  2  0  0  0  0
 10  4  1  1  0  0  0
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 11 10  1  0  0  0  0
 10 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,387)
4665

>  <Formula> (2,387)
C15H19NO2

>  <MolWeight> (2,387)
245.31686

>  <Cat> (2,387)
S4281

>  <Name> (2,387)
Tasimelteon

>  <Target> (2,387)
Melatonin Receptor

>  <Form> (2,387)
free base

>  <CAS> (2,387)
609799-22-6  

>  <URL> (2,387)
http://selleckchem.com/products/.html

$$$$
S5010 Indometacin Sodium.cdx
csChFnd80/07302014132D

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    8.3023    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6408    6.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    7.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6343    4.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4607    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943    8.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    6.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0626    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    5.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8545    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5565    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 13  1  0  0  0  0
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 23 24  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,388)
4666

>  <Formula> (2,388)
C19H21ClNNaO7

>  <MolWeight> (2,388)
433.81531

>  <Cat> (2,388)
S5010

>  <Name> (2,388)
Indometacin Sodium

>  <Target> (2,388)
Others

>  <Form> (2,388)
sodium salt trihydrate 

>  <CAS> (2,388)
74252-25-8

>  <URL> (2,388)
http://selleckchem.com/products/.html

$$$$
S5067 Losartan.cdx
csChFnd80/07302014132D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4586    4.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6190    2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6647    3.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730    6.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132    2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    7.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6103    1.3297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,389)
4667

>  <Formula> (2,389)
C22H23ClN6O

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422.91062

>  <Cat> (2,389)
S5067

>  <Name> (2,389)
Losartan

>  <Target> (2,389)
Angiotensin Receptor

>  <Form> (2,389)
free base

>  <CAS> (2,389)
114798-26-4

>  <URL> (2,389)
http://selleckchem.com/products/.html

$$$$
S5217 Arformoterol Tartrate.cdx
csChFnd80/07302014132D

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>  <Mol_ID> (2,390)
4669

>  <Formula> (2,390)
C23H30N2O10

>  <MolWeight> (2,390)
494.4917

>  <Cat> (2,390)
S5217

>  <Name> (2,390)
Arformoterol Tartrate

>  <Synonyms> (2,390)
(R,R)-Formoterol

>  <Target> (2,390)
Others

>  <Form> (2,390)
Tartrate

>  <CAS> (2,390)
200815-49-2

>  <URL> (2,390)
http://selleckchem.com/products/.html

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,391)
4670

>  <Formula> (2,391)
C43H44ClFN4O11S3

>  <MolWeight> (2,391)
943.4760632

>  <Cat> (2,391)
S5241

>  <Name> (2,391)
Lapatinib ditosylate monohydrate

>  <Synonyms> (2,391)
Tykerb Ditosylate

>  <Target> (2,391)
Others

>  <Form> (2,391)
ditosylate monohydrate

>  <CAS> (2,391)
388082-78-8

>  <URL> (2,391)
http://selleckchem.com/products/.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/07302014132D

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Dasatinib hydrochloride

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BMS 354825 hydrochloride

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Abl/Src

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hydrochloride 

>  <CAS> (2,392)
854001-07-3

>  <URL> (2,392)
http://selleckchem.com/products/.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/07302014132D

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>  <Formula> (2,393)
C26H33ClN2O5

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>  <Cat> (2,393)
S5728

>  <Name> (2,393)
Delapril Hydrochloride

>  <Target> (2,393)
RXRA

>  <Form> (2,393)
hydrochloride 

>  <CAS> (2,393)
83435-67-0 

>  <URL> (2,393)
http://selleckchem.com/products/.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/07302014132D

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>  <Formula> (2,394)
C49H55N9O7

>  <MolWeight> (2,394)
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>  <Cat> (2,394)
S5652

>  <Name> (2,394)
Elbasvir

>  <Synonyms> (2,394)
MK8742

>  <Target> (2,394)
HCV Protease

>  <Form> (2,394)
free base

>  <CAS> (2,394)
1370468-36-2

>  <URL> (2,394)
http://selleckchem.com/products/elbasvir.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,395)
4677

>  <Formula> (2,395)
C24H28N2O3

>  <MolWeight> (2,395)
392.49072

>  <Cat> (2,395)
S5654

>  <Name> (2,395)
Indacaterol

>  <Synonyms> (2,395)
N/A

>  <Target> (2,395)
Adrenergic Receptor

>  <Form> (2,395)
free base

>  <CAS> (2,395)
312753-06-3

>  <URL> (2,395)
http://selleckchem.com/products/indacaterol.html

$$$$
S5655 Venlafaxine.cdx
csChFnd80/07302014132D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,396)
4678

>  <Formula> (2,396)
C17H27NO2

>  <MolWeight> (2,396)
277.40178

>  <Cat> (2,396)
S5655

>  <Name> (2,396)
Venlafaxine

>  <Synonyms> (2,396)
Wy 45030

>  <Target> (2,396)
5-HT Receptor

>  <CAS> (2,396)
93413-69-5

>  <URL> (2,396)
http://selleckchem.com/products/venlafaxine.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/07302014132D

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 15  3  2  0  0  0  0
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 10  4  1  0  0  0  0
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 19  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,397)
4679

>  <Formula> (2,397)
C22H24N3NaO7S

>  <MolWeight> (2,397)
497.49663

>  <Cat> (2,397)
S5657

>  <Name> (2,397)
Ertapenem sodium

>  <Synonyms> (2,397)
MK826

>  <Target> (2,397)
Anti-infection

>  <Form> (2,397)
sodium salt

>  <CAS> (2,397)
153773-82-1

>  <URL> (2,397)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5659 Emedastine.cdx
csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,398)
4680

>  <Formula> (2,398)
C17H26N4O

>  <MolWeight> (2,398)
302.41454

>  <Cat> (2,398)
S5659

>  <Name> (2,398)
Emedastine

>  <Synonyms> (2,398)
N/A

>  <Target> (2,398)
Histamine Receptor

>  <Form> (2,398)
free base

>  <CAS> (2,398)
87233-61-2

>  <URL> (2,398)
http://selleckchem.com/products/emedastine.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/07302014132D

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CDK

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free base

>  <CAS> (2,399)
6533-00-2 

>  <URL> (2,399)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/07302014132D

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COX

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free base

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169590-41-4 

>  <URL> (2,400)
http://selleckchem.com/products/deracoxib.html

$$$$
S5714 lurasidone.cdx
csChFnd80/07302014132D

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>  <MolWeight> (2,401)
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lurasidone

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SM-13496

>  <Target> (2,401)
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free base

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367514-87-2

>  <URL> (2,401)
http://selleckchem.com/products/lurasidone.html

$$$$
S5716 Abemaciclib.cdx
csChFnd80/07302014132D

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>  <Cat> (2,402)
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>  <Name> (2,402)
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>  <CAS> (2,402)
1231929-97-7 

>  <URL> (2,402)
http://selleckchem.com/products/abemaciclib.html

$$$$
Tamsulosin.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,403)
4690

>  <Formula> (2,403)
C20H28N2O5S

>  <MolWeight> (2,403)
408.51172

>  <Cat> (2,403)
S1435

>  <Name> (2,403)
Tamsulosin

>  <Target> (2,403)
alpha1 adrenoreceptor

>  <CAS> (2,403)
106133-20-4

>  <URL> (2,403)
https://www.selleckchem.com/products/Tamsulosin-hydrochloride.html

$$$$
S5476 Rolapitant.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,404)
4691

>  <Formula> (2,404)
C25H26F6N2O2

>  <MolWeight> (2,404)
500.4765592

>  <Cat> (2,404)
S5476

>  <Name> (2,404)
Rolapitant

>  <Target> (2,404)
NK1-receptor

>  <CAS> (2,404)
552292-08-7

>  <URL> (2,404)
https://www.selleckchem.com/products/rolapitant.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,405)
4694

>  <Formula> (2,405)
C21H19N3O5

>  <MolWeight> (2,405)
393.39266

>  <Cat> (2,405)
S5667

>  <Name> (2,405)
Fruquintinib

>  <Target> (2,405)
VEGFRs

>  <CAS> (2,405)
1194506-26-7

>  <URL> (2,405)
https://www.selleckchem.com/products/fruquintinib.html

$$$$

csChFnd80/07302014132D

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>  <Mol_ID> (2,406)
4697

>  <Formula> (2,406)
C21H20FN3O6S

>  <MolWeight> (2,406)
461.4634032

>  <Cat> (2,406)
S2071

>  <Name> (2,406)
Prulifloxacin (NM441, AF 3013)

>  <Synonyms> (2,406)
N/A

>  <Target> (2,406)
Others

>  <Form> (2,406)
Free Base

>  <CAS> (2,406)
123447-62-1

>  <URL> (2,406)
http://www.selleckchem.com/products/prulifloxacin-pruvel.html

$$$$

csChFnd80/07302014132D

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>  <Mol_ID> (2,407)
4698

>  <Formula> (2,407)
C16H23ClN2O3R

>  <MolWeight> (2,407)
326.81842

>  <Cat> (2,407)
S2083

>  <Name> (2,407)
Procaterol HCl

>  <Synonyms> (2,407)
OPC-2009

>  <Target> (2,407)
Adrenergic Receptor

>  <Form> (2,407)
hydrochloride

>  <CAS> (2,407)
62929-91-3

>  <URL> (2,407)
http://www.selleckchem.com/products/procaterol-hcl.html

$$$$

csChFnd80/07302014132D

 32 32  0  0  0  0  0  0  0  0999 V2000
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    0.0000    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2501    8.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053   10.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 17 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,408)
4700

>  <Formula> (2,408)
C20H34AuO9PS

>  <MolWeight> (2,408)
678.483871

>  <Cat> (2,408)
S4307

>  <Name> (2,408)
Auranofin

>  <Synonyms> (2,408)
SKF39162

>  <Target> (2,408)
Others

>  <Form> (2,408)
Free Base

>  <CAS> (2,408)
34031-32-8

>  <URL> (2,408)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/07302014132D

 49 54  0  0  0  0  0  0  0  0999 V2000
    9.5584    8.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  8  1  0  0  0  0
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 18 19  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
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 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  2  0  0  0  0
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 38 42  1  0  0  0  0
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 40 43  1  0  0  0  0
 40 41  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
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M  END
>  <Mol_ID> (2,409)
4701

>  <Formula> (2,409)
C33H44BrN5O8S

>  <MolWeight> (2,409)
750.70016

>  <Cat> (2,409)
S4309

>  <Name> (2,409)
Bromocriptine Mesylate

>  <Synonyms> (2,409)
N/A

>  <Target> (2,409)
Others

>  <Form> (2,409)
Mesylate

>  <CAS> (2,409)
22260-51-1

>  <URL> (2,409)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/07302014132D

 49 52  0  0  0  0  0  0  0  0999 V2000
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 41 36  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 43 46  2  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
>  <Mol_ID> (2,410)
4707

>  <Formula> (2,410)
C29H27ClN2O14S

>  <MolWeight> (2,410)
695.04768

>  <Cat> (2,410)
S4331

>  <Name> (2,410)
Meclocycline Sulfosalicylate 

>  <Synonyms> (2,410)
N/A

>  <Target> (2,410)
Others

>  <Form> (2,410)
sulfosalicylate

>  <CAS> (2,410)
73816-42-9

>  <URL> (2,410)
http://www.selleckchem.com/products/meclocycline-sulfosalicylate.html

$$$$

csChFnd80/07302014132D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.4000    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    4.4173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    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
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,411)
4709

>  <Formula> (2,411)
C11H18ClNO3

>  <MolWeight> (2,411)
247.71852

>  <Cat> (2,411)
S4338

>  <Name> (2,411)
Methoxamine HCl

>  <Synonyms> (2,411)
Vasoxine HCl

>  <Target> (2,411)
Others

>  <Form> (2,411)
Hydrochloride

>  <CAS> (2,411)
61-16-5

>  <URL> (2,411)
http://www.selleckchem.com/products/methoxamine-hcl.html

$$$$

csChFnd80/07302014132D

 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> (2,412)
4723

>  <Formula> (2,412)
C9H7NO

>  <MolWeight> (2,412)
145.15798

>  <Cat> (2,412)
S4547

>  <Name> (2,412)
8-Hydroxyquinoline

>  <Synonyms> (2,412)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (2,412)
Anti-infection

>  <Form> (2,412)
Free Base

>  <CAS> (2,412)
148-24-3

>  <URL> (2,412)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/07302014132D

 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> (2,413)
4731

>  <Formula> (2,413)
C29H37N7O5S

>  <MolWeight> (2,413)
595.71298

>  <Cat> (2,413)
S5078

>  <Name> (2,413)
Osimertinib mesylate

>  <Synonyms> (2,413)
AZD9291 mesylate

>  <Target> (2,413)
EGFR

>  <Form> (2,413)
mesylate

>  <CAS> (2,413)
1421373-66-1

>  <URL> (2,413)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/07302014132D

 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> (2,414)
4733

>  <Formula> (2,414)
C14H14O3

>  <MolWeight> (2,414)
230.25916

>  <Cat> (2,414)
S5177

>  <Name> (2,414)
Naproxen

>  <Synonyms> (2,414)
N/A

>  <Target> (2,414)
COX

>  <Form> (2,414)
Free Base

>  <CAS> (2,414)
22204-53-1

>  <URL> (2,414)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/07302014132D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.0999    5.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    4.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    5.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099    2.7040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    6.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    7.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    9.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    3.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1807    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6595    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597    0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
  9 13  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
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,415)
4735

>  <Formula> (2,415)
C18H30N2O4S

>  <MolWeight> (2,415)
370.5068

>  <Cat> (2,415)
S5179

>  <Name> (2,415)
Ropivacaine Mesilate

>  <Synonyms> (2,415)
Ropivacaine Mesylate

>  <Target> (2,415)
Others

>  <Form> (2,415)
Mesilate

>  <CAS> (2,415)
854056-07-8

>  <URL> (2,415)
http://www.selleckchem.com/products/ropivacaine-mesilate.html

$$$$

csChFnd80/07302014132D

 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
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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> (2,416)
4737

>  <Formula> (2,416)
C6H10N2O5

>  <MolWeight> (2,416)
190.154

>  <Cat> (2,416)
S5301

>  <Name> (2,416)
Carglumic Acid

>  <Synonyms> (2,416)
Carbamylglutamic acid, Carbamino-L-glutamic acid, Ureidoglutaric acid, N-Carbamylglutamate

>  <Target> (2,416)
Others

>  <Form> (2,416)
Free Base

>  <CAS> (2,416)
1188-38-1

>  <URL> (2,416)
http://www.selleckchem.com/products/carglumic-acid.html

$$$$

csChFnd80/07302014132D

 53 57  0  0  0  0  0  0  0  0999 V2000
   12.7774   11.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7774   10.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3805   11.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1021   12.0512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200    9.7709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3703   10.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892   12.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9747   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145   12.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5266   13.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5581    8.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3845    9.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435   12.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0071   10.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9647   11.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6256    7.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9287    8.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0535   13.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6726   10.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0637    6.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060   12.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244   14.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1312    5.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369   11.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   13.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5693    3.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   11.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   13.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    2.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9399    3.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2364    2.7890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9350    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750    1.5037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9529    3.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    0.5716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2627    1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    4.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5533   12.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    0.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    5.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  6  0  0  0
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 13 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 26  1  1  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 36  1  0  0  0  0
 34 42  1  1  0  0  0
 35 40  2  0  0  0  0
 35 39  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  2  0  0  0  0
 46 51  2  0  0  0  0
 47 52  2  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Mol_ID> (2,417)
4739

>  <Formula> (2,417)
C32H38N4O12S3

>  <MolWeight> (2,417)
766.85872

>  <Cat> (2,417)
S5406

>  <Name> (2,417)
Sultamicillin Tosylate

>  <Synonyms> (2,417)
N/A

>  <Target> (2,417)
Anti-infection

>  <Form> (2,417)
Tosylate

>  <CAS> (2,417)
83105-70-8

>  <URL> (2,417)
http://www.selleckchem.com/products/sultamicillin-tosylate.html

$$$$

csChFnd80/07302014132D

 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
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   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> (2,418)
4740

>  <Formula> (2,418)
C19H17N4NaO2S

>  <MolWeight> (2,418)
388.41865

>  <Cat> (2,418)
S5502

>  <Name> (2,418)
Ilaprazole sodium

>  <Synonyms> (2,418)
IY-81149 sodium

>  <Target> (2,418)
Proton Pump

>  <Form> (2,418)
Sodium Salt

>  <CAS> (2,418)
172152-50-0

>  <URL> (2,418)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/07302014132D

 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
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    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
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    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> (2,419)
4742

>  <Formula> (2,419)
C13H12Cl2O4

>  <MolWeight> (2,419)
303.13798

>  <Cat> (2,419)
S5561

>  <Name> (2,419)
Ethacrynic Acid

>  <Synonyms> (2,419)
N/A

>  <Target> (2,419)
Others

>  <Form> (2,419)
Free Base

>  <CAS> (2,419)
58-54-8

>  <URL> (2,419)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/07302014132D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,420)
4748

>  <Formula> (2,420)
C17H18N3NaO3S

>  <MolWeight> (2,420)
367.39789

>  <Cat> (2,420)
S5658

>  <Name> (2,420)
Omeprazole Sodium

>  <Synonyms> (2,420)
N/A

>  <Target> (2,420)
Proton Pump

>  <Form> (2,420)
Sodium Salt

>  <CAS> (2,420)
95510-70-6

>  <URL> (2,420)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/07302014132D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2935    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0607    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    4.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335    4.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
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  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,421)
4750

>  <Formula> (2,421)
C16H26ClNO3

>  <MolWeight> (2,421)
315.83554

>  <Cat> (2,421)
S5666

>  <Name> (2,421)
Moxisylyte hydrochloride

>  <Synonyms> (2,421)
thymoxamine hydrochloride

>  <Target> (2,421)
Adrenergic Receptor

>  <Form> (2,421)
hydrochloride

>  <CAS> (2,421)
964-52-3

>  <URL> (2,421)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/07302014132D

 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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    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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   10.9119    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.7586    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 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> (2,422)
4751

>  <Formula> (2,422)
C18H24ClNO3

>  <MolWeight> (2,422)
337.84106

>  <Cat> (2,422)
S5669

>  <Name> (2,422)
Isoxsuprine hydrochloride

>  <Synonyms> (2,422)
N/A

>  <Target> (2,422)
Adrenergic Receptor

>  <Form> (2,422)
hydrochloride

>  <CAS> (2,422)
579-56-6

>  <URL> (2,422)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/07302014132D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,423)
4752

>  <Formula> (2,423)
C16H21Cl2N3

>  <MolWeight> (2,423)
326.26404

>  <Cat> (2,423)
S5670

>  <Name> (2,423)
Chloropyramine hydrochloride

>  <Synonyms> (2,423)
Halopyramine hydrochloride

>  <Target> (2,423)
Histamine Receptor

>  <Form> (2,423)
hydrochloride

>  <CAS> (2,423)
6170-42-9

>  <URL> (2,423)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/07302014132D

