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 27 22  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 38 34  1  0  0  0  0
M  END
>  <Mol_ID> (4)
5

>  <Formula> (4)
C27H32ClN5O5

>  <MolWeight> (4)
542.02648

>  <Cat> (4)
S1006

>  <Name> (4)
Saracatinib (AZD0530)

>  <Synonyms> (4)
N/A 

>  <Target> (4)
Src, Bcr-Abl

>  <Form> (4)
Free Base

>  <CAS> (4)
379231-04-6

>  <URL> (4)
http://www.selleckchem.com/products/AZD0530.html

$$$$
untitled.cdx
csChFnd80/04221913372D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (5)
8

>  <Formula> (5)
C19H25BN4O4

>  <MolWeight> (5)
384.2372

>  <Cat> (5)
S1013

>  <Name> (5)
Bortezomib (Velcade)

>  <Synonyms> (5)
MG-341, PS-341

>  <Target> (5)
Proteasome

>  <Form> (5)
Free Base

>  <CAS> (5)
179324-69-7

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

$$$$
untitled.cdx
csChFnd80/04221913372D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 12  1  0  0  0  0
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 20 15  1  0  0  0  0
 13 21  1  0  0  0  0
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  1 23  1  0  0  0  0
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 23 26  1  0  0  0  0
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M  END
>  <Mol_ID> (6)
10

>  <Formula> (6)
C25H27FN4O3

>  <MolWeight> (6)
450.5052832

>  <Cat> (6)
S1017

>  <Name> (6)
Cediranib (AZD2171)

>  <Synonyms> (6)
Recentin 

>  <Target> (6)
VEGFR, Flt

>  <Form> (6)
Free Base

>  <CAS> (6)
288383-20-0

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

$$$$
Dasatinib.cdx
csChFnd80/04221913372D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (7)
12

>  <Formula> (7)
C22H26ClN7O2S

>  <MolWeight> (7)
488.00554

>  <Cat> (7)
S1021

>  <Name> (7)
Dasatinib

>  <Synonyms> (7)
BMS-354825

>  <Target> (7)
Src, Bcr-Abl, c-Kit

>  <Form> (7)
Free Base

>  <CAS> (7)
302962-49-8

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

$$$$
untitled.cdx
csChFnd80/04221913372D

 71 74  0  0  0  0  0  0  0  0999 V2000
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Deforolimus (MK-8669) 

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mTOR

>  <Form> (8)
Free Base

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572924-54-0

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

$$$$
untitled.cdx
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15

>  <Formula> (9)
C22H24ClFN4O3

>  <MolWeight> (9)
446.9023632

>  <Cat> (9)
S1025

>  <Name> (9)
Gefitinib (ZD1839)

>  <Synonyms> (9)
N/A

>  <Target> (9)
EGFR

>  <Form> (9)
Free Base

>  <CAS> (9)
184475-35-2

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

$$$$
Imatinib Mesylate.cdx
csChFnd80/04221913372D

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16

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C30H35N7O4S

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>  <Cat> (10)
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>  <Name> (10)
Imatinib Mesylate (STI571)

>  <Synonyms> (10)
CGP-57148B, ST-1571 Mesylate

>  <Target> (10)
PDGFR, c-Kit, Bcr-Abl

>  <Form> (10)
Mesylate

>  <CAS> (10)
220127-57-1

>  <URL> (10)
http://www.selleckchem.com/products/Imatinib-Mesylate.html

$$$$
Lapatinib Ditosylate.cdx
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>  <Mol_ID> (11)
17

>  <Formula> (11)
C43H42ClFN4O10S3

>  <MolWeight> (11)
925.4607832

>  <Cat> (11)
S1028

>  <Name> (11)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (11)
GW-57201

>  <Target> (11)
EGFR, HER2

>  <Form> (11)
Ditosylat

>  <CAS> (11)
388082-77-7

>  <URL> (11)
http://www.selleckchem.com/products/Lapatinib-Ditosylate.html

$$$$
untitled.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (12)
19

>  <Formula> (12)
C21H23N3O2

>  <MolWeight> (12)
349.42622

>  <Cat> (12)
S1030

>  <Name> (12)
Panobinostat (LBH589)

>  <Synonyms> (12)
N/A 

>  <Target> (12)
HDAC 

>  <Form> (12)
Free Base

>  <CAS> (12)
404950-80-7

>  <URL> (12)
http://www.selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
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>  <Mol_ID> (13)
21

>  <Formula> (13)
C28H22F3N7O

>  <MolWeight> (13)
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>  <Cat> (13)
S1033

>  <Name> (13)
Nilotinib (AMN-107)

>  <Synonyms> (13)
Tasigna 

>  <Target> (13)
Bcr-Abl

>  <Form> (13)
Free Base

>  <CAS> (13)
641571-10-0

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

$$$$
untitled.cdx
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>  <Mol_ID> (14)
22

>  <Formula> (14)
C21H24ClN7O2S

>  <MolWeight> (14)
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>  <Cat> (14)
S1035

>  <Name> (14)
Pazopanib HCl

>  <Synonyms> (14)
GW786034

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

>  <Form> (14)
Hydrochloride

>  <CAS> (14)
635702-64-6

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

$$$$
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>  <Mol_ID> (15)
23

>  <Formula> (15)
C16H14F3IN2O4

>  <MolWeight> (15)
482.1930396

>  <Cat> (15)
S1036

>  <Name> (15)
PD0325901

>  <Synonyms> (15)
N/A

>  <Target> (15)
MEK 

>  <Form> (15)
Free Base

>  <CAS> (15)
391210-10-9

>  <URL> (15)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
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csChFnd80/04221913372D

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>  <Mol_ID> (16)
25

>  <Formula> (16)
C18H20N2O3

>  <MolWeight> (16)
312.363

>  <Cat> (16)
S2244

>  <Name> (16)
AR-42 (HDAC-42)

>  <Synonyms> (16)
OSU-HDAC42

>  <Target> (16)
HDAC 

>  <Form> (16)
Free Base

>  <CAS> (16)
935881-37-1

>  <URL> (16)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
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>  <Mol_ID> (17)
26

>  <Formula> (17)
C19H16N4O3

>  <MolWeight> (17)
348.35534

>  <Cat> (17)
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>  <Name> (17)
PI-103

>  <Synonyms> (17)
N/A

>  <Target> (17)
DNA-PK, PI3K, mTOR

>  <Form> (17)
Free Base

>  <CAS> (17)
371935-74-9

>  <URL> (17)
http://www.selleckchem.com/products/PI-103.html

$$$$
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>  <Mol_ID> (18)
27

>  <Formula> (18)
C51H79NO13

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914.17186

>  <Cat> (18)
S1039

>  <Name> (18)
Rapamycin (Sirolimus)