 76 79  0  0  0  0  0  0  0  0999 V2000
    4.8925    7.2811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2811    7.2811    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.9766    8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991    9.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    8.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    9.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088   10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    9.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    8.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   12.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   12.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    9.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3134    9.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3861   10.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7013   10.1542    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  2 33  1  0  0  0  0
 67 70  1  0  0  0  0
  2 15  1  0  0  0  0
 70 71  1  0  0  0  0
 32 34  1  0  0  0  0
 69 72  1  0  0  0  0
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 34 35  2  0  0  0  0
 73 74  1  0  0  0  0
 15 16  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,424)
4753

>  <Formula> (2,424)
C58H80Cl2N2O14

>  <MolWeight> (2,424)
1100.1668

>  <Cat> (2,424)
S5673

>  <Name> (2,424)
Mivacurium chloride

>  <Synonyms> (2,424)
N/A

>  <Target> (2,424)
Others

>  <Form> (2,424)
chloride

>  <CAS> (2,424)
106861-44-3

>  <URL> (2,424)
http://www.selleckchem.com/products/mivacurium-chloride.html

$$$$

csChFnd80/07302014132D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.2886    9.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    7.9130    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.5010   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7134    9.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8637    9.3130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6157    8.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
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  5 26  1  1  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  6  0  0  0
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 11 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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 20 23  2  0  0  0  0
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 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,425)
4756

>  <Formula> (2,425)
C20H24N2O6S

>  <MolWeight> (2,425)
420.47936

>  <Cat> (2,425)
S5679

>  <Name> (2,425)
Dolasetron Mesylate

>  <Synonyms> (2,425)
Anzemet hydrate

>  <Target> (2,425)
5-HT Receptor

>  <Form> (2,425)
Mesylate

>  <CAS> (2,425)
115956-13-3

>  <URL> (2,425)
http://www.selleckchem.com/products/dolasetron-mesylate.html

$$$$

csChFnd80/07302014132D

 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
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   18.9082   14.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0856    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  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> (2,426)
4758

>  <Formula> (2,426)
C22H40N2O12S

>  <MolWeight> (2,426)
556.6242

>  <Cat> (2,426)
S5683

>  <Name> (2,426)
Isoproterenol sulfate dihydrate

>  <Synonyms> (2,426)
N/A

>  <Target> (2,426)
Adrenergic Receptor

>  <Form> (2,426)
dihydrate

>  <CAS> (2,426)
299-95-6

>  <URL> (2,426)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/07302014132D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0787    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8783    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2883    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2883    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6176    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  1  0  0  0
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  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
  4 10  1  0  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
  6 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 16 21  1  1  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
  3 29  1  6  0  0  0
M  END
>  <Mol_ID> (2,427)
4760

>  <Formula> (2,427)
C22H29FO4

>  <MolWeight> (2,427)
376.4616632

>  <Cat> (2,427)
S5685

>  <Name> (2,427)
Desoximetasone

>  <Synonyms> (2,427)
Desoxymethasone, Desoximetasonum

>  <Target> (2,427)
Glucocorticoid Recep

>  <Form> (2,427)
Free Base

>  <CAS> (2,427)
382-67-2

>  <URL> (2,427)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/07302014132D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7815    3.9508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8533    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    3.7148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,428)
4766

>  <Formula> (2,428)
C15H23ClN2O

>  <MolWeight> (2,428)
282.80892

>  <Cat> (2,428)
S5693

>  <Name> (2,428)
Levomilnacipran Hydrochloride

>  <Synonyms> (2,428)
N/A

>  <Target> (2,428)
5-HT Receptor

>  <Form> (2,428)
Hydrochloride

>  <CAS> (2,428)
175131-60-9

>  <URL> (2,428)
http://www.selleckchem.com/products/levomilnacipran-hydrochloride.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,429)
4767

>  <Formula> (2,429)
C61H93N19O15S

>  <MolWeight> (2,429)
1364.57442

>  <Cat> (2,429)
S5695

>  <Name> (2,429)
Icatibant Acetate

>  <Synonyms> (2,429)
N/A

>  <Target> (2,429)
Others

>  <Form> (2,429)
Acetate

>  <CAS> (2,429)
138614-30-9

>  <URL> (2,429)
http://www.selleckchem.com/products/icatibant-acetate.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,430)
4770

>  <Formula> (2,430)
C19H24N2O6

>  <MolWeight> (2,430)
376.40366

>  <Cat> (2,430)
S5698

>  <Name> (2,430)
Ketorolac tromethamine salt

>  <Synonyms> (2,430)
N/A

>  <Target> (2,430)
COX

>  <Form> (2,430)
tromethamine salt

>  <CAS> (2,430)
74103-07-4

>  <URL> (2,430)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/07302014132D

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    7.2599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4748    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3392    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4797    2.0958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6446    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7640    5.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5443    3.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.1281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9143    5.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4894    5.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1194    3.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945    3.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    4.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  6  0  0  0
 10  3  1  0  0  0  0
  4  7  1  0  0  0  0
 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
  9  5  2  0  0  0  0
 14  6  1  0  0  0  0
  8 13  1  1  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
 12 19  1  0  0  0  0
 22 13  1  0  0  0  0
 14 23  1  1  0  0  0
 19 20  1  0  0  0  0
 19 25  1  6  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
 21 28  1  1  0  0  0
 24 22  1  0  0  0  0
 24 26  1  6  0  0  0
 29 27  1  0  0  0  0
 15 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,431)
4772

>  <Formula> (2,431)
C23H36O7

>  <MolWeight> (2,431)
424.52774

>  <Cat> (2,431)
S5713

>  <Name> (2,431)
Pravastatin

>  <Synonyms> (2,431)
N/A

>  <Target> (2,431)
HMG-CoA Reductase

>  <Form> (2,431)
Free Base

>  <CAS> (2,431)
81093-37-0

>  <URL> (2,431)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/07302014132D

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9799    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405    5.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1784    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    7.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    8.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    8.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4542    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130    5.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8023    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    9.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    7.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4911    4.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6116    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   10.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8476    4.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.1822    4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1603    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606    5.6808    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  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  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 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (2,432)
4773

>  <Formula> (2,432)
C33H35FN2O5

>  <MolWeight> (2,432)
558.6398032

>  <Cat> (2,432)
S5715

>  <Name> (2,432)
atorvastatin

>  <Synonyms> (2,432)
N/A

>  <Target> (2,432)
HMG-CoA Reductase

>  <Form> (2,432)
Free Base

>  <CAS> (2,432)
110862-48-1

>  <URL> (2,432)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/07302014132D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.8908    2.7245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908    4.1706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2916    2.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0159    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916    4.1706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0159    4.8861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724    2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499    2.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0159    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1662    5.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499    4.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8931    4.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951    5.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931    2.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951    6.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    4.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    7.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    2.6850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    8.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908    5.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483    0.0248    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 26  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 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,433)
4775

>  <Formula> (2,433)
C13H12N5NaO5S2

>  <MolWeight> (2,433)
405.38465

>  <Cat> (2,433)
S5719

>  <Name> (2,433)
Ceftizoxime sodium

>  <Synonyms> (2,433)
N/A

>  <Target> (2,433)
Anti-infection

>  <Form> (2,433)
Sodium Salt

>  <CAS> (2,433)
68401-82-1

>  <URL> (2,433)
http://www.selleckchem.com/products/ceftizoxime-sodium.html

$$$$

csChFnd80/07302014132D

 60 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    3.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    2.4241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4193    3.7885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6189    3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    3.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4440    1.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4214    8.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3420    7.3896    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    8.2313    8.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1818   12.7501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4710   13.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4043   12.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6922   11.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3186   11.3503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9746   13.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2714   10.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2653   14.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6709    9.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7570   12.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5498   13.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3322   12.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250   13.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9074   12.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0326   14.5604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329   14.5735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047   11.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   10.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   13.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897   12.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877   11.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743   10.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   11.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   12.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   13.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1148   10.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3572    4.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972    5.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263    6.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7354    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2015    5.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9606    8.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2697    8.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4213    8.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8196    6.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    1.2664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    6.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5947    4.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9171    5.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 28  1  0  0  0  0
  5  4  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  7  8  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 15  1  0  0  0  0
 31 33  1  0  0  0  0
  6  5  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
  7  9  2  0  0  0  0
  4  6  1  0  0  0  0
  8 10  1  0  0  0  0
 32 37  2  0  0  0  0
 35 36  2  0  0  0  0
 36 39  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  2  0  0  0  0
 10  2  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
 19 20  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  1  3  1  0  0  0  0
 35 44  1  0  0  0  0
 14 44  1  1  0  0  0
 10 11  2  0  0  0  0
 17 45  1  6  0  0  0
 10 12  2  0  0  0  0
  2  1  1  0  0  0  0
 45 46  2  0  0  0  0
 20 21  1  0  0  0  0
 45 47  1  0  0  0  0
 21 22  1  0  0  0  0
 16 48  1  0  0  0  0
 22 23  1  0  0  0  0
 48 49  1  0  0  0  0
 23 19  1  0  0  0  0
 48 50  2  0  0  0  0
  2 13  1  0  0  0  0
 49 51  1  0  0  0  0
 19 24  1  0  0  0  0
 51 52  1  0  0  0  0
 25 52  1  0  0  0  0
  3  2  1  0  0  0  0
 52 53  2  0  0  0  0
 23 25  1  0  0  0  0
 49 54  1  1  0  0  0
 19 26  1  1  0  0  0
 23 27  1  6  0  0  0
  5 47  1  6  0  0  0
  5  7  1  1  0  0  0
  4 55  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,434)
4776

>  <Formula> (2,434)
C38H46F4N6O9S

>  <MolWeight> (2,434)
838.8652528

>  <Cat> (2,434)
S5720

>  <Name> (2,434)
Glecaprevir

>  <Synonyms> (2,434)
N/A

>  <Target> (2,434)
HCV Protease

>  <Form> (2,434)
Free Base

>  <CAS> (2,434)
1365970-03-1

>  <URL> (2,434)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/07302014132D

 23 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 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
    4.8497    5.6000    0.0000 O   0  5  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
   10.9119    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7308    3.6498    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7308    2.1185    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.6579    5.3269    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1 14  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
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,435)
4777

>  <Formula> (2,435)
C10H12CaN2Na2O8

>  <MolWeight> (2,435)
374.26842

>  <Cat> (2,435)
S5721

>  <Name> (2,435)
edetate calcium disodium

>  <Synonyms> (2,435)
EDTA calcium disodium

>  <Target> (2,435)
Others

>  <Form> (2,435)
disodium salt

>  <CAS> (2,435)
62-33-9

>  <URL> (2,435)
http://www.selleckchem.com/products/edetate-calcium-disodium.html

$$$$

csChFnd80/07302014132D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    1.2125    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    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
    0.0000    4.1999    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  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,436)
4779

>  <Formula> (2,436)
C15H12I3NO4

>  <MolWeight> (2,436)
650.97349

>  <Cat> (2,436)
S5726

>  <Name> (2,436)
Triiodothyronine

>  <Synonyms> (2,436)
T3

>  <Target> (2,436)
Others

>  <Form> (2,436)
Free Base

>  <CAS> (2,436)
 6893-02-3

>  <URL> (2,436)
http://www.selleckchem.com/products/triiodothyronine.html

$$$$

csChFnd80/07302014132D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    1.1377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  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> (2,437)
4781

>  <Formula> (2,437)
C12H19ClN2O4

>  <MolWeight> (2,437)
290.74326

>  <Cat> (2,437)
S5734

>  <Name> (2,437)
Midodrine hydrochloride

>  <Synonyms> (2,437)
N/A

>  <Target> (2,437)
Adrenergic Receptor

>  <Form> (2,437)
Hydrochloride

>  <CAS> (2,437)
43218-56-0

>  <URL> (2,437)
http://www.selleckchem.com/products/midodrine-hydrochloride.html

$$$$

csChFnd80/07302014132D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    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
  5  6  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
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  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> (2,438)
4782

>  <Formula> (2,438)
C12H18N2O4

>  <MolWeight> (2,438)
254.28232

>  <Cat> (2,438)
S5735

>  <Name> (2,438)
Midodrine

>  <Synonyms> (2,438)
N/A

>  <Target> (2,438)
Adrenergic Receptor

>  <Form> (2,438)
Free Base

>  <CAS> (2,438)
42794-76-3

>  <URL> (2,438)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/07302014132D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    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
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8384    3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2011    2.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0547    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6853    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.4615    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
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,439)
4784

>  <Formula> (2,439)
C20H24Cl2N2O3

>  <MolWeight> (2,439)
411.32216

>  <Cat> (2,439)
S5737

>  <Name> (2,439)
Diclofenac Epolamine

>  <Synonyms> (2,439)
DHEP, DIEP, diclofenac hydroxyethylpyrrolidine

>  <Target> (2,439)
Immunology & Inflamm

>  <Form> (2,439)
Epolamine

>  <CAS> (2,439)
119623-66-4

>  <URL> (2,439)
http://www.selleckchem.com/products/diclofenac-epolamine.html

$$$$

csChFnd80/07302014132D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9801    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8438    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209    2.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.8438    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2095    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.1028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0589    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1723    3.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3712    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  9  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  3  2  0  0  0  0
  9 28  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 29  1  0  0  0  0
 20 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
  7  4  1  0  0  0  0
 23 20  2  0  0  0  0
  2  5  1  0  0  0  0
  6 30  1  1  0  0  0
  5 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,440)
4785

>  <Formula> (2,440)
C22H25F2NO4

>  <MolWeight> (2,440)
405.4350064

>  <Cat> (2,440)
S5739

>  <Name> (2,440)
Nebivolol

>  <Synonyms> (2,440)
Bystolic

>  <Target> (2,440)
Adrenergic Receptor

>  <Form> (2,440)
Free Base

>  <CAS> (2,440)
118457-14-0

>  <URL> (2,440)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/07302014132D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.8496    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4248    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  2  0  0  0  0  0  0  0  0  0
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    1.2123    2.1000    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  1  1  6  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
  6  3  1  0  0  0  0
 14  8  1  0  0  0  0
 20 12  1  0  0  0  0
 19 17  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
  7 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,441)
4786

>  <Formula> (2,441)
C19H24N2O

>  <MolWeight> (2,441)
296.40666

>  <Cat> (2,441)
S5740

>  <Name> (2,441)
Palonosetron

>  <Synonyms> (2,441)
RS25259, RS 25259 197

>  <Target> (2,441)
5-HT Receptor

>  <Form> (2,441)
Free Base

>  <CAS> (2,441)
135729-61-2 

>  <URL> (2,441)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/07302014132D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.7366    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3645    3.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    2.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    5.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.4847    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710    1.6582    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  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 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
M  END
>  <Mol_ID> (2,442)
4787

>  <Formula> (2,442)
C21H25N3O2S

>  <MolWeight> (2,442)
383.5071

>  <Cat> (2,442)
S5741

>  <Name> (2,442)
Quetiapine

>  <Synonyms> (2,442)
N/A

>  <Target> (2,442)
Others

>  <Form> (2,442)
Free Base

>  <CAS> (2,442)
111974-69-7

>  <URL> (2,442)
http://www.selleckchem.com/products/quetiapine.html

$$$$

csChFnd80/07302014132D

 44 42  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    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  2  0  0  0  0
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  8 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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 26 30  2  0  0  0  0
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 28 32  2  0  0  0  0
 31 33  1  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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,443)
4788

>  <Formula> (2,443)
C26H52N6O11S

>  <MolWeight> (2,443)
656.78968

>  <Cat> (2,443)
S5742

>  <Name> (2,443)
Deferoxamine mesylate

>  <Synonyms> (2,443)
desferrioxamine B

>  <Target> (2,443)
Others

>  <Form> (2,443)
mesylate

>  <CAS> (2,443)
138-14-7

>  <URL> (2,443)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/07302014132D

 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
    2.4381    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    2.0782    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  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,444)
4794

>  <Formula> (2,444)
C17H19ClN2S

>  <MolWeight> (2,444)
318.86416

>  <Cat> (2,444)
S5749

>  <Name> (2,444)
Chlorpromazine

>  <Synonyms> (2,444)
N/A

>  <Target> (2,444)
Others

>  <Form> (2,444)
Free Base

>  <CAS> (2,444)
50-53-3

>  <URL> (2,444)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/07302014132D

 50 56  0  0  0  0  0  0  0  0999 V2000
   10.2247    5.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3099    4.1495    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0371    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8224    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1998    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4844    0.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3546    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045    2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4346    4.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8346    3.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2346    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  7  2  0  0  0  0
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  7 10  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 11  2  0  0  0  0
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  2 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  1  0  0  0
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 22 21  1  6  0  0  0
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 27 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 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 41 49  1  1  0  0  0
 42 50  1  6  0  0  0
M  END
>  <Mol_ID> (2,445)
4796

>  <Formula> (2,445)
C34H41N5O8S

>  <MolWeight> (2,445)
679.78304

>  <Cat> (2,445)
S5751

>  <Name> (2,445)
Dihydroergotamine Mesylate 

>  <Synonyms> (2,445)
Dihydroergotamine mesilate

>  <Target> (2,445)
Adrenergic Receptor

>  <Form> (2,445)
Mesylate 

>  <CAS> (2,445)
6190-39-2

>  <URL> (2,445)
http://www.selleckchem.com/products/dihydroergotamine-mesylate.html

$$$$

csChFnd80/07302014132D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1938    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2786    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0870    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3969    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,446)
4797

>  <Formula> (2,446)
C12H12N2

>  <MolWeight> (2,446)
184.23708

>  <Cat> (2,446)
S5752

>  <Name> (2,446)
Abametapir

>  <Synonyms> (2,446)
HA-44, BRN 0123183

>  <Target> (2,446)
Others

>  <Form> (2,446)
Free Base

>  <CAS> (2,446)
1762-34-1

>  <URL> (2,446)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/07302014132D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    3.3618    1.5035    0.0000 N   0  0  0  0  0  0  0  0  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 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 17 29  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,447)
4798

>  <Formula> (2,447)
C24H19FN2O3

>  <MolWeight> (2,447)
402.4176632

>  <Cat> (2,447)
S5753

>  <Name> (2,447)
Setipiprant(ACT-129968, KYTH-105)

>  <Synonyms> (2,447)
N/A

>  <Target> (2,447)
Immunology & Inflamm

>  <Form> (2,447)
Free Base

>  <CAS> (2,447)
866460-33-5

>  <URL> (2,447)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/07302014132D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  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
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,448)
4806

>  <Formula> (2,448)
C6H8O7

>  <MolWeight> (2,448)
192.12352

>  <Cat> (2,448)
S5761

>  <Name> (2,448)
Citric acid

>  <Synonyms> (2,448)
N/A

>  <Target> (2,448)
Others

>  <Form> (2,448)
Free Base

>  <CAS> (2,448)
77-92-9

>  <URL> (2,448)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/07302014132D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    4.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1000    0.0000 C   0  0  1  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
    6.0623    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    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  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  1  0  0  0
M  END
>  <Mol_ID> (2,449)
4808

>  <Formula> (2,449)
C6H12O6

>  <MolWeight> (2,449)
180.15588

>  <Cat> (2,449)
S5763

>  <Name> (2,449)
D-Mannose

>  <Synonyms> (2,449)
N/A

>  <Target> (2,449)
Others

>  <Form> (2,449)
Free Base

>  <CAS> (2,449)
3458-28-4

>  <URL> (2,449)
http://www.selleckchem.com/products/d-mannose.html

$$$$

csChFnd80/07302014132D

 28 30  0  0  0  0  0  0  0  0999 V2000
   17.0406    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.6834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.9080    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2774    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  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  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 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
 14 23  2  0  0  0  0
 18 23  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
 26 27  1  0  0  0  0
 20 26  1  0  0  0  0
 17 28  1  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,450)
4811

>  <Formula> (2,450)
C19H27N5O4

>  <MolWeight> (2,450)
389.44878

>  <Cat> (2,450)
S5766

>  <Name> (2,450)
Alfuzosin

>  <Synonyms> (2,450)
N/A

>  <Target> (2,450)
Adrenergic Receptor

>  <Form> (2,450)
Free Base

>  <CAS> (2,450)
81403-80-7

>  <URL> (2,450)
http://www.selleckchem.com/products/alfuzosin.html

$$$$

csChFnd80/07302014132D

 39 39  0  0  0  0  0  0  0  0999 V2000
   18.1773    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3897    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3275    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7524    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6902    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9648    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9027    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2653    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3897    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3275    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6021    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7524    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2774    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0772    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9648    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7524    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6902    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
 28  1  1  0  0  0  0
 29  1  1  0  0  0  0
  2  6  1  0  0  0  0
  4  2  1  0  0  0  0
 18  2  2  0  0  0  0
 17  3  2  0  0  0  0
 20  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4 21  1  6  0  0  0
 11  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
 13  7  1  0  0  0  0
  7 22  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 25  9  1  0  0  0  0
  9 14  2  0  0  0  0
 12 11  1  0  0  0  0
 11 26  1  1  0  0  0
 12 23  1  1  0  0  0
 16 13  1  0  0  0  0
 14 19  1  0  0  0  0
 27 14  1  0  0  0  0
 15 16  2  0  0  0  0
 24 16  1  0  0  0  0
 19 24  2  0  0  0  0
 34 21  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 22  1  0  0  0  0
 32 25  1  0  0  0  0
 38 27  1  0  0  0  0
 30 32  1  0  0  0  0
 33 30  1  0  0  0  0
 31 33  1  0  0  0  0
 39 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,451)
4812

>  <Formula> (2,451)
C30H53N3O6

>  <MolWeight> (2,451)
551.75832

>  <Cat> (2,451)
S5767

>  <Name> (2,451)
Aliskiren

>  <Synonyms> (2,451)
N/A

>  <Target> (2,451)
Others

>  <Form> (2,451)
Free Base

>  <CAS> (2,451)
173334-57-1

>  <URL> (2,451)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/07302014132D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6396    3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    4.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    4.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    4.6778    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0662    3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190    4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1111    4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314    4.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    6.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5518    1.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.9866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4924    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1601    0.0000    0.0000 Br  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
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
  8 19  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 21 22  1  0  0  0  0
  6  4  1  0  0  0  0
 11 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,452)
4813

>  <Formula> (2,452)
C17H22BrNO4

>  <MolWeight> (2,452)
384.26488

>  <Cat> (2,452)
S5768

>  <Name> (2,452)
Fenoterol hydrobromide

>  <Synonyms> (2,452)
Phenoterol hydrobromide

>  <Target> (2,452)
Adrenergic Receptor

>  <Form> (2,452)
hydrobromide

>  <CAS> (2,452)
1944-12-3

>  <URL> (2,452)
http://www.selleckchem.com/products/fenoterol-hydrobromide.html

$$$$

csChFnd80/07302014132D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6613    3.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    4.2313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4431    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    5.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990    4.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    3.5302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7239    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9363    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3716    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5694    1.4314    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  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  9  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,453)
4814

>  <Formula> (2,453)
C17H21NO4

>  <MolWeight> (2,453)
303.35294

>  <Cat> (2,453)
S5769

>  <Name> (2,453)
Fenoterol

>  <Synonyms> (2,453)
Phenoterol

>  <Target> (2,453)
Adrenergic Receptor

>  <Form> (2,453)
Free Base

>  <CAS> (2,453)
13392-18-2 

>  <URL> (2,453)
http://www.selleckchem.com/products/fenoterol.html

$$$$

csChFnd80/07302014132D

 10  9  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
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,454)
4815

>  <Formula> (2,454)
C6H11NOS2

>  <MolWeight> (2,454)
177.28764

>  <Cat> (2,454)
S5771

>  <Name> (2,454)
sulforaphane

>  <Synonyms> (2,454)
N/A

>  <Target> (2,454)
Nrf2

>  <Form> (2,454)
Free Base

>  <CAS> (2,454)
4478-93-7

>  <URL> (2,454)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/07302014132D

 16 18  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
    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
    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    0.0000    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    9.6995    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  2  2  0  0  0  0
  1 16  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  7  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
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 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
 13 15  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,455)
4819

>  <Formula> (2,455)
C13H11N3

>  <MolWeight> (2,455)
209.24654

>  <Cat> (2,455)
S5776

>  <Name> (2,455)
Proflavine

>  <Synonyms> (2,455)
3,6-Diaminoacridine

>  <Target> (2,455)
Anti-infection

>  <Form> (2,455)
Free Base

>  <CAS> (2,455)
92-62-6

>  <URL> (2,455)
http://www.selleckchem.com/products/proflavine.html

$$$$

csChFnd80/07302014132D

 21 21  0  0  0  0  0  0  0  0999 V2000
   14.5433    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3309    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5433    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7557    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    1.3986    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6369    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    4.2101    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 14 20  1  0  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,456)
4820

>  <Formula> (2,456)
C16H25NO4

>  <MolWeight> (2,456)
295.374

>  <Cat> (2,456)
S5778

>  <Name> (2,456)
Esmolol

>  <Synonyms> (2,456)
N/A

>  <Target> (2,456)
Adrenergic Receptor

>  <Form> (2,456)
Free Base

>  <CAS> (2,456)
81147-92-4

>  <URL> (2,456)
http://www.selleckchem.com/products/esmolol.html

$$$$

csChFnd80/07302014132D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.2659    4.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7463    4.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7463    2.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167    4.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    2.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    0.0000    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
  7  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  8  2  0  0  0  0
  9 10  2  0  0  0  0
 14  9  1  0  0  0  0
  9 11  1  0  0  0  0
 15 10  1  0  0  0  0
 11 13  2  0  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,457)
4821

>  <Formula> (2,457)
C14H22N2O3

>  <MolWeight> (2,457)
266.33608

>  <Cat> (2,457)
S5779

>  <Name> (2,457)
Trimetazidine

>  <Synonyms> (2,457)
N/A

>  <Target> (2,457)
Others

>  <Form> (2,457)
Free Base

>  <CAS> (2,457)
5011-34-7

>  <URL> (2,457)
http://www.selleckchem.com/products/trimetazidine.html

$$$$

csChFnd80/07302014132D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    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
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.1290    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
  4  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 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  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
 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  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,458)
4822

>  <Formula> (2,458)
C19H21N5O4

>  <MolWeight> (2,458)
383.40114

>  <Cat> (2,458)
S5780

>  <Name> (2,458)
Prazosin

>  <Synonyms> (2,458)
N/A

>  <Target> (2,458)
Adrenergic Receptor

>  <Form> (2,458)
Free Base

>  <CAS> (2,458)
19216-56-9

>  <URL> (2,458)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/07302014132D

 34 38  0  0  0  0  0  0  0  0999 V2000
    9.9006    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501    6.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3296    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6819    4.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809    6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8512    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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 31 33  1  0  0  0  0
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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,459)
4823

>  <Formula> (2,459)
C28H27NO4S

>  <MolWeight> (2,459)
473.58328

>  <Cat> (2,459)
S5781

>  <Name> (2,459)
Raloxifene

>  <Synonyms> (2,459)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129 

>  <Target> (2,459)
Estrogen/progestogen

>  <Form> (2,459)
Free Base

>  <CAS> (2,459)
84449-90-1

>  <URL> (2,459)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,460)
4824

>  <Formula> (2,460)
C23H25N5O5

>  <MolWeight> (2,460)
451.4751

>  <Cat> (2,460)
S5782

>  <Name> (2,460)
Doxazosin

>  <Synonyms> (2,460)
N/A

>  <Target> (2,460)
Adrenergic Receptor

>  <Form> (2,460)
Free Base

>  <CAS> (2,460)
74191-85-8

>  <URL> (2,460)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/07302014132D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,461)
4825

>  <Formula> (2,461)
C35H36ClNO3S

>  <MolWeight> (2,461)
586.18324

>  <Cat> (2,461)
S5783

>  <Name> (2,461)
Montelukast

>  <Synonyms> (2,461)
N/A

>  <Target> (2,461)
LTR

>  <Form> (2,461)
Free Base

>  <CAS> (2,461)
158966-92-8

>  <URL> (2,461)
http://www.selleckchem.com/products/montelukast.html

$$$$

csChFnd80/07302014132D

102111  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,462)
4826

>  <Formula> (2,462)
C66H75Cl2N9O24

>  <MolWeight> (2,462)
1449.2536

>  <Cat> (2,462)
S5784

>  <Name> (2,462)
Vancomycin

>  <Synonyms> (2,462)
N/A

>  <Target> (2,462)
Anti-infection

>  <Form> (2,462)
Free Base

>  <CAS> (2,462)
1404-90-6

>  <URL> (2,462)
http://www.selleckchem.com/products/vancomycin.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,463)
4827

>  <Formula> (2,463)
C31H44N2O5S

>  <MolWeight> (2,463)
556.75646

>  <Cat> (2,463)
S5787

>  <Name> (2,463)
Dronedarone

>  <Synonyms> (2,463)
SR33589

>  <Target> (2,463)
Others

>  <Form> (2,463)
Free Base

>  <CAS> (2,463)
141626-36-0

>  <URL> (2,463)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/07302014132D

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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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    2.8000    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
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
 15  1  2  0  0  0  0
  5  2  2  0  0  0  0
 19  2  1  0  0  0  0
  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
 14  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 11  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
  9 12  1  0  0  0  0
 18 10  1  0  0  0  0
 11 17  1  0  0  0  0
 17 12  2  0  0  0  0
 13 23  2  0  0  0  0
 16 25  2  0  0  0  0
 24 16  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 20  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,464)
4830

>  <Formula> (2,464)
C22H23N5O

>  <MolWeight> (2,464)
373.45092

>  <Cat> (2,464)
S5793

>  <Name> (2,464)
Motesanib (AMG-706)

>  <Synonyms> (2,464)
N/A

>  <Target> (2,464)
VEGFR

>  <Form> (2,464)
Free Base

>  <CAS> (2,464)
453562-69-1

>  <URL> (2,464)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/07302014132D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4224    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.5864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4224    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    2.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (2,465)
4832

>  <Formula> (2,465)
C12H13N

>  <MolWeight> (2,465)
171.23832

>  <Cat> (2,465)
S5795

>  <Name> (2,465)
Rasagiline

>  <Synonyms> (2,465)
TVP-1012

>  <Target> (2,465)
MAO

>  <Form> (2,465)
Free Base

>  <CAS> (2,465)
136236-51-6

>  <URL> (2,465)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/07302014132D

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   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
    7.2746    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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  6  0  0  0
  9 10  1  0  0  0  0
  2  9  1  1  0  0  0
  5 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,466)
4834

>  <Formula> (2,466)
C8H15N3O4

>  <MolWeight> (2,466)
217.2224

>  <Cat> (2,466)
S5801

>  <Name> (2,466)
Ala-Gln

>  <Synonyms> (2,466)
l-alanyl-l-glutamine

>  <Target> (2,466)
Others

>  <Form> (2,466)
Free Base

>  <CAS> (2,466)
39537-23-0

>  <URL> (2,466)
http://www.selleckchem.com/products/ala-gln.html

$$$$

csChFnd80/07302014132D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4321    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    3.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    5.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    4.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    3.4810    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
  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
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,467)
4836

>  <Formula> (2,467)
C14H9NO4

>  <MolWeight> (2,467)
255.22556

>  <Cat> (2,467)
S5803

>  <Name> (2,467)
Alrestatin

>  <Synonyms> (2,467)
N/A

>  <Target> (2,467)
Others

>  <Form> (2,467)
Free Base

>  <CAS> (2,467)
51411-04-2

>  <URL> (2,467)
http://www.selleckchem.com/products/alrestatin.html

$$$$

csChFnd80/07302014132D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    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
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,468)
4837

>  <Formula> (2,468)
C5H10N2O2S

>  <MolWeight> (2,468)
162.2101

>  <Cat> (2,468)
S5804

>  <Name> (2,468)
N-Acetylcysteine amide

>  <Synonyms> (2,468)
N/A

>  <Target> (2,468)
Immunology & Inflamm

>  <Form> (2,468)
Free Base

>  <CAS> (2,468)
38520-57-9

>  <URL> (2,468)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/07302014132D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8699    3.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0768    2.7932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6546    2.8017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8784    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    3.4883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0768    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4477    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895    5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6268    3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355    5.3134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4329    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    1.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0960    6.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8184    2.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    4.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    6.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  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 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  6  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  1  0  0  0
 16 17  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 24  1  6  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
 11 27  1  1  0  0  0
M  END
>  <Mol_ID> (2,469)
4838

>  <Formula> (2,469)
C21H34O2

>  <MolWeight> (2,469)
318.49346

>  <Cat> (2,469)
S5805

>  <Name> (2,469)
Allopregnanolone

>  <Synonyms> (2,469)
N/A

>  <Target> (2,469)
GABA Receptor

>  <Form> (2,469)
Free Base

>  <CAS> (2,469)
516-54-1

>  <URL> (2,469)
http://www.selleckchem.com/products/allopregnanolone.html

$$$$

csChFnd80/07302014132D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0262    2.8354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    4.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    1.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8553    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   11.2706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8189    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    9.8706    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2335    2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3736    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    1.4709    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  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,470)
4840

>  <Formula> (2,470)
C20H18N2O4S

>  <MolWeight> (2,470)
382.43292

>  <Cat> (2,470)
S5807

>  <Name> (2,470)
HMN-176

>  <Synonyms> (2,470)
N/A

>  <Target> (2,470)
Others

>  <Form> (2,470)
Free Base

>  <CAS> (2,470)
173529-10-7

>  <URL> (2,470)
http://www.selleckchem.com/products/hmn-176.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,471)
4841

>  <Formula> (2,471)
C29H27F2N7O5S

>  <MolWeight> (2,471)
623.6303864

>  <Cat> (2,471)
S5808

>  <Name> (2,471)
Relugolix

>  <Synonyms> (2,471)
RVT-601, TAK-385

>  <Target> (2,471)
Estrogen/progestogen

>  <Form> (2,471)
Free Base

>  <CAS> (2,471)
737789-87-6

>  <URL> (2,471)
http://www.selleckchem.com/products/relugolix.html

$$$$

csChFnd80/07302014132D

 29 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,472)
4844

>  <Formula> (2,472)
C22H28ClNO5

>  <MolWeight> (2,472)
421.91442

>  <Cat> (2,472)
S5812

>  <Name> (2,472)
Choline Fenofibrate

>  <Synonyms> (2,472)
N/A

>  <Target> (2,472)
PPAR

>  <Form> (2,472)
Free Base

>  <CAS> (2,472)
856676-23-8

>  <URL> (2,472)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/07302014132D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,473)
4845

>  <Formula> (2,473)
C12H17N3O3S

>  <MolWeight> (2,473)
283.34668

>  <Cat> (2,473)
S5814

>  <Name> (2,473)
cariporide

>  <Synonyms> (2,473)
N/A

>  <Target> (2,473)
Sodium Channel

>  <Form> (2,473)
Free Base

>  <CAS> (2,473)
159138-80-4

>  <URL> (2,473)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,474)
4849

>  <Formula> (2,474)
C21H16FN7O

>  <MolWeight> (2,474)
401.3964432

>  <Cat> (2,474)
S5818

>  <Name> (2,474)
acalisib (GS-9820)

>  <Synonyms> (2,474)
CAL-120

>  <Target> (2,474)
PI3K

>  <Form> (2,474)
Free Base

>  <CAS> (2,474)
870281-34-8

>  <URL> (2,474)
http://www.selleckchem.com/products/acalisib-gs-9820.html

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csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,475)
4864

>  <Formula> (2,475)
C24H29N5O3

>  <MolWeight> (2,475)
435.51876

>  <Cat> (2,475)
S8772

>  <Name> (2,475)
LY 3200882 

>  <Synonyms> (2,475)
N/A

>  <Target> (2,475)
TGF-beta/Smad

>  <Form> (2,475)
Free Base

>  <CAS> (2,475)
1898283-02-7

>  <URL> (2,475)
http://www.selleckchem.com/products/ly3200882.html

$$$$

csChFnd80/07302014132D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,476)
4868

>  <Formula> (2,476)
C25H27N5O2

>  <MolWeight> (2,476)
429.51418

>  <Cat> (2,476)
S8777

>  <Name> (2,476)
Evobrutinib

>  <Synonyms> (2,476)
M-2951, MSC-2364447C

>  <Target> (2,476)
BTK

>  <Form> (2,476)
Free Base

>  <CAS> (2,476)
1415823-73-2

>  <URL> (2,476)
http://www.selleckchem.com/products/evobrutinib.html

$$$$

csChFnd80/07302014132D

 33 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,477)
4871

>  <Formula> (2,477)
C22H21F3N6O2

>  <MolWeight> (2,477)
458.4363496

>  <Cat> (2,477)
S8801

>  <Name> (2,477)
CC-90003

>  <Synonyms> (2,477)
N/A

>  <Target> (2,477)
ERK

>  <Form> (2,477)
Free Base

>  <CAS> (2,477)
1621999-82-3

>  <URL> (2,477)
http://www.selleckchem.com/products/cc-90003.html

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csChFnd80/07302014132D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,478)
4882

>  <Formula> (2,478)
C6H6N2O2

>  <MolWeight> (2,478)
138.12404

>  <Cat> (2,478)
S9449

>  <Name> (2,478)
Urocanic acid

>  <Synonyms> (2,478)
N/A

>  <Target> (2,478)
Others

>  <Form> (2,478)
Free Base

>  <CAS> (2,478)
104-98-3

>  <URL> (2,478)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/07302014132D