>  <Synonyms> (18)
N/A 

>  <Target> (18)
mTOR 

>  <Form> (18)
Free Base

>  <CAS> (18)
53123-88-9

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

$$$$

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>  <Mol_ID> (19)
28

>  <Formula> (19)
C28H24ClF3N4O6S

>  <MolWeight> (19)
637.0265696

>  <Cat> (19)
S1040

>  <Name> (19)
Sorafenib Tosylate

>  <Synonyms> (19)
Bay 43-9006 

>  <Target> (19)
VEGFR, PDGFR, Raf

>  <Form> (19)
Tosylate

>  <CAS> (19)
475207-59-1

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

$$$$
untitled.cdx
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>  <Mol_ID> (20)
29

>  <Formula> (20)
C15H13N3S

>  <MolWeight> (20)
267.34882

>  <Cat> (20)
S1041

>  <Name> (20)
STF-62247

>  <Synonyms> (20)
N/A

>  <Target> (20)
Others

>  <Form> (20)
Free Base

>  <CAS> (20)
315702-99-9

>  <URL> (20)
http://www.selleckchem.com/products/STF-62247.html

$$$$
vorinostat.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (21)
31

>  <Formula> (21)
C14H20N2O3

>  <MolWeight> (21)
264.3202

>  <Cat> (21)
S1047

>  <Name> (21)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (21)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (21)
HDAC

>  <Form> (21)
Free Base

>  <CAS> (21)
149647-78-9

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

$$$$
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M  END
>  <Mol_ID> (22)
32

>  <Formula> (22)
C23H28N8OS

>  <MolWeight> (22)
464.58642

>  <Cat> (22)
S1048

>  <Name> (22)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (22)
N/A 

>  <Target> (22)
Aurora Kinase

>  <Form> (22)
Free Base

>  <CAS> (22)
639089-54-6

>  <URL> (22)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (23)
33

>  <Formula> (23)
C14H23Cl2N3O

>  <MolWeight> (23)
320.25792

>  <Cat> (23)
S1049

>  <Name> (23)
Y-27632 2HCl

>  <Synonyms> (23)
N/A

>  <Target> (23)
ROCK

>  <Form> (23)
Dihydrochloride

>  <CAS> (23)
129830-38-2

>  <URL> (23)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (24)
35

>  <Formula> (24)
C21H20N4O3

>  <MolWeight> (24)
376.4085

>  <Cat> (24)
S1053

>  <Name> (24)
Entinostat (MS-275, SNDX-275)

>  <Synonyms> (24)
SNDX-275

>  <Target> (24)
HDAC 

>  <Form> (24)
Free Base

>  <CAS> (24)
209783-80-2

>  <URL> (24)
http://www.selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (25)
36

>  <Formula> (25)
C32H29N5O2

>  <MolWeight> (25)
515.60496

>  <Cat> (25)
S1055

>  <Name> (25)
Enzastaurin (LY317615)

>  <Synonyms> (25)
N/A 

>  <Target> (25)
PKC 

>  <Form> (25)
Free Base

>  <CAS> (25)
170364-57-5

>  <URL> (25)
http://www.selleckchem.com/products/Enzastaurin.html

$$$$
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M  END
>  <Mol_ID> (26)
37

>  <Formula> (26)
C21H23N3O4S

>  <MolWeight> (26)
413.49002

>  <Cat> (26)
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>  <Name> (26)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (26)
N/A 

>  <Target> (26)
Bcl-2 

>  <Form> (26)
Mesylate

>  <CAS> (26)
803712-79-0

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

$$$$
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>  <Mol_ID> (27)
38

>  <Formula> (27)
C24H23FN4O3

>  <MolWeight> (27)
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>  <Cat> (27)
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>  <Name> (27)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (27)
KU-0059436 

>  <Target> (27)
PARP 

>  <Form> (27)
Free Base

>  <CAS> (27)
763113-22-0

>  <URL> (27)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

$$$$
nutlin-3.cdx
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>  <Mol_ID> (28)
39

>  <Formula> (28)
C30H30Cl2N4O4

>  <MolWeight> (28)
581.4896

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S1061

>  <Name> (28)
Nutlin-3

>  <Synonyms> (28)
N/A

>  <Target> (28)
Mdm2

>  <Form> (28)
Free Base

>  <CAS> (28)
548472-68-0

>  <URL> (28)
http://www.selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
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>  <Mol_ID> (29)
41

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C23H27N7O3S2

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>  <Cat> (29)
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>  <Name> (29)
Pictilisib (GDC-0941)

>  <Synonyms> (29)
RG7321

>  <Target> (29)
PI3K 

>  <Form> (29)
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>  <CAS> (29)
957054-30-7

>  <URL> (29)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
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HSP

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Free Base

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747412-49-3

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SB 203580

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p38 MAPK 

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Free Base

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152121-47-6

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http://www.selleckchem.com/products/SB-203580.html

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N/A

>  <Target> (32)
p38 MAPK 

>  <Form> (32)
Free Base

>  <CAS> (32)
152121-30-7

>  <URL> (32)
http://www.selleckchem.com/products/SB-202190.html

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Akt

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1032350-13-2

>  <URL> (33)
http://www.selleckchem.com/products/MK-2206.html

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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (34)
49

>  <Formula> (34)
C28H30ClN5O4S

>  <MolWeight> (34)
568.0869

>  <Cat> (34)
S1080

>  <Name> (34)
SU11274

>  <Synonyms> (34)
PKI-SU11274

>  <Target> (34)
c-Met 

>  <Form> (34)
Free Base

>  <CAS> (34)
658084-23-2

>  <URL> (34)
http://www.selleckchem.com/products/SU11274.html

$$$$
untitled.cdx
csChFnd80/04221913372D

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  1  7  1  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (35)
50

>  <Formula> (35)
C19H14Cl2N2O3S

>  <MolWeight> (35)
421.29706

>  <Cat> (35)
S1082

>  <Name> (35)
Vismodegib (GDC-0449)

>  <Synonyms> (35)
N/A 

>  <Target> (35)
Hedgehog, P-gp

>  <Form> (35)
Free Base

>  <CAS> (35)
879085-55-9

>  <URL> (35)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
Brivanib.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (36)
51

>  <Formula> (36)
C19H19FN4O3

>  <MolWeight> (36)
370.3775632

>  <Cat> (36)
S1084

>  <Name> (36)
Brivanib (BMS-540215)

>  <Synonyms> (36)
N/A 

>  <Target> (36)
VEGFR, FGFR

>  <Form> (36)
Free Base

>  <CAS> (36)
649735-46-6

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

$$$$
untitled.cdx
csChFnd80/04221913372D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 20  9  1  0  0  0  0
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M  END
>  <Mol_ID> (37)
52

>  <Formula> (37)
C15H14N2O4S

>  <MolWeight> (37)
318.34766

>  <Cat> (37)
S1085

>  <Name> (37)
Belinostat (PXD101)

>  <Synonyms> (37)
N/A 

>  <Target> (37)
HDAC 

>  <Form> (37)
Free Base

>  <CAS> (37)
414864-00-9

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

$$$$
untitled.cdx
csChFnd80/04221913372D

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587871-26-9

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404951-53-7

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Aurora Kinase

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Free Base

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331771-20-1

>  <URL> (42)
http://www.selleckchem.com/products/ZM-447439.html

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66

>  <Formula> (43)
C19H17NO3

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LY294002

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N/A

>  <Target> (43)
PI3K 

>  <Form> (43)
Free Base

>  <CAS> (43)
154447-36-6

>  <URL> (43)
http://www.selleckchem.com/products/LY294002.html

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OSU 03012.cdx
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67

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C26H19F3N4O

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S1106

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OSU-03012 (AR-12)

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AR-12 

>  <Target> (44)
PDK-1

>  <Form> (44)
Free Base

>  <CAS> (44)
742112-33-0

>  <URL> (44)
http://www.selleckchem.com/products/OSU-03012.html

$$$$
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>  <Mol_ID> (45)
68

>  <Formula> (45)
C20H22N6OS2

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U0126-EtOH

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N/A

>  <Target> (45)
MEK

>  <Form> (45)
Ethanolate

>  <CAS> (45)
1173097-76-1

>  <URL> (45)
http://www.selleckchem.com/products/U0126.html

$$$$
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Danusertib (PHA-739358)

>  <Synonyms> (46)
N/A 

>  <Target> (46)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (46)
Free Base

>  <CAS> (46)
827318-97-8

>  <URL> (46)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

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74

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Everolimus (RAD001)

>  <Synonyms> (47)
Certican, Zortress, Afinitor

>  <Target> (47)
mTOR

>  <Form> (47)
Free Base

>  <CAS> (47)
159351-69-6

>  <URL> (47)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
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Mocetinostat (MGCD0103)

>  <Synonyms> (48)
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>  <Target> (48)
HDAC 

>  <Form> (48)
Free Base

>  <CAS> (48)
726169-73-9

>  <URL> (48)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
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C25H24ClN7OS

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SRT1720 HCl

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N/A

>  <Target> (49)
Sirtuin

>  <Form> (49)
Hydrochloride

>  <CAS> (49)
1001645-58-4

>  <URL> (49)
http://www.selleckchem.com/products/SRT1720.html

$$$$
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79

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S1133

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MLN8237 (Alisertib)

>  <Synonyms> (50)
Alisertib

>  <Target> (50)
Aurora Kinase

>  <Form> (50)
Free Base

>  <CAS> (50)
1028486-01-2

>  <URL> (50)
http://www.selleckchem.com/products/MLN8237.html

$$$$
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>  <Mol_ID> (51)
81

>  <Formula> (51)
C19H23N7O2

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S1134

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AT9283

>  <Synonyms> (51)
N/A

>  <Target> (51)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (51)
Free Base

>  <CAS> (51)
896466-04-9

>  <URL> (51)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
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>  <Mol_ID> (52)
84

>  <Formula> (52)
C31H43N3O8

>  <MolWeight> (52)
585.68842

>  <Cat> (52)
S1141

>  <Name> (52)
17-AAG (Tanespimycin)

>  <Synonyms> (52)
N/A 

>  <Target> (52)
HSP

>  <Form> (52)
Free Base

>  <CAS> (52)
75747-14-7

>  <URL> (52)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$

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>  <Mol_ID> (53)
85

>  <Formula> (53)
C22H24FN5O4

>  <MolWeight> (53)
441.4554632

>  <Cat> (53)
S1138 

>  <Name> (53)
Brivanib alaninate (BMS-582664)

>  <Synonyms> (53)
N/A 

>  <Target> (53)
VEGFR, FGFR

>  <Form> (53)
Alaninate

>  <CAS> (53)
649735-63-7

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

$$$$
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>  <Mol_ID> (54)
90

>  <Formula> (54)
C26H30FN7O3

>  <MolWeight> (54)
507.5599032

>  <Cat> (54)
S1147

>  <Name> (54)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (54)
AZD1152 

>  <Target> (54)
Aurora Kinase

>  <Form> (54)
Free Base

>  <CAS> (54)
722544-51-6

>  <URL> (54)
http://www.selleckchem.com/products/AZD1152-HQPA.html

$$$$
Paclitaxel.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (55)
92

>  <Formula> (55)
C47H51NO14

>  <MolWeight> (55)
853.90614

>  <Cat> (55)
S1150

>  <Name> (55)
Paclitaxel (Taxol)

>  <Synonyms> (55)
N/A 

>  <Target> (55)
Microtubule Associated

>  <Form> (55)
Free Base

>  <CAS> (55)
33069-62-4

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

$$$$
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>  <Mol_ID> (61)
107

>  <Formula> (61)
C21H15ClF4N4O3

>  <MolWeight> (61)
482.8154128

>  <Cat> (61)
S1178

>  <Name> (61)
Regorafenib (BAY 73-4506)

>  <Synonyms> (61)
BAY 73-4506

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

>  <Form> (61)
Free Base

>  <CAS> (61)
755037-03-7

>  <URL> (61)
http://www.selleckchem.com/products/BAY-73-4506.html

$$$$
ENMD-2076.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (62)
110

>  <Formula> (62)
C21H25N7

>  <MolWeight> (62)
375.4701

>  <Cat> (62)
S1181

>  <Name> (62)
ENMD-2076

>  <Synonyms> (62)
N/A 

>  <Target> (62)
Flt, Aurora Kinase, VEGFR

>  <Form> (62)
Tartaric Acid 

>  <CAS> (62)
934353-76-1

>  <URL> (62)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
bicalutamide.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (63)
117

>  <Formula> (63)
C18H14F4N2O4S

>  <MolWeight> (63)
430.3733728

>  <Cat> (63)
S1190

>  <Name> (63)
Bicalutamide (Casodex)

>  <Synonyms> (63)
N/A 

>  <Target> (63)
Androgen Receptor, P450

>  <Form> (63)
Free Base

>  <CAS> (63)
90357-06-5

>  <URL> (63)
http://www.selleckchem.com/products/Bicalutamide(Casodex).html

$$$$
Fulvestrant.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (64)
118

>  <Formula> (64)
C32H47F5O3S

>  <MolWeight> (64)
606.770796

>  <Cat> (64)
S1191

>  <Name> (64)
Fulvestrant (Faslodex)

>  <Synonyms> (64)
N/A 

>  <Target> (64)
Estrogen/progestogen Receptor

>  <Form> (64)
Free Base

>  <CAS> (64)
129453-61-8

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (65)
120

>  <Formula> (65)
C24H26N4O4

>  <MolWeight> (65)
434.48764

>  <Cat> (65)
S1194

>  <Name> (65)
CUDC-101

>  <Synonyms> (65)
N/A

>  <Target> (65)
HDAC, EGFR, HER2

>  <Form> (65)
Free Base

>  <CAS> (65)
1012054-59-9

>  <URL> (65)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (66)
126

>  <Formula> (66)
C27H30ClNO11

>  <MolWeight> (66)
579.9802

>  <Cat> (66)
S1208

>  <Name> (66)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (66)
N/A 

>  <Target> (66)
Topoisomerase

>  <Form> (66)
Hydrochloride

>  <CAS> (66)
25316-40-9

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

$$$$
Clofarabine.cdx
csChFnd80/04221913372D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (67)
131