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   12.2136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7613    7.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0404    6.4784    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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   10.3404    5.0784    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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 18  2  1  0  0  0  0
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  9 10  2  0  0  0  0
  2 19  1  0  0  0  0
 39 40  1  0  0  0  0
 10  1  1  0  0  0  0
 40 41  1  0  0  0  0
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 38 41  1  0  0  0  0
 22 38  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
  1  6  2  0  0  0  0
 12 21  1  0  0  0  0
  8 11  1  0  0  0  0
 21 22  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 13  1  0  0  0  0
 39 43  1  0  0  0  0
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 15 43  1  0  0  0  0
  5 43  1  0  0  0  0
 27 43  1  0  0  0  0
 38 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,479)
4887

>  <Formula> (2,479)
C22H27MnN4Na3O14P2

>  <MolWeight> (2,479)
757.323061

>  <Cat> (2,479)
S9456

>  <Name> (2,479)
Mangafodipir Trisodium

>  <Synonyms> (2,479)
N/A

>  <Target> (2,479)
N/A

>  <Form> (2,479)
Trisodium

>  <CAS> (2,479)
140678-14-4

>  <URL> (2,479)
N/A

$$$$

csChFnd80/07302014132D

 48 53  0  0  0  0  0  0  0  0999 V2000
    2.3897    3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9044    5.0733    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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 38 45  1  1  0  0  0
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 31 48  1  6  0  0  0
A   47
R
M  END
>  <Mol_ID> (2,480)
4889

>  <Formula> (2,480)
C29H38N5O8RS

>  <MolWeight> (2,480)
616.70572

>  <Cat> (2,480)
S9458

>  <Name> (2,480)
Ergoloid Mesylates

>  <Synonyms> (2,480)
N/A

>  <Target> (2,480)
N/A

>  <Form> (2,480)
Mesylates

>  <CAS> (2,480)
8067-24-1

>  <URL> (2,480)
N/A

$$$$

csChFnd80/07302014132D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.5106    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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  1  5  1  0  0  0  0
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  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
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  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,481)
4890

>  <Formula> (2,481)
C11H22ClN

>  <MolWeight> (2,481)
203.75208

>  <Cat> (2,481)
S9459

>  <Name> (2,481)
Mecamylamine Hydrochloride

>  <Synonyms> (2,481)
N/A

>  <Target> (2,481)
N/A

>  <Form> (2,481)
Hydrochloride

>  <CAS> (2,481)
826-39-1

>  <URL> (2,481)
N/A

$$$$

csChFnd80/07302014132D

 19 18  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  7  1  0  0  0  0
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 17 18  1  0  0  0  0
A   19
n
M  END
>  <Mol_ID> (2,482)
4892

>  <Formula> (2,482)
C14H21NO3R

>  <MolWeight> (2,482)
251.32144

>  <Cat> (2,482)
S9461

>  <Name> (2,482)
Benzonatate

>  <Synonyms> (2,482)
N/A

>  <Target> (2,482)
N/A

>  <Form> (2,482)
Free Base

>  <CAS> (2,482)
32760-16-0

>  <URL> (2,482)
N/A

$$$$

csChFnd80/07302014132D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    8.5937    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,483)
4895

>  <Formula> (2,483)
C15H21N5O3

>  <MolWeight> (2,483)
319.35894

>  <Cat> (2,483)
S9466

>  <Name> (2,483)
Methenamine Hippurate

>  <Synonyms> (2,483)
N/A

>  <Target> (2,483)
N/A

>  <Form> (2,483)
Hippurate

>  <CAS> (2,483)
5714-73-8

>  <URL> (2,483)
N/A

$$$$

csChFnd80/07302014132D

 37 39  0  0  0  0  0  0  0  0999 V2000
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   19.6840   14.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,484)
4897

>  <Formula> (2,484)
C31H41ClFNO3

>  <MolWeight> (2,484)
530.1135432

>  <Cat> (2,484)
S9469

>  <Name> (2,484)
Haloperidol Decanoate

>  <Synonyms> (2,484)
N/A

>  <Target> (2,484)
N/A

>  <Form> (2,484)
Decanoate

>  <CAS> (2,484)
74050-97-8

>  <URL> (2,484)
N/A

$$$$

csChFnd80/07302014132D

 36 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,485)
4899

>  <Formula> (2,485)
C20H34GdN5O10

>  <MolWeight> (2,485)
661.76146

>  <Cat> (2,485)
S9471

>  <Name> (2,485)
Gadoversetamide

>  <Synonyms> (2,485)
N/A

>  <Target> (2,485)
N/A

>  <Form> (2,485)
Free Base

>  <CAS> (2,485)
131069-91-5

>  <URL> (2,485)
N/A

$$$$

csChFnd80/07302014132D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 25  5  1  0  0  0  0
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 34 25  1  0  0  0  0
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  2  9  1  0  0  0  0
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 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,486)
4915

>  <Formula> (2,486)
C30H48O6

>  <MolWeight> (2,486)
504.69852

>  <Cat> (2,486)
S9502

>  <Name> (2,486)
Madecassic acid

>  <Synonyms> (2,486)
Brahmic acid

>  <Target> (2,486)
Immunology & Inflamm

>  <Form> (2,486)
Free Base

>  <CAS> (2,486)
2438-80-4

>  <URL> (2,486)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/07302014132D

 28 32  0  0  0  0  0  0  0  0999 V2000
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   10.5890    5.5663    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
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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
  3  9  1  1  0  0  0
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  5 12  1  0  0  0  0
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  8 15  1  0  0  0  0
 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
 16 21  1  0  0  0  0
 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> (2,487)
4917

>  <Formula> (2,487)
C22H27NO2

>  <MolWeight> (2,487)
337.45528

>  <Cat> (2,487)
S9506

>  <Name> (2,487)
Danazol

>  <Synonyms> (2,487)
WIN-17757; 2,3-Isoxazolethisterone

>  <Target> (2,487)
Estrogen/progestogen

>  <Form> (2,487)
Free Base

>  <CAS> (2,487)
17230-88-5

>  <URL> (2,487)
http://www.selleckchem.com/products/danazol.html

$$$$

csChFnd80/07302014132D

 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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  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,488)
4918

>  <Formula> (2,488)
C8H11NO3

>  <MolWeight> (2,488)
169.17784

>  <Cat> (2,488)
S9507

>  <Name> (2,488)
(?)-Norepinephrine

>  <Synonyms> (2,488)
Arterenol, Levarterenol

>  <Target> (2,488)
Adrenergic Receptor

>  <Form> (2,488)
Free Base

>  <CAS> (2,488)
51-41-2

>  <URL> (2,488)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/07302014132D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.1160    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8990    1.4000    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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  4  9  2  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 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (2,489)
4919

>  <Formula> (2,489)
C11H10BrN5

>  <MolWeight> (2,489)
292.1346

>  <Cat> (2,489)
S9508

>  <Name> (2,489)
Brimonidine

>  <Synonyms> (2,489)
Bromoxidine, UK 14304

>  <Target> (2,489)
Adrenergic Receptor

>  <Form> (2,489)
Free Base

>  <CAS> (2,489)
59803-98-4

>  <URL> (2,489)
http://www.selleckchem.com/products/brimonidine.html

$$$$

csChFnd80/07302014132D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.8137    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0883    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  6 10  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 17 18  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,490)
4920

>  <Formula> (2,490)
C15H25ClN2O4S

>  <MolWeight> (2,490)
364.888

>  <Cat> (2,490)
S9509

>  <Name> (2,490)
Tiapride Hydrochloride 

>  <Synonyms> (2,490)
N/A

>  <Target> (2,490)
Dopamine Receptor

>  <Form> (2,490)
hydrochloride

>  <CAS> (2,490)
51012-33-0

>  <URL> (2,490)
http://www.selleckchem.com/products/tiapride-hydrochloride.html

$$$$

csChFnd80/07302014132D

 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
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  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  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,491)
4921

>  <Formula> (2,491)
C19H22ClN

>  <MolWeight> (2,491)
299.83768

>  <Cat> (2,491)
S9510

>  <Name> (2,491)
Protriptyline hydrochloride

>  <Synonyms> (2,491)
N/A

>  <Target> (2,491)
5-HT Receptor

>  <Form> (2,491)
hydrochloride

>  <CAS> (2,491)
1225-55-4

>  <URL> (2,491)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/07302014132D

 29 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,492)
4932

>  <Formula> (2,492)
C24H37ClN2O2

>  <MolWeight> (2,492)
421.01578

>  <Cat> (2,492)
S9566

>  <Name> (2,492)
Bepridil hydrochloride

>  <Synonyms> (2,492)
N/A

>  <Target> (2,492)
Calcium Channel

>  <Form> (2,492)
hydrochloride

>  <CAS> (2,492)
74764-40-2

>  <URL> (2,492)
http://www.selleckchem.com/products/bepridil-hydrochloride.html

$$$$

csChFnd80/07302014132D

 50 53  0  0  0  0  0  0  0  0999 V2000
   14.7338    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    5.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0972    3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003    6.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3626    6.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7974    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5629    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700    1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113    7.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    8.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5685    8.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    9.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   10.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    8.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5503    9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   11.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    7.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    9.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   10.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490   12.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    8.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   11.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2953    9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    9.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    5.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    5.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   10.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    9.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   10.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (2,493)
4933

>  <Formula> (2,493)
C36H49N5O8S

>  <MolWeight> (2,493)
711.86796

>  <Cat> (2,493)
S9567

>  <Name> (2,493)
Indinavir Sulfate

>  <Synonyms> (2,493)
Crixivan, L-735524, MK-639

>  <Target> (2,493)
HIV Protease

>  <Form> (2,493)
Sulfate

>  <CAS> (2,493)
157810-81-6

>  <URL> (2,493)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/07302014132D

 20 19  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
    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 N   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    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   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
    5.5497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 14 16  1  0  0  0  0
  4 20  1  1  0  0  0
M  END
>  <Mol_ID> (2,494)
4934

>  <Formula> (2,494)
C9H17Cl2N5O3

>  <MolWeight> (2,494)
314.16898

>  <Cat> (2,494)
S9568

>  <Name> (2,494)
Sapropterin Dihydrochloride

>  <Synonyms> (2,494)
Tetrahydrobiopterin Dihydrochloride, R-THBP Dihydrochloride

>  <Target> (2,494)
Hydroxylase

>  <Form> (2,494)
Dihydrochloride

>  <CAS> (2,494)
69056-38-8

>  <URL> (2,494)
http://www.selleckchem.com/products/sapropterin-dihydrochloride.html

$$$$

csChFnd80/07302014132D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    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
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    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
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    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    7.2746    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
    9.1000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  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
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,495)
4960

>  <Formula> (2,495)
C20H32O2

>  <MolWeight> (2,495)
304.46688

>  <Cat> (2,495)
S6185

>  <Name> (2,495)
Arachidonic acid

>  <Synonyms> (2,495)
Arachidonate

>  <Target> (2,495)
Immunology & Inflamm

>  <Form> (2,495)
free base

>  <CAS> (2,495)
506-32-1

>  <URL> (2,495)
http://www.selleck.cn/products/arachidonic-acid.html

$$$$

csChFnd80/07302014132D

  8  7  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
    2.4249    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    0.0000    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  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> (2,496)
4975

>  <Formula> (2,496)
C5H8O3

>  <MolWeight> (2,496)
116.11522

>  <Cat> (2,496)
S6207

>  <Name> (2,496)
Levulinic acid

>  <Synonyms> (2,496)
4-oxopentanoic acid, ¦Â-Acetylpropionic acid, 3-Acetopropionic acid, ¦Ã-ketovaleric acid

>  <Target> (2,496)
Others

>  <Form> (2,496)
free base

>  <CAS> (2,496)
123-76-2

>  <URL> (2,496)
http://www.selleck.cn/products/levulinic-acid.html

$$$$

csChFnd80/07302014132D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0648    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0703    5.5906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0540    1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    6.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8606    6.2953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4194    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    5.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2908    7.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    7.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    6.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    4.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    7.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    5.5718    0.0000 H   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
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  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  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,497)
5027

>  <Formula> (2,497)
C12H22O11

>  <MolWeight> (2,497)
342.29648

>  <Cat> (2,497)
S6047

>  <Name> (2,497)
Lactose

>  <Synonyms> (2,497)
N/A

>  <Target> (2,497)
Others

>  <Form> (2,497)
free base

>  <CAS> (2,497)
63-42-3

>  <URL> (2,497)
http://www.selleck.cn/products/lactose.html

$$$$

csChFnd80/07302014132D

 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> (2,498)
5042

>  <Formula> (2,498)
C22H26N2O9

>  <MolWeight> (2,498)
462.44984

>  <Cat> (2,498)
S6068

>  <Name> (2,498)
Doxycycline monohydrate

>  <Synonyms> (2,498)
N/A

>  <Target> (2,498)
Anti-infection

>  <Form> (2,498)
monohydrate

>  <CAS> (2,498)
17086-28-1

>  <URL> (2,498)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/07302014132D

 17 16  0  0  0  0  0  0  0  0999 V2000
    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
   10.9119    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
   12.1244    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
   13.3368    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
   14.5492    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
   15.7617    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
   16.9741    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
   18.1865    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  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
M  END
>  <Mol_ID> (2,499)
5103

>  <Formula> (2,499)
C15H30O2

>  <MolWeight> (2,499)
242.3975

>  <Cat> (2,499)
S6234

>  <Name> (2,499)
Pentadecanoic acid

>  <Synonyms> (2,499)
N/A

>  <Target> (2,499)
Others

>  <Form> (2,499)
free base

>  <CAS> (2,499)
1002-84-2

>  <URL> (2,499)
http://www.selleck.cn/products/pentadecanoic-acid.html

$$$$

csChFnd80/07302014132D

  8  7  0  0  0  0  0  0  0  0999 V2000
    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 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    0.0000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,500)
5110

>  <Formula> (2,500)
C5H8O3

>  <MolWeight> (2,500)
116.11522

>  <Cat> (2,500)
S6243

>  <Name> (2,500)
Ethyl pyruvate

>  <Synonyms> (2,500)
CTI-01

>  <Target> (2,500)
Immunology & Inflamm

>  <Form> (2,500)
free base

>  <CAS> (2,500)
617-35-6

>  <URL> (2,500)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/07302014132D

  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> (2,501)
5115

>  <Formula> (2,501)
C6H5NO2

>  <MolWeight> (2,501)
123.1094

>  <Cat> (2,501)
S6249

>  <Name> (2,501)
Picolinic acid (PCL 016)

>  <Synonyms> (2,501)
N/A

>  <Target> (2,501)
Immunology & Inflamm

>  <Form> (2,501)
free base

>  <CAS> (2,501)
98-98-6

>  <URL> (2,501)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/07302014132D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    4.8497    2.1000    0.0000 C   0  0  1  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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 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
    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 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    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  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  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,502)
5123

>  <Formula> (2,502)
C8H15NO6

>  <MolWeight> (2,502)
221.2078

>  <Cat> (2,502)
S6257

>  <Name> (2,502)
N-Acetylglucosamine

>  <Synonyms> (2,502)
GlcNAc

>  <Target> (2,502)
Others

>  <Form> (2,502)
free base

>  <CAS> (2,502)
7512-17-6

>  <URL> (2,502)
http://www.selleck.cn/products/n-acetylglucosamine.html

$$$$

csChFnd80/07302014132D

 10  9  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 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
    8.4870    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
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,503)
5156

>  <Formula> (2,503)
C8H16O2

>  <MolWeight> (2,503)
144.21144

>  <Cat> (2,503)
S6296

>  <Name> (2,503)
Octanoic acid

>  <Synonyms> (2,503)
caprylic acid

>  <Target> (2,503)
Others

>  <Form> (2,503)
free base

>  <CAS> (2,503)
124-07-2

>  <URL> (2,503)
http://www.selleck.cn/products/octanoic-acid.html

$$$$

csChFnd80/07302014132D

 38 43  0  0  0  0  0  0  0  0999 V2000
    4.6406    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    6.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    7.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    8.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1323403-33-3

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1622902-68-4

>  <URL> (2,506)
http://www.selleck.cn/products/pf-04965842.html

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2248003-60-1

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    9.7261    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3634    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,508)
5207

>  <Formula> (2,508)
C18H11F3N2O

>  <MolWeight> (2,508)
328.2879496

>  <Cat> (2,508)
S8807

>  <Name> (2,508)
PFK158

>  <Synonyms> (2,508)
N/A

>  <Target> (2,508)
Autophagy

>  <Form> (2,508)
free base

>  <CAS> (2,508)
1462249-75-7

>  <URL> (2,508)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/07302014132D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0621    3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (2,509)
5212

>  <Formula> (2,509)
C4H11N3O3

>  <MolWeight> (2,509)
149.14844

>  <Cat> (2,509)
S6023

>  <Name> (2,509)
Creatine monohydrate

>  <Synonyms> (2,509)
Methylguanidoacetic acid monohydrate

>  <Target> (2,509)
Others

>  <Form> (2,509)
monohydrate

>  <CAS> (2,509)
6020-87-7

>  <URL> (2,509)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/07302014132D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  6  0  0  0
  7  9  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
>  <Mol_ID> (2,510)
5234

>  <Formula> (2,510)
C6H12O6

>  <MolWeight> (2,510)
180.15588

>  <Cat> (2,510)
S6176

>  <Name> (2,510)
scyllo-Inositol

>  <Synonyms> (2,510)
Scyllitol, Cocositol, Quercinitol, AZD 103, scyllo-Cyclohexanehexol

>  <Target> (2,510)
Others

>  <Form> (2,510)
free base

>  <CAS> (2,510)
488-59-5

>  <URL> (2,510)
http://www.selleck.cn/products/scyllo-inositol.html

$$$$

csChFnd80/07302014132D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,511)
5252

>  <Formula> (2,511)
C21H19ClNO4+

>  <MolWeight> (2,511)
384.83286

>  <Cat> (2,511)
S1292

>  <Name> (2,511)
Chelerythrine Chloride

>  <Synonyms> (2,511)
N/A

>  <Target> (2,511)
PKC

>  <Form> (2,511)
Chloride

>  <CAS> (2,511)
3895-92-9

>  <URL> (2,511)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/07302014132D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,512)
5254

>  <Formula> (2,512)
C16H24N2O4

>  <MolWeight> (2,512)
308.37276

>  <Cat> (2,512)
S1591

>  <Name> (2,512)
Bestatin

>  <Synonyms> (2,512)
Ubenimex

>  <Target> (2,512)
Immunology & Inflamm

>  <Form> (2,512)
Free Base

>  <CAS> (2,512)
58970-76-6

>  <URL> (2,512)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/07302014132D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  3  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    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  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0000    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
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    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
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1  3  1  0  0  0  0
  1 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
  2 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
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,513)
5258

>  <Formula> (2,513)
C22H26O4

>  <MolWeight> (2,513)
354.43944

>  <Cat> (2,513)
S2072

>  <Name> (2,513)
Seratrodast(AA-2414, ABT-001)