>  <Formula> (67)
C10H11ClFN5O3

>  <MolWeight> (67)
303.6774432

>  <Cat> (67)
S1218

>  <Name> (67)
Clofarabine

>  <Synonyms> (67)
Clolar, Evoltra

>  <Target> (67)
DNA/RNA Synthesis

>  <Form> (67)
Free Base

>  <CAS> (67)
123318-82-1

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

$$$$
Etoposide.cdx
csChFnd80/04221913372D

 47 53  0  0  0  0  0  0  0  0999 V2000
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135

>  <Formula> (68)
C29H32O13

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588.55658

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Etoposide (VP-16)
Etoposide

>  <Synonyms> (68)
Vepesid 

>  <Target> (68)
Topoisomerase

>  <Form> (68)
Free Base

>  <CAS> (68)
33419-42-0

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

$$$$
KU-0063794.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (69)
136

>  <Formula> (69)
C25H31N5O4

>  <MolWeight> (69)
465.54474

>  <Cat> (69)
S1226

>  <Name> (69)
Ku-0063794

>  <Synonyms> (69)
N/A

>  <Target> (69)
mTOR 

>  <Form> (69)
Free Base

>  <CAS> (69)
938440-64-3

>  <URL> (69)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/04221913372D

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>  <Mol_ID> (70)
137

>  <Formula> (70)
C28H28ClNO4S

>  <MolWeight> (70)
510.04422

>  <Cat> (70)
S1227

>  <Name> (70)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (70)
Raloxifene Hydrochloride, keoxifene

>  <Target> (70)
Estrogen/progestogen Receptor

>  <Form> (70)
Hydrochloride

>  <CAS> (70)
82640-04-8

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

$$$$
Topotecan.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (71)
140

>  <Formula> (71)
C23H24ClN3O5

>  <MolWeight> (71)
457.90676

>  <Cat> (71)
S1231

>  <Name> (71)
Topotecan HCl

>  <Synonyms> (71)
Hycamtin, NSC 609699

>  <Target> (71)
Topoisomerase 

>  <Form> (71)
Hydrochloride

>  <CAS> (71)
119413-54-6

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (72)
141

>  <Formula> (72)
C19H26O3

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S1233

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2-Methoxyestradiol

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2-ME2

>  <Target> (72)
HIF

>  <Form> (72)
Free Base

>  <CAS> (72)
362-07-2

>  <URL> (72)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Letrozole.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (73)
142

>  <Formula> (73)
C17H11N5

>  <MolWeight> (73)
285.30274

>  <Cat> (73)
S1235

>  <Name> (73)
Letrozole

>  <Synonyms> (73)
Femara, Piroxicam 

>  <Target> (73)
Aromatase 

>  <Form> (73)
Free Base

>  <CAS> (73)
112809-51-5

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

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/04221913372D

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>  <Mol_ID> (74)
143

>  <Formula> (74)
C6H6N6O2

>  <MolWeight> (74)
194.15084

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S1237

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Temozolomide

>  <Synonyms> (74)
Methazolastone, Temodar, Temodal

>  <Target> (74)
DNA/RNA Synthesis

>  <Form> (74)
Free Base

>  <CAS> (74)
85622-93-1

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

$$$$
JNJ-7706621.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (75)
147

>  <Formula> (75)
C15H12F2N6O3S

>  <MolWeight> (75)
394.3559864

>  <Cat> (75)
S1249

>  <Name> (75)
JNJ-7706621

>  <Synonyms> (75)
N/A 

>  <Target> (75)
CDK, Aurora Kinase

>  <Form> (75)
Free Base

>  <CAS> (75)
443797-96-4

>  <URL> (75)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
MDV3100.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (76)
148

>  <Formula> (76)
C21H16F4N4O2S

>  <MolWeight> (76)
464.4359528

>  <Cat> (76)
S1250

>  <Name> (76)
MDV3100 (Enzalutamide)

>  <Synonyms> (76)
N/A 

>  <Target> (76)
Androgen Receptor, P450

>  <Form> (76)
Free Base

>  <CAS> (76)
915087-33-1

>  <URL> (76)
http://www.selleckchem.com/products/MDV3100.html

$$$$
Dienogest.cdx
csChFnd80/04221913372D

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  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (81)
172

>  <Formula> (81)
C27H28N2O7

>  <MolWeight> (81)
492.52042

>  <Cat> (81)
S1293

>  <Name> (81)
Cilnidipine

>  <Synonyms> (81)
FRC 8653 

>  <Target> (81)
Calcium Channel

>  <Form> (81)
Free Base

>  <CAS> (81)
132203-70-4

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

$$$$
Felodipine.cdx
csChFnd80/04221913372D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (82)
179

>  <Formula> (82)
C18H19Cl2NO4

>  <MolWeight> (82)
384.25376

>  <Cat> (82)
S1885

>  <Name> (82)
Felodipine (Plendil)

>  <Synonyms> (82)
Renedil, Feloday 

>  <Target> (82)
NULL

>  <Form> (82)
Free Base

>  <CAS> (82)
72509-76-3

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

$$$$
Hydroxyurea.cdx
csChFnd80/04221913372D

  5  4  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (83)
186

>  <Formula> (83)
CH4N2O2

>  <MolWeight> (83)
76.05466

>  <Cat> (83)
S1896

>  <Name> (83)
Hydroxyurea (Cytodrox)

>  <Synonyms> (83)
Hydrea, Biosupressin

>  <Target> (83)
DNA/RNA Synthesis

>  <Form> (83)
Free Base

>  <CAS> (83)
127-07-1

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/04221913372D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (84)
194

>  <Formula> (84)
C24H25FNNaO4

>  <MolWeight> (84)
433.4477732

>  <Cat> (84)
S1909

>  <Name> (84)
Fluvastatin sodium (Lescol)

>  <Synonyms> (84)
Vastin

>  <Target> (84)
HMG-CoA Reductase

>  <Form> (84)
Sodium

>  <CAS> (84)
93957-55-2

>  <URL> (84)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
Cilostazol.cdx
csChFnd80/04221913372D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (85)
204

>  <Formula> (85)
C20H27N5O2

>  <MolWeight> (85)
369.46068

>  <Cat> (85)
S1294

>  <Name> (85)
Cilostazol

>  <Synonyms> (85)
Pletal

>  <Target> (85)
PDE

>  <Form> (85)
Free Base

>  <CAS> (85)
73963-72-1

>  <URL> (85)
http://www.selleckchem.com/products/Cilostazol.html

$$$$
Megestrol Acetate.cdx
csChFnd80/04221913372D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (86)
210

>  <Formula> (86)
C24H32O4

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384.50848

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S1304

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Megestrol Acetate

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Megace, Megace ES

>  <Target> (86)
Androgen Receptor

>  <Form> (86)
Free Base

>  <CAS> (86)
595-33-5

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

$$$$
Dexamethasone.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (87)
216

>  <Formula> (87)
C22H29FO5

>  <MolWeight> (87)
392.4610632

>  <Cat> (87)
S1322

>  <Name> (87)
Dexamethasone

>  <Synonyms> (87)
Decadron

>  <Target> (87)
IL Receptor

>  <Form> (87)
Free Base

>  <CAS> (87)
18296

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (88)
217

>  <Formula> (88)
C24H29N5O8S

>  <MolWeight> (88)
547.58076

>  <Cat> (88)
S1324

>  <Name> (88)
Doxazosin mesylate

>  <Synonyms> (88)
Cardura, Carduran 

>  <Target> (88)
Adrenergic Receptor

>  <Form> (88)
Mesylate

>  <CAS> (88)
77883-43-3

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (89)
222

>  <Formula> (89)
C17H19ClF3NO

>  <MolWeight> (89)
345.7870696

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S1333

>  <Name> (89)
Fluoxetine  HCl

>  <Synonyms> (89)
Prozac, Sarafem

>  <Target> (89)
5-HT Receptor

>  <Form> (89)
Hydrochloride

>  <CAS> (89)
56296-78-7

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

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (90)
236

>  <Formula> (90)
C22H19Cl3N8

>  <MolWeight> (90)
501.79886

>  <Cat> (90)
S2924

>  <Name> (90)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (90)
N/A

>  <Target> (90)
PI3K/Akt/mTOR

>  <Form> (90)
Hydrochloride

>  <CAS> (90)
252917-06-9 (free base)

>  <URL> (90)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (91)
246

>  <Formula> (91)
C21H25N5O8S2

>  <MolWeight> (91)
539.5819

>  <Cat> (91)
S1386

>  <Name> (91)
Nafamostat mesylate

>  <Synonyms> (91)
Futhan, FUT-175

>  <Target> (91)
Proteasome

>  <Form> (91)
Dimesylate

>  <CAS> (91)
82956-11-4

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

$$$$
Omeprazole.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (92)
248

>  <Formula> (92)
C17H19N3O3S

>  <MolWeight> (92)
345.41606

>  <Cat> (92)
S1389

>  <Name> (92)
Omeprazole (Prilosec)

>  <Synonyms> (92)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (92)
Proton Pump, ATPase

>  <Form> (92)
Free Base

>  <CAS> (92)
73590-58-6

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

$$$$
resveratrol.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (93)
252

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C14H12O3

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228.24328

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S1396

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Resveratrol

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N/A

>  <Target> (93)
Sirtuin

>  <Form> (93)
Free Base

>  <CAS> (93)
501-36-0

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

$$$$
S1130.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (94)
256

>  <Formula> (94)
C20H19BrN4O3

>  <MolWeight> (94)
443.29386

>  <Cat> (94)
S1130

>  <Name> (94)
YM155 (Sepantronium Bromide)

>  <Synonyms> (94)
N/A

>  <Target> (94)
Survivin

>  <Form> (94)
Bromide

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

>  <URL> (94)
http://www.selleckchem.com/products/YM155.html

$$$$
Tigecycline.cdx
csChFnd80/04221913372D

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   10.9246    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5746    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3579    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2788    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.3098    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
    6.0622    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4024    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
    1.2124    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4327    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    5.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0037    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.9073    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
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  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  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  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
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  4 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
 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  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  6  0  0  0
 15 35  2  0  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  6  0  0  0
 13 41  1  6  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
  9 44  1  6  0  0  0
M  END
>  <Mol_ID> (95)
257

>  <Formula> (95)
C29H39N5O8

>  <MolWeight> (95)
585.64866

>  <Cat> (95)
S1403

>  <Name> (95)
Tigecycline

>  <Synonyms> (95)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (95)
Antifection

>  <Form> (95)
Free Base

>  <CAS> (95)
220620-09-7

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

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/04221913372D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  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> (96)
264

>  <Formula> (96)
C5H10ClNO3

>  <MolWeight> (96)
167.5908

>  <Cat> (96)
S2553

>  <Name> (96)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (96)
Levulan, ALA

>  <Target> (96)
Others

>  <Form> (96)
Hydrochloride

>  <CAS> (96)
1297222

>  <URL> (96)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/04221913372D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  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
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (97)
265

>  <Formula> (97)
C11H14ClNO3

>  <MolWeight> (97)
243.68676

>  <Cat> (97)
S1422

>  <Name> (97)
Droxinostat

>  <Synonyms> (97)
N/A

>  <Target> (97)
HDAC 

>  <Form> (97)
Free Base

>  <CAS> (97)
99873-43-5

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

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/04221913372D

 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
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   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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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
 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> (98)
266

>  <Formula> (98)
C24H35Cl2N3O4

>  <MolWeight> (98)
500.4584

>  <Cat> (98)
S1425

>  <Name> (98)
Ranolazine dihydrochloride

>  <Synonyms> (98)
RS 43285-193, RS-43285, Ranexa, renolazine 

>  <Target> (98)
Calcium Channel

>  <Form> (98)
Dihydrochloride

>  <CAS> (98)
95635-56-6

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

$$$$
Sildenafil citrate.cdx
csChFnd80/04221913372D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    7.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.5995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    9.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0024    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3977   10.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2206   11.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   12.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288   13.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    8.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    8.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246    7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0841    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 11 12  1  0  0  0  0
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 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
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 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
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 37 39  1  0  0  0  0
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 40 41  1  0  0  0  0
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 43 45  2  0  0  0  0
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M  END
>  <Mol_ID> (99)
270

>  <Formula> (99)
C28H38N6O11S

>  <MolWeight> (99)
666.69992

>  <Cat> (99)
S1431

>  <Name> (99)
Sildenafil citrate

>  <Synonyms> (99)
Viagra, Revatio 

>  <Target> (99)
PDE

>  <Form> (99)
Citrate

>  <CAS> (99)
171599-83-0

>  <URL> (99)
http://www.selleckchem.com/products/Sildenafil-citrate.html

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/04221913372D

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   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (100)
280

>  <Formula> (100)
C31H31ClFN7O2

>  <MolWeight> (100)
588.0749432

>  <Cat> (100)
S1451

>  <Name> (100)
Aurora A Inhibitor I

>  <Synonyms> (100)
N/A

>  <Target> (100)
Aurora Kinase

>  <Form> (100)
Free Base

>  <CAS> (100)
1158838-45-9

>  <URL> (100)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
PHA-6806320.cdx
csChFnd80/04221913372D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (101)
283

>  <Formula> (101)
C28H35N7O2

>  <MolWeight> (101)
501.6232

>  <Cat> (101)
S1454

>  <Name> (101)
PHA-680632

>  <Synonyms> (101)
N/A

>  <Target> (101)
Aurora Kinase

>  <Form> (101)
Free Base

>  <CAS> (101)
398493-79-3

>  <URL> (101)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
sp600125.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (102)
287

>  <Formula> (102)
C14H8N2O

>  <MolWeight> (102)
220.22612

>  <Cat> (102)
S1460

>  <Name> (102)
SP600125

>  <Synonyms> (102)
N/A

>  <Target> (102)
JNK

>  <Form> (102)
Free Base

>  <CAS> (102)
129-56-6

>  <URL> (102)
http://www.selleckchem.com/products/SP600125.html

$$$$
FG-4592.cdx
csChFnd80/04221913372D

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852475-26-4

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Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