>  <Synonyms> (2,513)
N/A

>  <Target> (2,513)
Others

>  <Form> (2,513)
Free Base

>  <CAS> (2,513)
112665-43-7

>  <URL> (2,513)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/07302014132D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,514)
5259

>  <Formula> (2,514)
C26H31Cl2N7O3

>  <MolWeight> (2,514)
560.47544

>  <Cat> (2,514)
S2183

>  <Name> (2,514)
BGJ398 (NVP-BGJ398|Infigratinib)

>  <Synonyms> (2,514)
N/A

>  <Target> (2,514)
FGFR

>  <Form> (2,514)
Free Base

>  <CAS> (2,514)
872511-34-7

>  <URL> (2,514)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,515)
5260

>  <Formula> (2,515)
C18H21F2N7O

>  <MolWeight> (2,515)
389.4024464

>  <Cat> (2,515)
S8804

>  <Name> (2,515)
PF-06700841

>  <Synonyms> (2,515)
PF-841

>  <Target> (2,515)
JAK

>  <Form> (2,515)
Free Base

>  <CAS> (2,515)
1883299-62-4

>  <URL> (2,515)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/07302014132D

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5261

>  <Formula> (2,516)
C30H35N7O2

>  <MolWeight> (2,516)
525.6446

>  <Cat> (2,516)
S8817

>  <Name> (2,516)
HS-10296

>  <Synonyms> (2,516)
N/A

>  <Target> (2,516)
EGFR

>  <Form> (2,516)
Free Base

>  <CAS> (2,516)
1899921-05-1

>  <URL> (2,516)
http://www.selleck.cn/products/hs-10296.html

$$$$

csChFnd80/07302014132D

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N/A

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c-RET

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1627856-64-7

>  <URL> (2,517)
http://www.selleck.cn/products/gsk3179106.html

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>  <Formula> (2,518)
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>  <MolWeight> (2,518)
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S8823

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>  <Synonyms> (2,518)
N/A

>  <Target> (2,518)
Lipase

>  <Form> (2,518)
Free Base

>  <CAS> (2,518)
1446817-84-0

>  <URL> (2,518)
http://www.selleck.cn/products/abx-1431.html

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csChFnd80/07302014132D

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5265

>  <Formula> (2,519)
C15H19Br2ClN4

>  <MolWeight> (2,519)
450.59916

>  <Cat> (2,519)
S8840

>  <Name> (2,519)
SEL120(SEL120-34,SEL120-34A)

>  <Synonyms> (2,519)
N/A

>  <Target> (2,519)
CDK

>  <Form> (2,519)
Free Base

>  <CAS> (2,519)
1609522-33-9

>  <URL> (2,519)
http://www.selleck.cn/products/sel120.html

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csChFnd80/07302014132D

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>  <Mol_ID> (2,520)
5271

>  <Formula> (2,520)
C26H33NO2

>  <MolWeight> (2,520)
391.54572

>  <Cat> (2,520)
S2246

>  <Name> (2,520)
Abiraterone Acetate

>  <Synonyms> (2,520)
CB7630

>  <Target> (2,520)
P450 (e.g. CYP17)

>  <Form> (2,520)
Acetate

>  <CAS> (2,520)
154229-18-2

>  <URL> (2,520)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

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>  <Cat> (2,521)
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>  <Name> (2,521)
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>  <Synonyms> (2,521)
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>  <Target> (2,521)
NF-¦ÊB

>  <Form> (2,521)
Free Base

>  <CAS> (2,521)
518-17-2

>  <URL> (2,521)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

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   11.1832    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6142    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 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
 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> (2,522)
5274

>  <Formula> (2,522)
C38H42N2O6

>  <MolWeight> (2,522)
622.74988

>  <Cat> (2,522)
S2403

>  <Name> (2,522)
Tetrandrine

>  <Synonyms> (2,522)
Fanchinine

>  <Target> (2,522)
Calcium Channel

>  <Form> (2,522)
Free Base

>  <CAS> (2,522)
518-34-3

>  <URL> (2,522)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/07302014132D

 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    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8179    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5339    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  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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 10  5  1  0  0  0  0
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 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
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 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
  9 19  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 30  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,523)
5276

>  <Formula> (2,523)
C27H27N7O2S

>  <MolWeight> (2,523)
513.61398

>  <Cat> (2,523)
S2684

>  <Name> (2,523)
CX-5461

>  <Synonyms> (2,523)
N/A

>  <Target> (2,523)
DNA/RNA Synthesis

>  <Form> (2,523)
Free Base

>  <CAS> (2,523)
1138549-36-6

>  <URL> (2,523)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/07302014132D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2002    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    1.2125    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
  6  1  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  7  1  0  0  0  0
  5  6  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  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 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 29 24  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
M  END
>  <Mol_ID> (2,524)
5278

>  <Formula> (2,524)
C24H29N3O2

>  <MolWeight> (2,524)
391.50596

>  <Cat> (2,524)
S2799

>  <Name> (2,524)
Daporinad (FK866, APO866)

>  <Synonyms> (2,524)
N/A

>  <Target> (2,524)
Transferase

>  <Form> (2,524)
Free Base

>  <CAS> (2,524)
658084-64-1

>  <URL> (2,524)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/07302014132D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,525)
5279

>  <Formula> (2,525)
C13H8Cl2N2O4

>  <MolWeight> (2,525)
327.11962

>  <Cat> (2,525)
S3030

>  <Name> (2,525)
Niclosamide

>  <Synonyms> (2,525)
Niclocide

>  <Target> (2,525)
STAT

>  <Form> (2,525)
Free Base

>  <CAS> (2,525)
50-65-7

>  <URL> (2,525)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/07302014132D

 15 15  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 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    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,526)
5280

>  <Formula> (2,526)
C9H11NO5

>  <MolWeight> (2,526)
213.18734

>  <Cat> (2,526)
S3041

>  <Name> (2,526)
Droxidopa

>  <Synonyms> (2,526)
L-DOPS

>  <Target> (2,526)
Adrenergic Receptor

>  <Form> (2,526)
Free Base

>  <CAS> (2,526)
23651-95-8

>  <URL> (2,526)
http://www.selleck.cn/products/droxidopa-l-dops.html

$$$$

csChFnd80/07302014132D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    4.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    5.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8910    6.2904    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3160    3.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    5.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285    4.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5285    5.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 16  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,527)
5283

>  <Formula> (2,527)
C20H18F2N3NaO5

>  <MolWeight> (2,527)
441.3605964

>  <Cat> (2,527)
S4642

>  <Name> (2,527)
Dolutegravir Sodium

>  <Synonyms> (2,527)
GSK-1349572A

>  <Target> (2,527)
Integrase

>  <Form> (2,527)
Sodium

>  <CAS> (2,527)
1051375-19-9

>  <URL> (2,527)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/07302014132D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,528)
5289

>  <Formula> (2,528)
C28H34Cl2F2N2O

>  <MolWeight> (2,528)
523.4851664

>  <Cat> (2,528)
S5796

>  <Name> (2,528)
Vanoxerine dihydrochloride

>  <Synonyms> (2,528)
GBR-12909

>  <Target> (2,528)
Dopamine Receptor

>  <Form> (2,528)
dihydrochloride

>  <CAS> (2,528)
67469-78-7

>  <URL> (2,528)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/07302014132D

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.5150    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465    4.1961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3648    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648    5.5847    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3679    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962    4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0119    3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2227    4.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4360    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0119    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962    5.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0610    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  2  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
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 12 17  2  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,529)
5290

>  <Formula> (2,529)
C13H11Cl2NaO4

>  <MolWeight> (2,529)
325.11981

>  <Cat> (2,529)
S5847

>  <Name> (2,529)
Ethacrynate Sodium

>  <Synonyms> (2,529)
ethacrynic acid sodium

>  <Target> (2,529)
Others

>  <Form> (2,529)
Sodium

>  <CAS> (2,529)
6500-81-8

>  <URL> (2,529)
http://www.selleck.cn/products/ethacrynate-sodium.html

$$$$

csChFnd80/07302014132D

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.9590    2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    2.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    0.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    2.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    3.1730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6754    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564    3.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    4.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6203    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660    5.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5984    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8108    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1735    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7486    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9611    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  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  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  1  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,530)
5291

>  <Formula> (2,530)
C18H23N3O5

>  <MolWeight> (2,530)
361.39232

>  <Cat> (2,530)
S5848

>  <Name> (2,530)
Frovatriptan Succinate

>  <Synonyms> (2,530)
N/A

>  <Target> (2,530)
5-HT Receptor

>  <Form> (2,530)
Succinate

>  <CAS> (2,530)
158930-09-7

>  <URL> (2,530)
http://www.selleck.cn/products/frovatriptan-succinate.html

$$$$

csChFnd80/07302014132D

 29 30  0  0  0  0  0  0  0  0999 V2000
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   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  1  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    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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8238    0.5663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 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
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 10 13  1  6  0  0  0
  7  4  1  1  0  0  0
M  END
>  <Mol_ID> (2,531)
5292

>  <Formula> (2,531)
C21H33Cl3N4O

>  <MolWeight> (2,531)
463.87192

>  <Cat> (2,531)
S5849

>  <Name> (2,531)
Cariprazine HCl

>  <Synonyms> (2,531)
RGH-188

>  <Target> (2,531)
Dopamine Receptor

>  <Form> (2,531)
HCl

>  <CAS> (2,531)
1083076-69-0

>  <URL> (2,531)
http://www.selleck.cn/products/cariprazine-hcl.html

$$$$

csChFnd80/07302014132D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4236    1.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    3.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769    2.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    2.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1763    4.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    6.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7769    7.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1766    7.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765    8.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2764    8.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764    9.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9764    9.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2764   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3764    9.7966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,532)
5294

>  <Formula> (2,532)
C19H22ClN5O

>  <MolWeight> (2,532)
371.86388

>  <Cat> (2,532)
S5857

>  <Name> (2,532)
Trazodone

>  <Synonyms> (2,532)
AF-1161

>  <Target> (2,532)
5-HT Receptor

>  <Form> (2,532)
Free Base

>  <CAS> (2,532)
19794-93-5

>  <URL> (2,532)
http://www.selleck.cn/products/trazodone.html

$$$$

csChFnd80/07302014132D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 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
    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
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    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  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 12  1  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
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,533)
5299

>  <Formula> (2,533)
C14H12O5

>  <MolWeight> (2,533)
260.24208

>  <Cat> (2,533)
S5887

>  <Name> (2,533)
Khellin

>  <Synonyms> (2,533)
Amicardine, Corafurone, Methafrone

>  <Target> (2,533)
Anti-infection

>  <Form> (2,533)
Free Base

>  <CAS> (2,533)
82-02-0

>  <URL> (2,533)
http://www.selleck.cn/products/khellin.html

$$$$

csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.0655    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    4.4831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3180    5.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6371    0.6999    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  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
  3 10  1  0  0  0  0
  8 16  1  0  0  0  0
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 20 21  1  0  0  0  0
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 17 22  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,534)
5300

>  <Formula> (2,534)
C16H20N4O2

>  <MolWeight> (2,534)
300.3556

>  <Cat> (2,534)
S5932

>  <Name> (2,534)
BIA 10-2474

>  <Synonyms> (2,534)
N/A

>  <Target> (2,534)
FAAH

>  <Form> (2,534)
Free Base

>  <CAS> (2,534)
1233855-46-3

>  <URL> (2,534)
http://www.selleck.cn/products/bia-10-2474.html

$$$$

csChFnd80/07302014132D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    6.9462    3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7527    3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7809    5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651    2.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  4  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  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
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (2,535)
5301

>  <Formula> (2,535)
C14H14N8O4S3

>  <MolWeight> (2,535)
454.50716

>  <Cat> (2,535)
S5936

>  <Name> (2,535)
Cefazolin

>  <Synonyms> (2,535)
N/A

>  <Target> (2,535)
Anti-infection

>  <Form> (2,535)
Free Base

>  <CAS> (2,535)
25953-19-9

>  <URL> (2,535)
http://www.selleck.cn/products/cefazolin.html

$$$$

csChFnd80/07302014132D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   12.0065    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2674    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3730    3.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3003    8.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4675    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1396    2.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  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
 10 14  2  0  0  0  0
  9 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
 17 22  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
  5 30  1  0  0  0  0
  6 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,536)
5302

>  <Formula> (2,536)
C24H28N2O5

>  <MolWeight> (2,536)
424.48952

>  <Cat> (2,536)
S5938

>  <Name> (2,536)
Benazepril

>  <Synonyms> (2,536)
N/A

>  <Target> (2,536)
Others

>  <Form> (2,536)
Free Base

>  <CAS> (2,536)
86541-75-5

>  <URL> (2,536)
http://www.selleck.cn/products/benazepril.html

$$$$

csChFnd80/07302014132D

 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
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    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (2,537)
5303

>  <Formula> (2,537)
C16H21Cl2N3O2

>  <MolWeight> (2,537)
358.26284

>  <Cat> (2,537)
S5939

>  <Name> (2,537)
Bendamustine

>  <Synonyms> (2,537)
SDX105

>  <Target> (2,537)
Others

>  <Form> (2,537)
Free Base

>  <CAS> (2,537)
16506-27-7

>  <URL> (2,537)
http://www.selleck.cn/products/bendamustine.html

$$$$

csChFnd80/07302014132D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.5000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.8000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  6  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2 15  1  0  0  0  0
 21  2  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  1  0  0  0  0
 25  5  2  0  0  0  0
  6 23  1  0  0  0  0
  8  6  2  0  0  0  0
 17  6  1  0  0  0  0
 24  7  2  0  0  0  0
 19  9  2  0  0  0  0
 18 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 16  1  0  0  0  0
 16 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,538)
5304

>  <Formula> (2,538)
C21H25ClN2O3

>  <MolWeight> (2,538)
388.8878

>  <Cat> (2,538)
S5940

>  <Name> (2,538)
Bepotastine

>  <Synonyms> (2,538)
N/A

>  <Target> (2,538)
Histamine Receptor

>  <Form> (2,538)
Free Base

>  <CAS> (2,538)
125602-71-3

>  <URL> (2,538)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  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 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 20  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
M  END
>  <Mol_ID> (2,539)
5306

>  <Formula> (2,539)
C23H27N

>  <MolWeight> (2,539)
317.46718

>  <Cat> (2,539)
S5944

>  <Name> (2,539)
Butenafine

>  <Synonyms> (2,539)
N/A

>  <Target> (2,539)
Anti-infection

>  <Form> (2,539)
Free Base

>  <CAS> (2,539)
101828-21-1

>  <URL> (2,539)
http://www.selleck.cn/products/butenafine.html

$$$$

csChFnd80/07302014132D

 25 27  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    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
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    1.2124    4.9000    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    6.3000    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
    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    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
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    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
   12.1244    0.0000    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
  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 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 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> (2,540)
5308

>  <Formula> (2,540)
C20H22ClN3O

>  <MolWeight> (2,540)
355.86118

>  <Cat> (2,540)
S5948

>  <Name> (2,540)
Amodiaquine

>  <Synonyms> (2,540)
N/A

>  <Target> (2,540)
Anti-infection

>  <Form> (2,540)
Free Base

>  <CAS> (2,540)
86-42-0

>  <URL> (2,540)
http://www.selleck.cn/products/amodiaquine.html

$$$$

csChFnd80/07302014132D

  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> (2,541)
5312

>  <Formula> (2,541)
C2H7NS

>  <MolWeight> (2,541)
77.14868

>  <Cat> (2,541)
S6402

>  <Name> (2,541)
2-Aminoethanethiol

>  <Synonyms> (2,541)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercapt

>  <Target> (2,541)
Others

>  <Form> (2,541)
Free Base

>  <CAS> (2,541)
60-23-1

>  <URL> (2,541)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/07302014132D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.3950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    1.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7127    0.1603    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.6873    2.5858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3659    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
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,542)
5313

>  <Formula> (2,542)
C7H7ClNNaO2S

>  <MolWeight> (2,542)
227.64375

>  <Cat> (2,542)
S6403

>  <Name> (2,542)
Chloramine-T

>  <Synonyms> (2,542)
N/A

>  <Target> (2,542)
Others

>  <Form> (2,542)
Free Base

>  <CAS> (2,542)
127-65-1

>  <URL> (2,542)
http://www.selleck.cn/products/chloramine-t.html

$$$$

csChFnd80/07302014132D

 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> (2,543)
5316

>  <Formula> (2,543)
C12H19Cl2NO

>  <MolWeight> (2,543)
264.19136

>  <Cat> (2,543)
S6407

>  <Name> (2,543)
Tulobuterol hydrochloride

>  <Synonyms> (2,543)
N/A

>  <Target> (2,543)
Adrenergic Receptor

>  <Form> (2,543)
hydrochloride

>  <CAS> (2,543)
56776-01-3

>  <URL> (2,543)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/07302014132D

 24 24  0  0  0  0  0  0  0  0999 V2000
    8.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1221    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6134    3.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    3.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5656    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  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
  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
 10 16  1  0  0  0  0
 13 17  1  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
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,544)
5317

>  <Formula> (2,544)
C21H45N3

>  <MolWeight> (2,544)
339.6021

>  <Cat> (2,544)
S6408

>  <Name> (2,544)
Hexetidine

>  <Synonyms> (2,544)
N/A

>  <Target> (2,544)
Anti-infection

>  <Form> (2,544)
Free Base

>  <CAS> (2,544)
141-94-6

>  <URL> (2,544)
http://www.selleck.cn/products/hexetidine.html

$$$$

csChFnd80/07302014132D

 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> (2,545)
5318

>  <Formula> (2,545)
C18H27NO3

>  <MolWeight> (2,545)
305.41188

>  <Cat> (2,545)
S6409

>  <Name> (2,545)
Zucapsaicin

>  <Synonyms> (2,545)
N/A

>  <Target> (2,545)
TRPV

>  <Form> (2,545)
Free Base

>  <CAS> (2,545)
25775-90-0

>  <URL> (2,545)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/07302014132D

 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> (2,546)
5319

>  <Formula> (2,546)
C19H20ClN3

>  <MolWeight> (2,546)
325.8352

>  <Cat> (2,546)
S6410

>  <Name> (2,546)
Clemizole

>  <Synonyms> (2,546)
N/A

>  <Target> (2,546)
Histamine Receptor

>  <Form> (2,546)
Free Base

>  <CAS> (2,546)
442-52-4

>  <URL> (2,546)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/07302014132D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
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5320

>  <Formula> (2,547)
C9H14N4O3

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226.23246

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S6411

>  <Name> (2,547)
Nimorazole

>  <Synonyms> (2,547)
N/A

>  <Target> (2,547)
Anti-infection

>  <Form> (2,547)
Free Base

>  <CAS> (2,547)
6506-37-2

>  <URL> (2,547)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/07302014132D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 12  4  1  0  0  0  0
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 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
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 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 23 10  2  0  0  0  0
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 18 12  1  0  0  0  0
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5322