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943319-70-8

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HDAC

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914913-88-5

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PI3K, mTOR

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1349796-36-6

>  <URL> (108)
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Flt

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950769-58-1

>  <URL> (109)
http://www.selleckchem.com/products/AC-220.html

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422513-13-1

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

$$$$
Clarithromycin.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (111)
339

>  <Formula> (111)
C38H69NO13

>  <MolWeight> (111)
747.95336

>  <Cat> (111)
S2555

>  <Name> (111)
Clarithromycin (Biaxin, Klacid)

>  <Synonyms> (111)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

>  <Target> (111)
P450

>  <Form> (111)
Free Base

>  <CAS> (111)
81103-11-9

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

$$$$
AZD 8055.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (112)
340

>  <Formula> (112)
C25H31N5O4

>  <MolWeight> (112)
465.54474

>  <Cat> (112)
S1555

>  <Name> (112)
AZD8055

>  <Synonyms> (112)
N/A 

>  <Target> (112)
mTOR

>  <Form> (112)
Free Base

>  <CAS> (112)
1009298-09-2

>  <URL> (112)
http://www.selleckchem.com/products/AZD8055.html

$$$$
EX527.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (113)
341

>  <Formula> (113)
C13H13ClN2O

>  <MolWeight> (113)
248.70812

>  <Cat> (113)
S1541

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EX 527

>  <Synonyms> (113)
SEN0014196

>  <Target> (113)
Sirtuin

>  <Form> (113)
Free Base

>  <CAS> (113)
49843-98-3

>  <URL> (113)
http://www.selleckchem.com/products/EX-527.html

$$$$
Fasudil HCl.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (114)
353

>  <Formula> (114)
C14H18ClN3O2S

>  <MolWeight> (114)
327.82962

>  <Cat> (114)
S1573

>  <Name> (114)
Fasudil HCl (HA-1077)

>  <Synonyms> (114)
AT-877 

>  <Target> (114)
ROCK

>  <Form> (114)
Hydrochloride

>  <CAS> (114)
105628-07-7

>  <URL> (114)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/04221913372D

 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> (115)
364

>  <Formula> (115)
C22H17ClN2

>  <MolWeight> (115)
344.83678

>  <Cat> (115)
S1606

>  <Name> (115)
Clotrimazole (Canesten)

>  <Synonyms> (115)
Lotrimin, Mycelex, Canesten

>  <Target> (115)
Antifection

>  <Form> (115)
Free Base

>  <CAS> (115)
23593-75-1

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

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/04221913372D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (116)
369

>  <Formula> (116)
C29H35NO2

>  <MolWeight> (116)
429.5937

>  <Cat> (116)
S2606

>  <Name> (116)
Mifepristone (Mifeprex)

>  <Synonyms> (116)
RU-486, Mifegyne 

>  <Target> (116)
Estrogen/progestogen Receptor

>  <Form> (116)
Free Base

>  <CAS> (116)
84371-65-3

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

$$$$
Naproxen sodium.cdx
csChFnd80/04221913372D

 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> (117)
377

>  <Formula> (117)
C14H13NaO3

>  <MolWeight> (117)
252.24099

>  <Cat> (117)
S1626

>  <Name> (117)
Naproxen Sodium

>  <Synonyms> (117)
Anaprox, Naprelan 

>  <Target> (117)
COX

>  <Form> (117)
Sodium Salt

>  <CAS> (117)
26159-34-2

>  <URL> (117)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/04221913372D

 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> (118)
378

>  <Formula> (118)
C12H9N3O5S

>  <MolWeight> (118)
307.28196

>  <Cat> (118)
S1627

>  <Name> (118)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (118)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (118)
Others

>  <Form> (118)
Free Base

>  <CAS> (118)
55981-09-4

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

$$$$
Adenosine.cdx
csChFnd80/04221913372D

 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
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    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
  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
 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
 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> (119)
390

>  <Formula> (119)
C10H13N5O4

>  <MolWeight> (119)
267.24132

>  <Cat> (119)
S1647

>  <Name> (119)
Adenosine (Adenocard)

>  <Synonyms> (119)
Adenocard

>  <Target> (119)
Others

>  <Form> (119)
Free Base

>  <CAS> (119)
58-61-7

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

$$$$
AT101.cdx
csChFnd80/04221913372D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8090    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
 29 31  1  0  0  0  0
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M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (120)
393

>  <Formula> (120)
C32H34O10

>  <MolWeight> (120)
578.60636

>  <Cat> (120)
S2812

>  <Name> (120)
AT101

>  <Synonyms> (120)
N/A

>  <Target> (120)
Bcl-2

>  <Form> (120)
Free Base

>  <CAS> (120)
866541-93-7

>  <URL> (120)
http://www.selleckchem.com/products/at101.html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/04221913372D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 17 18  2  0  0  0  0
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 22 17  1  0  0  0  0
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M  END
>  <Mol_ID> (121)
399

>  <Formula> (121)
C24H21F2NO3

>  <MolWeight> (121)
409.4252464

>  <Cat> (121)
S1655

>  <Name> (121)
Ezetimibe (Zetia)

>  <Synonyms> (121)
Zetia, Ezetrol

>  <Target> (121)
Others

>  <Form> (121)
Free Base

>  <CAS> (121)
163222-33-1

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

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/04221913372D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  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
  4  7  2  0  0  0  0
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 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (122)
401

>  <Formula> (122)
C19H21N3O5

>  <MolWeight> (122)
371.38714

>  <Cat> (122)
S1662

>  <Name> (122)
Isradipine (Dynacirc)

>  <Synonyms> (122)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin 

>  <Target> (122)
Calcium Channel

>  <Form> (122)
Free Base

>  <CAS> (122)
75695-93-1

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

$$$$
Pregnenolone.cdx
csChFnd80/04221913372D

 26 29  0  0  0  0  0  0  0  0999 V2000
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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
  4  7  2  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
 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
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (123)
406

>  <Formula> (123)
C21H32O2

>  <MolWeight> (123)
316.47758

>  <Cat> (123)
S1914

>  <Name> (123)
Pregnenolone

>  <Synonyms> (123)
N/A

>  <Target> (123)
Estrogen/progestogen Receptor

>  <Form> (123)
Free Base

>  <CAS> (123)
145-13-1

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

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/04221913372D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    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> (124)
418

>  <Formula> (124)
C9H11F2N3O4

>  <MolWeight> (124)
263.1981464

>  <Cat> (124)
S1714

>  <Name> (124)
Gemcitabine (Gemzar)

>  <Synonyms> (124)
Gemzar

>  <Target> (124)
Autophagy,DNA/RNA Synthesis

>  <Form> (124)
Free Base

>  <CAS> (124)
95058-81-4 

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

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/04221913372D

 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> (125)
419

>  <Formula> (125)
C15H12N2O

>  <MolWeight> (125)
236.26858

>  <Cat> (125)
S1693

>  <Name> (125)
Carbamazepine (Carbatrol)