>  <Formula> (2,548)
C23H26N6O2

>  <MolWeight> (2,548)
418.49154

>  <Cat> (2,548)
S6414

>  <Name> (2,548)
Apilimod

>  <Synonyms> (2,548)
STA-5326

>  <Target> (2,548)
PI3K

>  <Form> (2,548)
Free Base

>  <CAS> (2,548)
541550-19-0

>  <URL> (2,548)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/07302014132D

 38 41  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,549)
5323

>  <Formula> (2,549)
C32H38ClN3O2

>  <MolWeight> (2,549)
532.11602

>  <Cat> (2,549)
S6415

>  <Name> (2,549)
Azeliragon

>  <Synonyms> (2,549)
TTP488

>  <Target> (2,549)
Others

>  <Form> (2,549)
Free Base

>  <CAS> (2,549)
603148-36-3

>  <URL> (2,549)
http://www.selleck.cn/products/azeliragon.html

$$$$

csChFnd80/07302014132D

 30 32  0  0  0  0  0  0  0  0999 V2000
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5326

>  <Formula> (2,550)
C25H35N3O2

>  <MolWeight> (2,550)
409.5643

>  <Cat> (2,550)
S6418

>  <Name> (2,550)
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>  <Synonyms> (2,550)
N/A

>  <Target> (2,550)
S1P Receptor

>  <Form> (2,550)
Free Base

>  <CAS> (2,550)
947303-87-9

>  <URL> (2,550)
http://www.selleck.cn/products/pf429242.html

$$$$

csChFnd80/07302014132D

 40 46  0  0  0  0  0  0  0  0999 V2000
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>  <Synonyms> (2,555)
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>  <Target> (2,555)
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Free Base

>  <CAS> (2,555)
193620-69-8

>  <URL> (2,555)
http://www.selleck.cn/products/tas-301.html

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Cevimeline

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AF 102B; SNI 2011; SNK 508

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AChR

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Free Base

>  <CAS> (2,556)
 107233-08-9

>  <URL> (2,556)
http://www.selleck.cn/products/.html

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csChFnd80/07302014132D

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5340

>  <Formula> (2,557)
C25H36N6O4S

>  <MolWeight> (2,557)
516.65614

>  <Cat> (2,557)
S6433

>  <Name> (2,557)
Udenafil

>  <Synonyms> (2,557)
N/A

>  <Target> (2,557)
PDE

>  <Form> (2,557)
Free Base

>  <CAS> (2,557)
268203-93-6

>  <URL> (2,557)
http://www.selleck.cn/products/udenafil.html

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csChFnd80/07302014132D

 23 27  0  0  0  0  0  0  0  0999 V2000
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5341

>  <Formula> (2,558)
C20H22N2S

>  <MolWeight> (2,558)
322.46708

>  <Cat> (2,558)
S6435

>  <Name> (2,558)
Mequitazine

>  <Synonyms> (2,558)
LM-209

>  <Target> (2,558)
Histamine Receptor

>  <Form> (2,558)
Free Base

>  <CAS> (2,558)
29216-28-2

>  <URL> (2,558)
http://www.selleck.cn/products/mequitazine.html

$$$$

csChFnd80/07302014132D

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>  <Formula> (2,559)
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>  <MolWeight> (2,559)
414.3341296

>  <Cat> (2,559)
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>  <Name> (2,559)
Talniflumate

>  <Synonyms> (2,559)
N/A

>  <Target> (2,559)
Immunology & Inflamm

>  <Form> (2,559)
Free Base

>  <CAS> (2,559)
66898-62-2

>  <URL> (2,559)
http://www.selleck.cn/products/talniflumate.html

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   10.9198    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,560)
5349

>  <Formula> (2,560)
C13H9Cl3N2O

>  <MolWeight> (2,560)
315.58236

>  <Cat> (2,560)
S6444

>  <Name> (2,560)
Triclocarban

>  <Synonyms> (2,560)
N/A

>  <Target> (2,560)
Anti-infection

>  <Form> (2,560)
Free Base

>  <CAS> (2,560)
101-20-2

>  <URL> (2,560)
http://www.selleck.cn/products/triclocarban.html

$$$$

csChFnd80/07302014132D

 37 39  0  0  0  0  0  0  0  0999 V2000
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   11.7336    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    6.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4272    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3273    5.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4280    8.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3279    7.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5242    7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7265    2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5372    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7372    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  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
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  5 10  1  0  0  0  0
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  7 12  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (2,561)
5356

>  <Formula> (2,561)
C23H32N6O6S2

>  <MolWeight> (2,561)
552.66678

>  <Cat> (2,561)
S6452

>  <Name> (2,561)
Delavirdine (mesylate)

>  <Synonyms> (2,561)
N/A

>  <Target> (2,561)
Reverse Transcriptas

>  <Form> (2,561)
mesylate

>  <CAS> (2,561)
147221-93-0

>  <URL> (2,561)
http://www.selleck.cn/products/delavirdine.html

$$$$

csChFnd80/07302014132D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    0.8230    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3670    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    9.5886    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  5  1  0  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  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  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 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,562)
5357

>  <Formula> (2,562)
C19H18O9

>  <MolWeight> (2,562)
390.34082

>  <Cat> (2,562)
S6453

>  <Name> (2,562)
Bicyclol 

>  <Synonyms> (2,562)
SY-801

>  <Target> (2,562)
Others

>  <Form> (2,562)
Free Base

>  <CAS> (2,562)
118159-48-1

>  <URL> (2,562)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/07302014132D

 24 23  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  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  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
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 15 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,563)
5358

>  <Formula> (2,563)
C22H32O2

>  <MolWeight> (2,563)
328.48828

>  <Cat> (2,563)
S6454

>  <Name> (2,563)
Docosahexaenoic Acid

>  <Synonyms> (2,563)
DHA, cervonic acid, doconexent

>  <Target> (2,563)
Others

>  <Form> (2,563)
Free Base

>  <CAS> (2,563)
6217-54-5

>  <URL> (2,563)
http://www.selleck.cn/products/docosahexaenoic-acid.html

$$$$

csChFnd80/07302014132D

 19 20  0  0  0  0  0  0  0  0999 V2000
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   10.5490    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,564)
5362

>  <Formula> (2,564)
C10H13N3O5S

>  <MolWeight> (2,564)
287.29232

>  <Cat> (2,564)
S6459

>  <Name> (2,564)
Nifurtimox

>  <Synonyms> (2,564)
BAY-2502

>  <Target> (2,564)
Anti-infection

>  <Form> (2,564)
Free Base

>  <CAS> (2,564)
23256-30-6

>  <URL> (2,564)
http://www.selleck.cn/products/nifurtimox.html

$$$$

csChFnd80/07302014132D

136136  0  0  0  0  0  0  0  0999 V2000
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    9.2787    9.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    8.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,565)
5363

>  <Formula> (2,565)
C72H104Na8O48S8

>  <MolWeight> (2,565)
2178.00552

>  <Cat> (2,565)
S6460

>  <Name> (2,565)
Sugammadex (sodium)

>  <Synonyms> (2,565)
ORG-25969

>  <Target> (2,565)
Others

>  <Form> (2,565)
sodium

>  <CAS> (2,565)
343306-79-6

>  <URL> (2,565)
http://www.selleck.cn/products/sugammadex.html

$$$$

csChFnd80/07302014132D

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M  END
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5364

>  <Formula> (2,566)
C21H20Cl2O3

>  <MolWeight> (2,566)
391.2877

>  <Cat> (2,566)
S6461

>  <Name> (2,566)
Permethrin

>  <Synonyms> (2,566)
N/A

>  <Target> (2,566)
Anti-infection

>  <Form> (2,566)
Free Base

>  <CAS> (2,566)
52645-53-1

>  <URL> (2,566)
http://www.selleck.cn/products/permethrin.html

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csChFnd80/07302014132D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,567)
5367

>  <Formula> (2,567)
C14H7Cl2NO3

>  <MolWeight> (2,567)
308.11628

>  <Cat> (2,567)
S6465

>  <Name> (2,567)
Tafamidis

>  <Synonyms> (2,567)
N/A

>  <Target> (2,567)
Others

>  <Form> (2,567)
Free Base

>  <CAS> (2,567)
594839-88-0

>  <URL> (2,567)
http://www.selleck.cn/products/tafamidis.html

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csChFnd80/07302014132D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,568)
5368

>  <Formula> (2,568)
C13H13F2N6O4P

>  <MolWeight> (2,568)
386.2506874

>  <Cat> (2,568)
S6467

>  <Name> (2,568)
Fosfluconazole

>  <Synonyms> (2,568)
N/A

>  <Target> (2,568)
Anti-infection

>  <Form> (2,568)
Free Base

>  <CAS> (2,568)
194798-83-9

>  <URL> (2,568)
http://www.selleck.cn/products/fosfluconazole.html

$$$$

csChFnd80/07302014132D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,569)
5369

>  <Formula> (2,569)
C24H34N2O5

>  <MolWeight> (2,569)
430.53716

>  <Cat> (2,569)
S6468

>  <Name> (2,569)
Trandolapril

>  <Synonyms> (2,569)
N/A

>  <Target> (2,569)
RAAS

>  <Form> (2,569)
Free Base

>  <CAS> (2,569)
87679-37-6

>  <URL> (2,569)
http://www.selleck.cn/products/trandolapril.html

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csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
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5372

>  <Formula> (2,570)
C20H24N2OS

>  <MolWeight> (2,570)
340.48236

>  <Cat> (2,570)
S6471

>  <Name> (2,570)
Lucanthone

>  <Synonyms> (2,570)
N/A

>  <Target> (2,570)
Autophagy

>  <Form> (2,570)
Free Base

>  <CAS> (2,570)
479-50-5

>  <URL> (2,570)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/07302014132D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    9.4170    5.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    6.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    7.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    6.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    5.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    4.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    7.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8170    5.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0813    3.9360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  6 13  1  0  0  0  0
  8 20  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,571)
5373

>  <Formula> (2,571)
C17H21ClN2O2S

>  <MolWeight> (2,571)
352.87884

>  <Cat> (2,571)
S6472

>  <Name> (2,571)
Tinoridine hydrochloride

>  <Synonyms> (2,571)
Y-3642 HCl

>  <Target> (2,571)
Immunology & Inflamm

>  <Form> (2,571)
hydrochloride

>  <CAS> (2,571)
25913-34-2

>  <URL> (2,571)
http://www.selleck.cn/products/tinoridine-hydrochloride.html

$$$$

csChFnd80/07302014132D

 22 21  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    4.9000    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    6.3000    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    7.0000    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    6.3000    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    7.0000    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
    6.0622    6.3000    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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   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
    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
    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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  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
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  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  1  0  0  0  0
M  END
>  <Mol_ID> (2,572)
5375

>  <Formula> (2,572)
C20H30O2

>  <MolWeight> (2,572)
302.451

>  <Cat> (2,572)
S6476

>  <Name> (2,572)
Eicosapentaenoic Acid

>  <Synonyms> (2,572)
N/A

>  <Target> (2,572)
Immunology & Inflamm

>  <Form> (2,572)
Free Base

>  <CAS> (2,572)
10417-94-4

>  <URL> (2,572)
http://www.selleck.cn/products/eicosapentaenoic-acid.html

$$$$

csChFnd80/07302014132D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.8369    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    1.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    2.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    4.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    6.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336    2.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924    0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    6.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    2.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8055    2.4597    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729    3.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2381    1.1282    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1370    2.8923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4354    1.0405    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.3483    2.8605    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  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
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,573)
5381

>  <Formula> (2,573)
C16H13N2Na2O6P

>  <MolWeight> (2,573)
406.237521

>  <Cat> (2,573)
S6482

>  <Name> (2,573)
Fosphenytoin (disodium)

>  <Synonyms> (2,573)
N/A

>  <Target> (2,573)
Others

>  <Form> (2,573)
disodium

>  <CAS> (2,573)
92134-98-0

>  <URL> (2,573)
http://www.selleck.cn/products/fosphenytoin.html

$$$$

csChFnd80/07302014132D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.4124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 N   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
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    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
   14.5492    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 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
  7 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  7  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 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
 33 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,574)
5386

>  <Formula> (2,574)
C29H39ClN7O2P

>  <MolWeight> (2,574)
584.092421

>  <Cat> (2,574)
S8229

>  <Name> (2,574)
Brigatinib (AP26113)

>  <Synonyms> (2,574)
N/A

>  <Target> (2,574)
ALK

>  <Form> (2,574)
Free Base

>  <CAS> (2,574)
1197953-54-0

>  <URL> (2,574)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/07302014132D

 50 56  0  0  0  0  0  0  0  0999 V2000
   16.9606    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9606    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5979    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233   10.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109   12.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860   11.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5396   12.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702   13.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702   11.8274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4070   10.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   11.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550   12.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085   10.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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S8788

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CH7057288

>  <Synonyms> (2,579)
N/A

>  <Target> (2,579)
Trk receptor

>  <Form> (2,579)
Free Base

>  <CAS> (2,579)
2095616-82-1

>  <URL> (2,579)
http://www.selleck.cn/products/ch7057288.html

$$$$

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>  <MolWeight> (2,580)
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>  <Cat> (2,580)
S8791

>  <Name> (2,580)
Zanubrutinib (BGB-3111)

>  <Synonyms> (2,580)
N/A

>  <Target> (2,580)
BTK

>  <Form> (2,580)
Free Base

>  <CAS> (2,580)
1691249-45-2

>  <URL> (2,580)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

$$$$

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>  <Formula> (2,581)
C27H23FN4O4

>  <MolWeight> (2,581)
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>  <Cat> (2,581)
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>  <Name> (2,581)
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>  <Synonyms> (2,581)
N/A

>  <Target> (2,581)
CFTR

>  <Form> (2,581)
Free Base

>  <CAS> (2,581)
1628416-28-3

>  <URL> (2,581)
http://www.selleck.cn/products/fdl169.html

$$$$

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  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  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 20 22  1  0  0  0  0
 13 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 13  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,582)
6650

>  <Formula> (2,582)
C18H12ClF3N4O4

>  <MolWeight> (2,582)
440.7604896

>  <Cat> (2,582)
S1553

>  <Name> (2,582)
ABT-492(Delafloxacin, RX-3341, WQ-3034)

>  <Synonyms> (2,582)
WQ-3034, ABT492

>  <Target> (2,582)
Others

>  <Form> (2,582)
free base

>  <CAS> (2,582)
189279-58-1, 339591-82-1 (sodium salt)

>  <URL> (2,582)
http://www.selleck.cn/products/ABT-492.html

$$$$

csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    7.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    5.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    4.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2669    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2669    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (2,583)
6651

>  <Formula> (2,583)
C14H14ClFN8

>  <MolWeight> (2,583)
348.7659632

>  <Cat> (2,583)
S2162

>  <Name> (2,583)
AZD1480

>  <Synonyms> (2,583)
N/A

>  <Target> (2,583)
JAK

>  <Form> (2,583)
free base

>  <CAS> (2,583)
935666-88-9

>  <URL> (2,583)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/07302014132D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,584)
6654

>  <Formula> (2,584)
C5H7N3

>  <MolWeight> (2,584)
109.12918

>  <Cat> (2,584)
S4622

>  <Name> (2,584)
3,4-Diaminopyridine

>  <Synonyms> (2,584)
Amifampridine, pyridine-3,4-diamine

>  <Target> (2,584)
Others

>  <Form> (2,584)
free base

>  <CAS> (2,584)
54-96-6

>  <URL> (2,584)
http://www.selleck.cn/products/3-4-diaminopyridine.html

$$$$

csChFnd80/07302014132D

 41 46  0  0  0  0  0  0  0  0999 V2000
    4.8460    5.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8460    4.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    6.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    5.5986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6919    4.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9045    6.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1173    5.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1173    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9045    3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    7.6987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2127   10.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1096    8.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5749   11.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6649    9.7954    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  1  6  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9 14  1  0  0  0  0
 15  7  1  6  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 17 25  1  0  0  0  0
 20 26  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 21 29  1  0  0  0  0
  6 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 10 38  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
  8 41  1  1  0  0  0
M  END
>  <Mol_ID> (2,585)
6656

>  <Formula> (2,585)
C27H23F2N3O7S

>  <MolWeight> (2,585)
571.5492264

>  <Cat> (2,585)
S5952

>  <Name> (2,585)
Baloxavir marboxil

>  <Synonyms> (2,585)
N/A

>  <Target> (2,585)
Anti-infection

>  <Form> (2,585)
free base

>  <CAS> (2,585)
1985606-14-1

>  <URL> (2,585)
http://www.selleck.cn/products/baloxavir-marboxil.html

$$$$

csChFnd80/07302014132D

 37 41  0  0  0  0  0  0  0  0999 V2000
   21.4061    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9275    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5489    0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6490    1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1276    3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5062    3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8275    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2276    4.2893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    4.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3702    2.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490    5.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7365    4.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8487    6.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4699    6.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 29 30  2  0  0  0  0
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 36 34  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,586)
6657

>  <Formula> (2,586)
C26H21F3N4O4

>  <MolWeight> (2,586)
510.4645496

>  <Cat> (2,586)
S6412

>  <Name> (2,586)
Altiratinib

>  <Synonyms> (2,586)
DCC-2701

>  <Target> (2,586)
Trk receptor

>  <Form> (2,586)
free base

>  <CAS> (2,586)
1345847-93-9

>  <URL> (2,586)
http://www.selleck.cn/products/altiratinib.html

$$$$

csChFnd80/07302014132D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9961    4.1923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.4196    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,587)
6658

>  <Formula> (2,587)
C15H18N2O9

>  <MolWeight> (2,587)
370.31142

>  <Cat> (2,587)
S6484

>  <Name> (2,587)
uridine triacetate

>  <Synonyms> (2,587)
vistonuridine, PN401

>  <Target> (2,587)
Others

>  <Form> (2,587)
triacetate

>  <CAS> (2,587)
4105-38-8

>  <URL> (2,587)
http://www.selleck.cn/products/uridine-triacetate.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,588)
6659

>  <Formula> (2,588)
C27H29F3O6S

>  <MolWeight> (2,588)
538.5757696

>  <Cat> (2,588)
S6487

>  <Name> (2,588)
fluticasone furoate

>  <Synonyms> (2,588)
GW685698

>  <Target> (2,588)
Adrenergic Receptor

>  <Form> (2,588)
free base

>  <CAS> (2,588)
397864-44-7

>  <URL> (2,588)
http://www.selleck.cn/products/fluticasone-furoate.html

$$$$

csChFnd80/07302014132D

 40 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,589)
6660

>  <Formula> (2,589)
C23H28GdN3Na2O11

>  <MolWeight> (2,589)
725.71146

>  <Cat> (2,589)
S6488

>  <Name> (2,589)
Gadoxetate sodium

>  <Synonyms> (2,589)
N/A

>  <Target> (2,589)
Others

>  <Form> (2,589)
sodium

>  <CAS> (2,589)
135326-22-6

>  <URL> (2,589)
http://www.selleck.cn/products/gadoxetate-sodium.html

$$$$

csChFnd80/07302014132D

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N/A

>  <Target> (2,590)
p38 MAPK

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>  <CAS> (2,590)
271576-80-8