>  <Synonyms> (125)
Equetro, Tegretol, Biston 

>  <Target> (125)
Autophagy,Sodium Channel

>  <Form> (125)
Free Base

>  <CAS> (125)
298-46-4

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

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/04221913372D

 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> (126)
423

>  <Formula> (126)
C16H31NaO4

>  <MolWeight> (126)
310.40471

>  <Cat> (126)
S1703

>  <Name> (126)
Divalproex sodium

>  <Synonyms> (126)
Depakote, Epival

>  <Target> (126)
HDAC

>  <Form> (126)
Sodium Salt

>  <CAS> (126)
76584-70-8

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

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/04221913372D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (127)
435

>  <Formula> (127)
C19H16ClNO4

>  <MolWeight> (127)
357.78764

>  <Cat> (127)
S1723

>  <Name> (127)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (127)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (127)
COX

>  <Form> (127)
Free Base

>  <CAS> (127)
53-86-1

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

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/04221913372D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    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
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (128)
439

>  <Formula> (128)
C22H30O5

>  <MolWeight> (128)
374.4706

>  <Cat> (128)
S1733

>  <Name> (128)
Methylprednisolone

>  <Synonyms> (128)
Medrol, Solu-Medrol, Medrone

>  <Target> (128)
Glucocorticoid Receptor

>  <Form> (128)
Free Base

>  <CAS> (128)
83-43-2

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

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/04221913372D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (129)
440

>  <Formula> (129)
C14H13N3O4S2

>  <MolWeight> (129)
351.40072

>  <Cat> (129)
S1734

>  <Name> (129)
Meloxicam (Mobic)

>  <Synonyms> (129)
Metacam, Parocin 

>  <Target> (129)
COX

>  <Form> (129)
Free Base

>  <CAS> (129)
71125-38-7

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

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/04221913372D

 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
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  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
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 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> (130)
443

>  <Formula> (130)
C33H30N4O2

>  <MolWeight> (130)
514.6169

>  <Cat> (130)
S1738

>  <Name> (130)
Telmisartan (Micardis)

>  <Synonyms> (130)
Targit

>  <Target> (130)
RAAS

>  <Form> (130)
Free Base

>  <CAS> (130)
144701-48-4

>  <URL> (130)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/04221913372D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (131)
447

>  <Formula> (131)
C21H26N2O7

>  <MolWeight> (131)
418.44034

>  <Cat> (131)
S1747

>  <Name> (131)
Nimodipine (Nimotop)

>  <Synonyms> (131)
Nimotop

>  <Target> (131)
Autophagy,Calcium Channel

>  <Form> (131)
Free Base

>  <CAS> (131)
66085-59-4

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/04221913372D

 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
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    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
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    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 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
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  6  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  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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 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
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (132)
449

>  <Formula> (132)
C50H46CaF2N2O8

>  <MolWeight> (132)
880.9836464

>  <Cat> (132)
S1759

>  <Name> (132)
Pitavastatin calcium (Livalo)

>  <Synonyms> (132)
Livalo

>  <Target> (132)
HMG-CoA Reductase

>  <Form> (132)
Calcium salt

>  <CAS> (132)
147526-32-7

>  <URL> (132)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/04221913372D

  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> (133)
450

>  <Formula> (133)
C5H5N3O

>  <MolWeight> (133)
123.1127

>  <Cat> (133)
S1762

>  <Name> (133)
Pyrazinamide (Pyrazinoic acid amide)

>  <Synonyms> (133)
Pezetamid, Pyrafat, Zinamide, Tebrazid, Pyrafat 

>  <Target> (133)
Antifection

>  <Form> (133)
Free Base

>  <CAS> (133)
98-96-4

>  <URL> (133)
http://www.selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/04221913372D

 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> (134)
456

>  <Formula> (134)
C5H5N5S

>  <MolWeight> (134)
167.1917

>  <Cat> (134)
S1774

>  <Name> (134)
Thioguanine

>  <Synonyms> (134)
6-Thioguanine

>  <Target> (134)
Others

>  <Form> (134)
Free Base

>  <CAS> (134)
154-42-7

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

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/04221913372D

 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> (135)
460

>  <Formula> (135)
C8H12N4O5

>  <MolWeight> (135)
244.20468

>  <Cat> (135)
S1782

>  <Name> (135)
Azacitidine (Vidaza)

>  <Synonyms> (135)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (135)
DNA/RNA Synthesis

>  <Form> (135)
Free Base

>  <CAS> (135)
320-67-2

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/04221913372D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (136)
464

>  <Formula> (136)
C25H38O5

>  <MolWeight> (136)
418.56622

>  <Cat> (136)
S1792

>  <Name> (136)
Simvastatin (Zocor)

>  <Synonyms> (136)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (136)
HMG-CoA Reductase

>  <Form> (136)
Free Base

>  <CAS> (136)
79902-63-9

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

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/04221913372D

 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> (137)
466

>  <Formula> (137)
C20H21ClO4

>  <MolWeight> (137)
360.83134

>  <Cat> (137)
S1794

>  <Name> (137)
Fenofibrate (Tricor, Trilipix)

>  <Synonyms> (137)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (137)
NULL

>  <Form> (137)
Free Base

>  <CAS> (137)
49562-28-9

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

$$$$
ADALAT (nifedipine).cdx
csChFnd80/04221913372D

 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> (138)
471

>  <Formula> (138)
C17H18N2O6

>  <MolWeight> (138)
346.33462

>  <Cat> (138)
S1808

>  <Name> (138)
Nifedipine (Adalat)

>  <Synonyms> (138)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia 

>  <Target> (138)
Calcium Channel

>  <Form> (138)
Free Base

>  <CAS> (138)
21829-25-4

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

$$$$
CEENU (lomustine).cdx
csChFnd80/04221913372D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (139)
477

>  <Formula> (139)
C9H16ClN3O2

>  <MolWeight> (139)
233.69524

>  <Cat> (139)
S1840

>  <Name> (139)
Lomustine (CeeNU)

>  <Synonyms> (139)
CCNU 

>  <Target> (139)
DNA/RNA Synthesis

>  <Form> (139)
Free Base

>  <CAS> (139)
13010-47-4

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

$$$$
clemastine fumarate.cdx
csChFnd80/04221913372D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (140)
480

>  <Formula> (140)
C25H30ClNO5

>  <MolWeight> (140)
459.9624

>  <Cat> (140)
S1847

>  <Name> (140)
Clemastine Fumarate

>  <Synonyms> (140)
Tavist, Agasten 

>  <Target> (140)
Histamine Receptor

>  <Form> (140)
Fumarate

>  <CAS> (140)
14976-57-9

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

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/04221913372D

 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> (141)
483

>  <Formula> (141)
C6H7N3O

>  <MolWeight> (141)
137.13928

>  <Cat> (141)
S1937

>  <Name> (141)
Isoniazid (Tubizid)

>  <Synonyms> (141)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (141)
Angiogenesis

>  <Form> (141)
Free Base

>  <CAS> (141)
54-85-3

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/04221913372D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (142)
487

>  <Formula> (142)
C4H12ClN5

>  <MolWeight> (142)
165.62458

>  <Cat> (142)
S1950

>  <Name> (142)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (142)
Glucophage, Riomet, Diabex

>  <Target> (142)
Others

>  <Form> (142)
Hydrochloride

>  <CAS> (142)
1115-70-4

>  <URL> (142)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04221913372D

 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
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    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
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   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  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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 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> (143)
493