>  <URL> (2,590)
http://www.selleck.cn/products/sd-0006.html

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csChFnd80/07302014132D

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N/A

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PDK

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free base

>  <CAS> (2,591)
850717-64-5

>  <URL> (2,591)
http://www.selleck.cn/products/bx517.html

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S6505

>  <Name> (2,592)
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N/A

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ALK

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free base

>  <CAS> (2,592)
1365267-27-1

>  <URL> (2,592)
http://www.selleck.cn/products/x-376.html

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csChFnd80/07302014132D

 32 36  0  0  0  0  0  0  0  0999 V2000
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PKM

>  <Form> (2,593)
free base

>  <CAS> (2,593)
1260075-17-9

>  <URL> (2,593)
http://www.selleck.cn/products/mitapivat.html

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>  <CAS> (2,594)
575474-82-7

>  <URL> (2,594)
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csChFnd80/07302014132D

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free base

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566203-88-1

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http://www.selleck.cn/products/azd2098.html

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1474110-21-8

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1642581-63-2

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AhR

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free base

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2162982-11-6

>  <URL> (2,604)
http://www.selleck.cn/products/bay-218.html

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csChFnd80/07302014132D

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c-Met

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943540-74-7

>  <URL> (2,605)
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N/A

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tosylate

>  <CAS> (2,606)
1075240-43-5

>  <URL> (2,606)
http://www.selleck.cn/products/omadacycline-tosylate.html

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free base

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917389-32-3

>  <URL> (2,607)
http://www.selleck.cn/products/letermovir.html

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CDK

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free base

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1628256-23-4

>  <URL> (2,608)
http://www.selleck.cn/products/g1t38.html

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6752

>  <Formula> (2,609)
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351.4388

>  <Cat> (2,609)
S2933

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>  <Synonyms> (2,609)
N/A

>  <Target> (2,609)
Retinoid Receptor

>  <Form> (2,609)
Free Base

>  <CAS> (2,609)
102121-60-8

>  <URL> (2,609)
http://www.selleck.cn/products/am580.html

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6753

>  <Formula> (2,610)
C26H29Cl4FN6O3

>  <MolWeight> (2,610)
634.3572632

>  <Cat> (2,610)
S2934

>  <Name> (2,610)
Ensartinib (X-396) dihydrochloride

>  <Synonyms> (2,610)
N/A

>  <Target> (2,610)
ALK

>  <Form> (2,610)
Dihydrochloride

>  <CAS> (2,610)
2137030-98-7

>  <URL> (2,610)
http://www.selleck.cn/products/ensartinib-dihydrochloride.html

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csChFnd80/07302014132D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0  0  0  0
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 17 21  1  0  0  0  0
 11 15  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,611)
6759

>  <Formula> (2,611)
C14H11ClN2O4

>  <MolWeight> (2,611)
306.70114

>  <Cat> (2,611)
S6490

>  <Name> (2,611)
Vadadustat

>  <Synonyms> (2,611)
AKB-6548, B-506, PG-1016548

>  <Target> (2,611)
HIF

>  <Form> (2,611)
Free Base

>  <CAS> (2,611)
1000025-07-9

>  <URL> (2,611)
http://www.selleck.cn/products/vadadustat.html

$$$$

csChFnd80/07302014132D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 11  2  1  0  0  0  0
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  6  9  1  0  0  0  0
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 10  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 19 11  1  0  0  0  0
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 17 12  1  0  0  0  0
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 15 17  1  0  0  0  0
 18 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,612)
6762

>  <Formula> (2,612)
C18H24N6O

>  <MolWeight> (2,612)
340.42276

>  <Cat> (2,612)
S6531

>  <Name> (2,612)
Bohemine

>  <Synonyms> (2,612)
N/A

>  <Target> (2,612)
CDK

>  <Form> (2,612)
Free Base

>  <CAS> (2,612)
189232-42-6

>  <URL> (2,612)
http://www.selleck.cn/products/bohemine.html

$$$$

csChFnd80/07302014132D

 29 31  0  0  0  0  0  0  0  0999 V2000
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6764

>  <Formula> (2,613)
C18H19F2N5O4

>  <MolWeight> (2,613)
407.3713664

>  <Cat> (2,613)
S6539

>  <Name> (2,613)
ASP5878

>  <Synonyms> (2,613)
N/A

>  <Target> (2,613)
FGFR

>  <Form> (2,613)
Free Base

>  <CAS> (2,613)
1453208-66-6

>  <URL> (2,613)
http://www.selleck.cn/products/asp5878.html

$$$$

csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
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6766

>  <Formula> (2,614)
C16H14BrN3O2

>  <MolWeight> (2,614)
360.20526

>  <Cat> (2,614)
S6546

>  <Name> (2,614)
PD153035

>  <Synonyms> (2,614)
N/A

>  <Target> (2,614)
EGFR

>  <Form> (2,614)
Free Base

>  <CAS> (2,614)
153436-54-5

>  <URL> (2,614)
http://www.selleck.cn/products/pd153035.html

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csChFnd80/07302014132D

 19 18  0  0  0  0  0  0  0  0999 V2000
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    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 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
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,615)
6767

>  <Formula> (2,615)
C13H26N2O4

>  <MolWeight> (2,615)
274.35654

>  <Cat> (2,615)
S6551

>  <Name> (2,615)
Adelmidrol

>  <Synonyms> (2,615)
N/A

>  <Target> (2,615)
Immunology & Inflamm

>  <Form> (2,615)
Free Base

>  <CAS> (2,615)
1675-66-7

>  <URL> (2,615)
http://www.selleck.cn/products/adelmidrol.html

$$$$

csChFnd80/07302014132D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2029    4.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  9 15  2  0  0  0  0
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  7 20  1  0  0  0  0
  8 16  1  0  0  0  0
  6 21  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,616)
6769

>  <Formula> (2,616)
C14H15NO5S

>  <MolWeight> (2,616)
309.3376

>  <Cat> (2,616)
S6558

>  <Name> (2,616)
Irosustat (STX64, BN83495)

>  <Synonyms> (2,616)
N/A

>  <Target> (2,616)
Others

>  <Form> (2,616)
Free Base

>  <CAS> (2,616)
288628-05-7

>  <URL> (2,616)
http://www.selleck.cn/products/irosustat.html

$$$$

csChFnd80/07302014132D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.3691    6.5596    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0691    7.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    8.4720    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2815    4.8699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0691    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4940    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    7.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    2.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    4.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7064    4.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4740    2.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9189    4.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1313    3.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1313    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3454    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5590    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5590    3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3501    4.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7754    1.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1313    6.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7691    8.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    7.7117    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  2 39  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  6  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
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 10 25  1  0  0  0  0
 10 35  1  0  0  0  0
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 19 15  1  1  0  0  0
 17 20  2  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
 25 26  1  0  0  0  0
 25 33  2  0  0  0  0
 25 34  2  0  0  0  0
 26 27  2  0  0  0  0
 31 26  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,617)
6776

>  <Formula> (2,617)
C25H34CaN3O9PS

>  <MolWeight> (2,617)
623.668921

>  <Cat> (2,617)
S6581

>  <Name> (2,617)
Fosamprenavir calcium salt

>  <Synonyms> (2,617)
N/A

>  <Target> (2,617)
HIV Protease

>  <Form> (2,617)
Calcium salt

>  <CAS> (2,617)
226700-81-8

>  <URL> (2,617)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

csChFnd80/07302014132D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   13.4237    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6400    6.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    6.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863    6.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4863    6.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
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  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 23  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
 10 12  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
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 16 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
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M  END
>  <Mol_ID> (2,618)
6777

>  <Formula> (2,618)
C21H21N3O3

>  <MolWeight> (2,618)
363.40974

>  <Cat> (2,618)
S6582

>  <Name> (2,618)
Ozenoxacin

>  <Synonyms> (2,618)
N/A

>  <Target> (2,618)
Anti-infection

>  <Form> (2,618)
Free Base

>  <CAS> (2,618)
245765-41-7

>  <URL> (2,618)
http://www.selleck.cn/products/ozenoxacin.html

$$$$

csChFnd80/07302014132D

 40 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

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CDK

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Free Base

>  <CAS> (2,619)
1702809-17-3

>  <URL> (2,619)
http://www.selleck.cn/products/thz531.html

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csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,620)
6787

>  <Formula> (2,620)
C19H17N7O3

>  <MolWeight> (2,620)
391.38338

>  <Cat> (2,620)
S6616

>  <Name> (2,620)
ETC-159

>  <Synonyms> (2,620)
ETC-1922159

>  <Target> (2,620)
Wnt/beta-catenin

>  <Form> (2,620)
Free Base

>  <CAS> (2,620)
1638250-96-0

>  <URL> (2,620)
http://www.selleck.cn/products/etc-159.html

$$$$

csChFnd80/07302014132D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,621)
6788

>  <Formula> (2,621)
C16H16N6

>  <MolWeight> (2,621)
292.33844

>  <Cat> (2,621)
S6617

>  <Name> (2,621)
MSX-122

>  <Synonyms> (2,621)
N/A

>  <Target> (2,621)
CXCR

>  <Form> (2,621)
Free Base

>  <CAS> (2,621)
897657-95-3

>  <URL> (2,621)
http://www.selleck.cn/products/msx-122.html

$$$$

csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,622)
6789

>  <Formula> (2,622)
C22H21BrCl2N6O

>  <MolWeight> (2,622)
536.25174

>  <Cat> (2,622)
S6619

>  <Name> (2,622)
ABT 702 dihydrochloride

>  <Synonyms> (2,622)
N/A

>  <Target> (2,622)
Adenosine Receptor

>  <Form> (2,622)
Dihydrochloride

>  <CAS> (2,622)
1188890-28-9

>  <URL> (2,622)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

$$$$

csChFnd80/07302014132D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,623)
6790

>  <Formula> (2,623)
C19H21ClFN3O4S

>  <MolWeight> (2,623)
441.9041432

>  <Cat> (2,623)
S6620

>  <Name> (2,623)
Danirixin (GSK1325756)

>  <Synonyms> (2,623)
N/A

>  <Target> (2,623)
CXCR

>  <Form> (2,623)
Free Base

>  <CAS> (2,623)
954126-98-8

>  <URL> (2,623)
http://www.selleck.cn/products/danirixin.html

$$$$

csChFnd80/07302014132D

 42 47  0  0  0  0  0  0  0  0999 V2000
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Thrombin

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570406-98-3

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http://www.selleck.cn/products/avatrombopag.html

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csChFnd80/07302014132D

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>  <Synonyms> (2,625)
N/A

>  <Target> (2,625)
HIV Protease

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Free Base

>  <CAS> (2,625)
701213-36-7

>  <URL> (2,625)
http://www.selleck.cn/products/temsavir-bms-626529.html

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6795

>  <Formula> (2,626)
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S6626

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>  <Synonyms> (2,626)
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>  <Target> (2,626)
Dehydrogenase

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96187-53-0

>  <URL> (2,626)
http://www.selleck.cn/products/brequinar.html

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  5  6  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (2,627)
6796

>  <Formula> (2,627)
C21H29Cl2N3O3S

>  <MolWeight> (2,627)
474.44426

>  <Cat> (2,627)
S6627

>  <Name> (2,627)
E-4031 dihydrochloride

>  <Synonyms> (2,627)
N/A

>  <Target> (2,627)
Potassium Channel

>  <Form> (2,627)
Dihydrochloride

>  <CAS> (2,627)
113559-13-0

>  <URL> (2,627)
http://www.selleck.cn/products/e-4031-dihydrochloride.html

$$$$

csChFnd80/07302014132D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 18  5  2  0  0  0  0
  9  6  1  0  0  0  0
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 12  7  1  0  0  0  0
 16  9  2  0  0  0  0
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 22 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,628)
6799

>  <Formula> (2,628)
C25H28ClN3O4

>  <MolWeight> (2,628)
469.96052

>  <Cat> (2,628)
S6631

>  <Name> (2,628)
Belotecan (CKD-602) hydrochloride

>  <Synonyms> (2,628)
N/A

>  <Target> (2,628)
Topoisomerase

>  <Form> (2,628)
Hydrochloride

>  <CAS> (2,628)
213819-48-8

>  <URL> (2,628)
http://www.selleck.cn/products/belotecan-ckd-602-hydrochloride.html

$$$$

csChFnd80/07302014132D

 34 37  0  0  0  0  0  0  0  0999 V2000
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    3.1121    4.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9065    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0739    5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,629)
6800

>  <Formula> (2,629)
C27H24N2O5

>  <MolWeight> (2,629)
456.48986

>  <Cat> (2,629)
S6633

>  <Name> (2,629)
AM 095

>  <Synonyms> (2,629)
N/A

>  <Target> (2,629)
LPA Receptor

>  <Form> (2,629)
Free Base

>  <CAS> (2,629)
1228690-36-5

>  <URL> (2,629)
http://www.selleck.cn/products/am-095.html

$$$$

csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 17 20  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,630)
6803

>  <Formula> (2,630)
C20H12F5N3O4

>  <MolWeight> (2,630)
453.318996

>  <Cat> (2,630)
S6638

>  <Name> (2,630)
AMG-333

>  <Synonyms> (2,630)
N/A

>  <Target> (2,630)
Others

>  <Form> (2,630)
Free Base

>  <CAS> (2,630)
1416799-28-4

>  <URL> (2,630)
http://www.selleck.cn/products/amg-333.html

$$$$

csChFnd80/07302014132D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 27 32  2  0  0  0  0
 30 33  1  0  0  0  0
  4 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,640)
6823

>  <Formula> (2,640)
C24H20ClN5O3

>  <MolWeight> (2,640)
461.9003

>  <Cat> (2,640)
S6726

>  <Name> (2,640)
MK1064

>  <Synonyms> (2,640)
N/A

>  <Target> (2,640)
Others

>  <Form> (2,640)
Free Base

>  <CAS> (2,640)
1207253-08-4

>  <URL> (2,640)
http://www.selleck.cn/products/mk1064.html

$$$$

csChFnd80/07302014132D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,641)
6824

>  <Formula> (2,641)
C21H23ClFNO2

>  <MolWeight> (2,641)
375.8642232

>  <Cat> (2,641)
S6727

>  <Name> (2,641)
AX-024 HCl

>  <Synonyms> (2,641)
N/A

>  <Target> (2,641)
CDK

>  <Form> (2,641)
Hydrochloride

>  <CAS> (2,641)
1704801-24-0

>  <URL> (2,641)
http://www.selleck.cn/products/ax-024-hcl.html

$$$$

csChFnd80/07302014132D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  8  3  1  0  0  0  0
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  5  4  1  0  0  0  0
 15  5  2  0  0  0  0
  6 12  1  0  0  0  0
 16  6  2  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 10  8  2  0  0  0  0
 20  8  1  0  0  0  0
  9 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 17  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,642)
6826

>  <Formula> (2,642)
C10H14N5O4P

>  <MolWeight> (2,642)
299.223021

>  <Cat> (2,642)
S6729

>  <Name> (2,642)
Besifovir

>  <Synonyms> (2,642)
N/A

>  <Target> (2,642)
Anti-infection

>  <Form> (2,642)
Free Base

>  <CAS> (2,642)
441785-25-7

>  <URL> (2,642)
http://www.selleck.cn/products/besifovir.html

$$$$

csChFnd80/07302014132D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    4.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  5  3  2  0  0  0  0
  3  2  1  0  0  0  0
  8 12  1  0  0  0  0
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 13  9  1  0  0  0  0
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  4  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,643)
6827

>  <Formula> (2,643)
C22H25ClN6O

>  <MolWeight> (2,643)
424.9265

>  <Cat> (2,643)
S6730

>  <Name> (2,643)
CC-401 Hydrochloride

>  <Synonyms> (2,643)
N/A

>  <Target> (2,643)
JNK

>  <Form> (2,643)
Hydrochloride

>  <CAS> (2,643)
1438391-30-0

>  <URL> (2,643)
http://www.selleck.cn/products/cc-401-hydrochloride.html

$$$$

csChFnd80/07302014132D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  5  9  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
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,644)
6828

>  <Formula> (2,644)
C20H23ClFNO

>  <MolWeight> (2,644)
347.8541232

>  <Cat> (2,644)
S6731

>  <Name> (2,644)
Eliprodil (SL-820715)

>  <Synonyms> (2,644)
N/A

>  <Target> (2,644)
NMDAR

>  <Form> (2,644)
Free Base

>  <CAS> (2,644)
119431-25-3

>  <URL> (2,644)
http://www.selleck.cn/products/eliprodil.html

$$$$

csChFnd80/07302014132D

 28 29  0  0  0  0  0  0  0  0999 V2000
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Beta Amyloid

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519187-97-4

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http://www.selleck.cn/products/edonerpic-maleate.html

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Cannabinoid Receptor

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Free Base

>  <CAS> (2,646)
1392116-14-1

>  <URL> (2,646)
http://www.selleck.cn/products/id-5037.html

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csChFnd80/07302014132D

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Free Base

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447410-57-3

>  <URL> (2,647)
http://www.selleck.cn/products/sb-756050.html

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GPR

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>  <CAS> (2,648)
832714-46-2

>  <URL> (2,648)
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M  END
>  <Mol_ID> (2,649)
6844

>  <Formula> (2,649)
C19H26N2O3

>  <MolWeight> (2,649)
330.42134

>  <Cat> (2,649)
S6749

>  <Name> (2,649)
ASP-9521

>  <Synonyms> (2,649)
N/A

>  <Target> (2,649)
Others

>  <Form> (2,649)
Free Base

>  <CAS> (2,649)
1126084-37-4

>  <URL> (2,649)
http://www.selleck.cn/products/asp-9521.html

$$$$

csChFnd80/07302014132D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,650)
6848

>  <Formula> (2,650)
C20H23N3O2

>  <MolWeight> (2,650)
337.41552

>  <Cat> (2,650)
S6754

>  <Name> (2,650)
S1RA

>  <Synonyms> (2,650)
E-52862

>  <Target> (2,650)
Others

>  <Form> (2,650)
Free Base

>  <CAS> (2,650)
878141-96-9

>  <URL> (2,650)
http://www.selleck.cn/products/s1ra.html

$$$$

csChFnd80/07302014132D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,651)
6850

>  <Formula> (2,651)
C30H32ClFN2O

>  <MolWeight> (2,651)
491.0392832

>  <Cat> (2,651)
S6756

>  <Name> (2,651)
Siramesine HCl

>  <Synonyms> (2,651)
Lu 28-179 HCl

>  <Target> (2,651)
Others

>  <Form> (2,651)
Hydrochloride

>  <CAS> (2,651)
224177-60-0

>  <URL> (2,651)
http://www.selleck.cn/products/siramesine-hcl.html

$$$$

csChFnd80/07302014132D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,652)
6852

>  <Formula> (2,652)
C25H26N8O

>  <MolWeight> (2,652)
454.52694

>  <Cat> (2,652)
S7716

>  <Name> (2,652)
TAS-116

>  <Synonyms> (2,652)
N/A

>  <Target> (2,652)
HSP (e.g. HSP90)

>  <Form> (2,652)
Free Base

>  <CAS> (2,652)
1260533-36-5

>  <URL> (2,652)
http://www.selleck.cn/products/tas-116.html

$$$$

csChFnd80/07302014132D

 20 19  0  0  0  0  0  0  0  0999 V2000
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2230820-11-6

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>  <Target> (2,658)
Dehydrogenase

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Free Base

>  <CAS> (2,658)
2225819-06-5

>  <URL> (2,658)
http://www.selleck.cn/products/bay-2402234.html

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TAS-120

>  <Synonyms> (2,659)
N/A

>  <Target> (2,659)
FGFR

>  <Form> (2,659)
Free Base

>  <CAS> (2,659)
1448169-71-8

>  <URL> (2,659)
http://www.selleck.cn/products/tas-120.html

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>  <MolWeight> (2,660)
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>  <Synonyms> (2,660)
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>  <Target> (2,660)
Raf

>  <Form> (2,660)
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>  <CAS> (2,660)
1446113-23-0

>  <URL> (2,660)
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>  <Cat> (2,661)
S8861

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Mavacamten (MYK-461)

>  <Synonyms> (2,661)
N/A

>  <Target> (2,661)
Others

>  <Form> (2,661)
Free Base

>  <CAS> (2,661)
1642288-47-8

>  <URL> (2,661)
http://www.selleck.cn/products/myk-461.html

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csChFnd80/07302014132D

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6876

>  <Formula> (2,665)
C32H37NO8

>  <MolWeight> (2,665)
563.63808

>  <Cat> (2,665)
S9520

>  <Name> (2,665)
Lasofoxifene Tartrate

>  <Synonyms> (2,665)
N/A

>  <Target> (2,665)
Estrogen/progestogen

>  <Form> (2,665)
Free Base

>  <CAS> (2,665)
190791-29-8

>  <URL> (2,665)
http://www.selleck.cn/products/lasofoxifene-tartrate.html

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csChFnd80/07302014132D

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>  <Mol_ID> (2,666)
6878

>  <Formula> (2,666)
C12H19NO2

>  <MolWeight> (2,666)
209.28476

>  <Cat> (2,666)
S6632

>  <Name> (2,666)
Mirogabalin (DS-5565)

>  <Synonyms> (2,666)
N/A

>  <Target> (2,666)
Others

>  <Form> (2,666)
Free Base

>  <CAS> (2,666)
1138245-13-2

>  <URL> (2,666)
http://www.selleck.cn/products/mirogabalin-ds-5565.html

$$$$

csChFnd80/07302014132D

 29 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,667)
6879

>  <Formula> (2,667)
C22H27N5O2

>  <MolWeight> (2,667)
393.48208

>  <Cat> (2,667)
S6642

>  <Name> (2,667)
Branaplam (LMI070)

>  <Synonyms> (2,667)
N/A

>  <Target> (2,667)
Others

>  <Form> (2,667)
Free Base

>  <CAS> (2,667)
1562338-42-4

>  <URL> (2,667)
http://www.selleck.cn/products/branaplam-lmi070.html

$$$$

csChFnd80/07302014132D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,668)
6880

>  <Formula> (2,668)
C27H37Cl2N3O3

>  <MolWeight> (2,668)
522.50698

>  <Cat> (2,668)
S6719

>  <Name> (2,668)
E6446 (dihydrochloride)

>  <Synonyms> (2,668)
N/A

>  <Target> (2,668)
TLR

>  <Form> (2,668)
Dihydrochloride

>  <CAS> (2,668)
1345675-25-3

>  <URL> (2,668)
http://www.selleck.cn/products/e6446.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,669)
6882

>  <Formula> (2,669)
C78H108N18O21S2

>  <MolWeight> (2,669)
1697.93012

>  <Cat> (2,669)
P1039

>  <Name> (2,669)
Somatostatin Acetate

>  <Synonyms> (2,669)
Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys-OH(Cys3-Cys14)

>  <Target> (2,669)
5-alpha Reductase

>  <Form> (2,669)
Free Base

>  <CAS> (2,669)
38916-34-6

>  <URL> (2,669)
http://www.selleck.cn/products/somatostatin-acetate.html

$$$$

csChFnd80/07302014132D

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>  <Formula> (2,670)
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>  <MolWeight> (2,670)
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>  <Name> (2,670)
Goserelin Acetate

>  <Synonyms> (2,670)
N/A

>  <Target> (2,670)
Others

>  <Form> (2,670)
Free Base

>  <CAS> (2,670)
145781-92-6

>  <URL> (2,670)
http://www.selleck.cn/products/goserelin-acetate.html

$$$$
S5650 Sodium Hyaluronate.cdx
csChFnd80/07302014132D

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M  END
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6885

>  <Formula> (2,671)
C14H20NNaO11R

>  <MolWeight> (2,671)
401.29847

>  <Cat> (2,671)
S5650

>  <Name> (2,671)
Sodium Hyaluronate

>  <Target> (2,671)
Others

>  <Form> (2,671)
free base

>  <CAS> (2,671)
9067-32-7

>  <URL> (2,671)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07302014132D

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>  <Mol_ID> (2,672)
6891

>  <Formula> (2,672)
C12H10O7V

>  <MolWeight> (2,672)
317.1451

>  <Cat> (2,672)
S2255

>  <Name> (2,672)
BMOV

>  <Synonyms> (2,672)
Bis maltolato oxovanadium,Bis(maltolato)oxovanadium (IV),bis maltolato oxo vanadium

>  <Target> (2,672)
Others

>  <Form> (2,672)
Free Base

>  <CAS> (2,672)
38213-69-3

>  <URL> (2,672)
http://www.selleck.cn/products/bmov.html

$$$$

csChFnd80/07302014132D

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>  <Mol_ID> (2,673)
6892

>  <Formula> (2,673)
C11H15ClN2O5

>  <MolWeight> (2,673)
290.7002

>  <Cat> (2,673)
S2935

>  <Name> (2,673)
Nicotinamide Riboside Chloride

>  <Synonyms> (2,673)
N/A

>  <Target> (2,673)
Others

>  <Form> (2,673)
Chloride

>  <CAS> (2,673)
23111-00-4

>  <URL> (2,673)
http://www.selleck.cn/products/nicotinamide-riboside-chloride.html

$$$$

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C22H18F5N3O4

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S6649

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E7046?

>  <Synonyms> (2,674)
N/A

>  <Target> (2,674)
Prostaglandin Receptor

>  <Form> (2,674)
Free Base

>  <CAS> (2,674)
1369489-71-3

>  <URL> (2,674)
http://www.selleck.cn/products/e7046.html

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csChFnd80/07302014132D

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6902

>  <Formula> (2,675)
C18H12N6OS

>  <MolWeight> (2,675)
360.39248

>  <Cat> (2,675)
S6656

>  <Name> (2,675)
VAS2870

>  <Synonyms> (2,675)
N/A

>  <Target> (2,675)
NADPH-oxidase

>  <Form> (2,675)
Free Base

>  <CAS> (2,675)
722456-31-7

>  <URL> (2,675)
http://www.selleck.cn/products/vas2870.html

$$$$

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6905

>  <Formula> (2,676)
C28H28F2N6O3

>  <MolWeight> (2,676)
534.5571264

>  <Cat> (2,676)
S6659

>  <Name> (2,676)
BMS-927711

>  <Synonyms> (2,676)
BHV-3000

>  <Target> (2,676)
CGRP Receptor

>  <Form> (2,676)
Free Base

>  <CAS> (2,676)
1289023-67-1

>  <URL> (2,676)
http://www.selleck.cn/products/bms-927711.html

$$$$

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6907

>  <Formula> (2,677)
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AST-487

>  <Synonyms> (2,677)
N/A

>  <Target> (2,677)
FLT3

>  <Form> (2,677)
Free Base

>  <CAS> (2,677)
630124-46-8

>  <URL> (2,677)
http://www.selleck.cn/products/ast-487.html

$$$$

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N/A

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Endothelin Receptor

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Free Base

>  <CAS> (2,678)
254740-64-2

>  <URL> (2,678)
http://www.selleck.cn/products/sparsentan.html

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Dehydrogenase

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Free Base

>  <CAS> (2,679)
198821-22-6

>  <URL> (2,679)
http://www.selleck.cn/products/merimepodib.html

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>  <MolWeight> (2,680)
383.44574

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S8500

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N/A

>  <Target> (2,680)
Akt

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Free Base

>  <CAS> (2,680)
1402608-02-9

>  <URL> (2,680)
http://www.selleck.cn/products/bay1125976.html

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M  END
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6926

>  <Formula> (2,681)
C26H21F2N5O2S

>  <MolWeight> (2,681)
505.5390464

>  <Cat> (2,681)
S8882

>  <Name> (2,681)
ODM-203

>  <Synonyms> (2,681)
N/A

>  <Target> (2,681)
FGFR

>  <Form> (2,681)
Free Base

>  <CAS> (2,681)
1430723-35-5

>  <URL> (2,681)
http://www.selleck.cn/products/odm-203.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,682)
6927

>  <Formula> (2,682)
C28H31N3O8S

>  <MolWeight> (2,682)
569.62604

>  <Cat> (2,682)
S8893

>  <Name> (2,682)
ND-630

>  <Synonyms> (2,682)
NDI-010976,ND-630

>  <Target> (2,682)
Acetyl-CoA carboxylase

>  <Form> (2,682)
Free Base

>  <CAS> (2,682)
1434635-54-7

>  <URL> (2,682)
http://www.selleck.cn/products/nd-630.html

$$$$

csChFnd80/07302014132D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,683)
6931

>  <Formula> (2,683)
C21H23N4O7PS2

>  <MolWeight> (2,683)
538.533681

>  <Cat> (2,683)
S8927

>  <Name> (2,683)
GSK2983559 (compound 3)

>  <Synonyms> (2,683)
RIP2 kinase inhibitor 1,RIPK2-IN-1

>  <Target> (2,683)
RIP

>  <Form> (2,683)
Free Base

>  <CAS> (2,683)
1579965-12-0

>  <URL> (2,683)
http://www.selleck.cn/products/gsk2983559-compound-3.html

$$$$

csChFnd80/07302014132D

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M  END
>  <Mol_ID> (2,684)
6938

>  <Formula> (2,684)
C45H73NO16

>  <MolWeight> (2,684)
884.05822

>  <Cat> (2,684)
S9144

>  <Name> (2,684)
Solasonine

>  <Synonyms> (2,684)
N/A

>  <Target> (2,684)
Immunology & Inflammation related

>  <Form> (2,684)
Free Base

>  <CAS> (2,684)
19121-58-5

>  <URL> (2,684)
http://www.selleck.cn/products/solasonine.html

$$$$

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M  END
>  <Mol_ID> (2,685)
6939

>  <Formula> (2,685)
C45H73NO15

>  <MolWeight> (2,685)
868.05882

>  <Cat> (2,685)
S9145

>  <Name> (2,685)
Solamargine

>  <Synonyms> (2,685)
N/A

>  <Target> (2,685)
P-gp

>  <Form> (2,685)
Free Base

>  <CAS> (2,685)
20311-51-7

>  <URL> (2,685)
http://www.selleck.cn/products/solamargine.html

$$$$

csChFnd80/07302014132D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,686)
6944

>  <Formula> (2,686)
C23H28N2O5S2

>  <MolWeight> (2,686)
476.60882

>  <Cat> (2,686)
S2100

>  <Name> (2,686)
Temocapril

>  <Synonyms> (2,686)
CS-622

>  <Target> (2,686)
RAAS

>  <Form> (2,686)
Free Base

>  <CAS> (2,686)
111902-57-9

>  <URL> (2,686)
http://www.selleck.cn/products/temocapril.html

$$$$

csChFnd80/07302014132D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    9.7741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9811    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
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 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 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> (2,687)
6948

>  <Formula> (2,687)
C18H16N2O3

>  <MolWeight> (2,687)
308.33124

>  <Cat> (2,687)
S2307

>  <Name> (2,687)
Roquinimex

>  <Synonyms> (2,687)
FCF 89, Linomide, LS 2616

>  <Target> (2,687)
Immunology & Inflammation related

>  <Form> (2,687)
Free Base

>  <CAS> (2,687)
84088-42-6

>  <URL> (2,687)
http://www.selleck.cn/products/roquinimex.html

$$$$

csChFnd80/07302014132D

 19 20  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 N   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
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 Cl  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,688)
6950

>  <Formula> (2,688)
C14H19ClN2O2

>  <MolWeight> (2,688)
282.76586

>  <Cat> (2,688)
S2419

>  <Name> (2,688)
Eprobemide

>  <Synonyms> (2,688)
Befol, LIS 630

>  <Target> (2,688)
MAO

>  <Form> (2,688)
Free Base

>  <CAS> (2,688)
87940-60-1

>  <URL> (2,688)
http://www.selleck.cn/products/eprobemide.html

$$$$

csChFnd80/07302014132D

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.5490    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7614    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7614    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.5874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6110    2.7995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3985    2.0996    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
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 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
 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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 24  1  0  0  0  0
 17 18  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,689)
6951

>  <Formula> (2,689)
C23H20F3N5O2

>  <MolWeight> (2,689)
455.4324096

>  <Cat> (2,689)
S2421

>  <Name> (2,689)
PF-04457845

>  <Synonyms> (2,689)
PF-4457845

>  <Target> (2,689)
FAAH

>  <Form> (2,689)
Free Base

>  <CAS> (2,689)
1020315-31-4

>  <URL> (2,689)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/07302014132D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6162    4.1712    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8191    3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.4032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4351    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    1.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    5.5558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6256    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,690)
6952

>  <Formula> (2,690)
C7H6N4O2

>  <MolWeight> (2,690)
178.14814

>  <Cat> (2,690)
S2426

>  <Name> (2,690)
Tirapazamine

>  <Synonyms> (2,690)
NSC 130181, SR 259075, SR 4233, Tirazone, WIN 59075

>  <Target> (2,690)
Others

>  <Form> (2,690)
Free Base

>  <CAS> (2,690)
27314-97-2

>  <URL> (2,690)
http://www.selleck.cn/products/tirapazamine.html

$$$$

csChFnd80/07302014132D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,691)
6955

>  <Formula> (2,691)
C2H4N4O2

>  <MolWeight> (2,691)
116.07876

>  <Cat> (2,691)
S2430

>  <Name> (2,691)
Azodicarbonamide

>  <Synonyms> (2,691)
ADA, HPH-116, NSC 674447

>  <Target> (2,691)
Anti-infection

>  <Form> (2,691)
Free Base

>  <CAS> (2,691)
123-77-3

>  <URL> (2,691)
http://www.selleck.cn/products/azodicarbonamide.html

$$$$

csChFnd80/07302014132D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.0725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0620    3.1724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6372    3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,692)
6957

>  <Formula> (2,692)
C8H9ClN2O2S

>  <MolWeight> (2,692)
232.68726

>  <Cat> (2,692)
S2434

>  <Name> (2,692)
IDRA-21

>  <Synonyms> (2,692)
N/A

>  <Target> (2,692)
GluR

>  <Form> (2,692)
Free Base

>  <CAS> (2,692)
22503-72-6

>  <URL> (2,692)
http://www.selleck.cn/products/idra-21.html

$$$$

csChFnd80/07302014132D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    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
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    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,693)
6958

>  <Formula> (2,693)
C25H24N2O6

>  <MolWeight> (2,693)
448.46786

>  <Cat> (2,693)
S2436

>  <Name> (2,693)
Pranidipine

>  <Synonyms> (2,693)
Acalas, OPC 13340

>  <Target> (2,693)
Calcium Channel

>  <Form> (2,693)
Free Base

>  <CAS> (2,693)
99522-79-9

>  <URL> (2,693)
http://www.selleck.cn/products/pranidipine.html

$$$$

csChFnd80/07302014132D

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  3  5  1  0  0  0  0
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  5  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,694)
6962

>  <Formula> (2,694)
C13H18N2O2

>  <MolWeight> (2,694)
234.29422

>  <Cat> (2,694)
S2465

>  <Name> (2,694)
CPI-1189

>  <Synonyms> (2,694)
REN 1654,REN 1189

>  <Target> (2,694)
TNF-alpha

>  <Form> (2,694)
Free Base

>  <CAS> (2,694)
183619-38-7

>  <URL> (2,694)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/07302014132D

 44 45  0  0  0  0  0  0  0  0999 V2000
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   11.6324    9.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20  5  1  6  0  0  0
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  9 40  2  0  0  0  0
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 24 14  1  6  0  0  0
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 22 23  1  6  0  0  0
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M  END
>  <Mol_ID> (2,695)
6964

>  <Formula> (2,695)
C28H42ClF3N4O7

>  <MolWeight> (2,695)
639.1038896

>  <Cat> (2,695)
S2488

>  <Name> (2,695)
VTP-27999 TFA

>  <Synonyms> (2,695)
VTP-27999 Trifluoroacetate, VTP-27999 2,2,2-trifluoroacetate

>  <Target> (2,695)
RAAS

>  <Form> (2,695)
TFA

>  <CAS> (2,695)
1013937-63-7

>  <URL> (2,695)
http://www.selleck.cn/products/vtp-27999-tfa.html

$$$$

csChFnd80/07302014132D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4985    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0229    4.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1174    3.1076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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
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M  END
>  <Mol_ID> (2,696)
6965

>  <Formula> (2,696)
C12H13N3O3S

>  <MolWeight> (2,696)
279.31492

>  <Cat> (2,696)
S2600

>  <Name> (2,696)
Fexinidazole

>  <Synonyms> (2,696)
HOE-239, Fexinidazole Winthrop

>  <Target> (2,696)
DNA/RNA Synthesis

>  <Form> (2,696)
Free Base

>  <CAS> (2,696)
59729-37-2

>  <URL> (2,696)
http://www.selleck.cn/products/fexinidazole.html

$$$$

csChFnd80/07302014132D

 13 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,697)
6966

>  <Formula> (2,697)
C10H7IN2

>  <MolWeight> (2,697)
282.08045

>  <Cat> (2,697)
S2643

>  <Name> (2,697)
4-IPP

>  <Synonyms> (2,697)
4-Iodo-6-phenylpyrimidine

>  <Target> (2,697)
Immunology & Inflammation related

>  <Form> (2,697)
Free Base

>  <CAS> (2,697)
41270-96-6

>  <URL> (2,697)
http://www.selleck.cn/products/4-ipp.html

$$$$

csChFnd80/07302014132D

 22 25  0  0  0  0  0  0  0  0999 V2000
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