>  <Formula> (143)
C32H37NO8

>  <MolWeight> (143)
563.63808

>  <Cat> (143)
S1972

>  <Name> (143)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (143)
Istubal

>  <Target> (143)
Estrogen/progestogen Receptor

>  <Form> (143)
Citrate

>  <CAS> (143)
54965-24-1

>  <URL> (143)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
Sulindac.cdx
csChFnd80/04221913372D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.2124    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.3466    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    5.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127    6.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    7.8031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    2.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (144)
501

>  <Formula> (144)
C20H17FO3S

>  <MolWeight> (144)
356.4105832

>  <Cat> (144)
S2007

>  <Name> (144)
Sulindac (Clinoril)

>  <Synonyms> (144)
Clinoril, Aflodac, Sulreuma

>  <Target> (144)
NULL

>  <Form> (144)
Free Base

>  <CAS> (144)
38194-50-2

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

$$$$
Silibinin.cdx
csChFnd80/04221913372D

 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
   12.1159    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1159    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    4.1951    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
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    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  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
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  0  0  0
 12 14  1  0  0  0  0
 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  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  2  0  0  0  0
  2 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  2  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (145)
504

>  <Formula> (145)
C25H22O10

>  <MolWeight> (145)
482.43618

>  <Cat> (145)
S2357

>  <Name> (145)
Silibinin (Silybin)

>  <Synonyms> (145)
Silybin

>  <Target> (145)
Others

>  <Form> (145)
Free Base

>  <CAS> (145)
22888-70-6

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

$$$$
Ursolic acid.cdx
csChFnd80/04221913372D

 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> (146)
513

>  <Formula> (146)
C30H48O3

>  <MolWeight> (146)
456.70032

>  <Cat> (146)
S2370

>  <Name> (146)
Ursolic acid (Malol)

>  <Synonyms> (146)
Malol, Prunol, Urson

>  <Target> (146)
Others

>  <Form> (146)
Free Base

>  <CAS> (146)
77-52-1

>  <URL> (146)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Quercetin.cdx
csChFnd80/04221913372D

 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> (147)
533

>  <Formula> (147)
C15H10O7

>  <MolWeight> (147)
302.2357

>  <Cat> (147)
S2391

>  <Name> (147)
Quercetin (Sophoretin)

>  <Synonyms> (147)
Meletin, Quercetine

>  <Target> (147)
PI3K, PKC, Src, Sirtuin

>  <Form> (147)
Free Base

>  <CAS> (147)
117-39-5

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

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/04221913372D

 52 54  0  0  0  0  0  0  0  0999 V2000
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547

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C34H50N2O11S

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694.8326

>  <Cat> (148)
S2130

>  <Name> (148)
Atropine sulfate monohydrate

>  <Synonyms> (148)
Tropine 

>  <Target> (148)
AChR

>  <Form> (148)
Sulfate monohydrate

>  <CAS> (148)
5908-99-6

>  <URL> (148)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Dexamethasone acetate.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (149)
552

>  <Formula> (149)
C24H31FO6

>  <MolWeight> (149)
434.4977432

>  <Cat> (149)
S3124

>  <Name> (149)
Dexamethasone acetate

>  <Synonyms> (149)
N/A

>  <Target> (149)
IL Receptor,Autophagy

>  <Form> (149)
Free Base

>  <CAS> (149)
1177-87-3

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

$$$$
KW2449.cdx
csChFnd80/04221913372D

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563

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C20H20N4O

>  <MolWeight> (150)
332.399

>  <Cat> (150)
S2158

>  <Name> (150)
KW 2449

>  <Synonyms> (150)
N/A

>  <Target> (150)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (150)
Free Base

>  <CAS> (150)
1000669-72-6

>  <URL> (150)
http://www.selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
csChFnd80/04221913372D

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>  <Formula> (151)
C24H16F6N6O

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>  <Name> (151)
RAF265 (CHIR-265)

>  <Synonyms> (151)
N/A 

>  <Target> (151)
Raf, VEGFR

>  <Form> (151)
Free Base

>  <CAS> (151)
927880-90-8

>  <URL> (151)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$

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>  <Mol_ID> (152)
566

>  <Formula> (152)
C24H30ClN3O5

>  <MolWeight> (152)
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>  <Cat> (152)
S2170

>  <Name> (152)
ITF2357 (Givinostat)

>  <Synonyms> (152)
N/A 

>  <Target> (152)
HDAC 

>  <Form> (152)
Chloride

>  <CAS> (152)
732302-99-7

>  <URL> (152)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
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>  <Mol_ID> (153)
571

>  <Formula> (153)
C14H19BCl2N2O4

>  <MolWeight> (153)
361.02866

>  <Cat> (153)
S2180

>  <Name> (153)
Ixazomib (MLN2238)

>  <Synonyms> (153)
N/A

>  <Target> (153)
Proteasome 

>  <Form> (153)
Free Base

>  <CAS> (153)
1072833-77-2

>  <URL> (153)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
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>  <Mol_ID> (154)
575

>  <Formula> (154)
C20H23BCl2N2O9

>  <MolWeight> (154)
517.12162

>  <Cat> (154)
S2181

>  <Name> (154)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (154)
N/A

>  <Target> (154)
Proteasome

>  <Form> (154)
Free Base

>  <CAS> (154)
1201902-80-8

>  <URL> (154)
http://www.selleckchem.com/products/MLN9708.html

$$$$
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M  END
>  <Mol_ID> (158)
594

>  <Formula> (158)
C33H45ClN4O9

>  <MolWeight> (158)
677.1848

>  <Cat> (158)
S2217 

>  <Name> (158)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (158)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (158)
Topoisomerase

>  <Form> (158)
HCl & trihydrat

>  <CAS> (158)
136572-09-3

>  <URL> (158)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (159)
595

>  <Formula> (159)
C16H16N6O

>  <MolWeight> (159)
308.33784

>  <Cat> (159)
S2218

>  <Name> (159)
Torkinib (PP242)

>  <Synonyms> (159)
TORKinib 

>  <Target> (159)
mTOR

>  <Form> (159)
Free Base

>  <CAS> (159)
1092351-67-1

>  <URL> (159)
http://www.selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (160)
596

>  <Formula> (160)
C23H22N6O2

>  <MolWeight> (160)
414.45978

>  <Cat> (160)
S2219

>  <Name> (160)
Momelotinib (CYT387)

>  <Synonyms> (160)
CYT 11387 

>  <Target> (160)
JAK 

>  <Form> (160)
Free Base

>  <CAS> (160)
1056634-68-4

>  <URL> (160)
http://www.selleckchem.com/products/Cyt387.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/04221913372D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (161)
598

>  <Formula> (161)
C22H18O11

>  <MolWeight> (161)
458.37172

>  <Cat> (161)
S2250

>  <Name> (161)
(-)-Epigallocatechin gallate

>  <Synonyms> (161)
EGCG

>  <Target> (161)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (161)
Free Base

>  <CAS> (161)
989-51-5

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

$$$$
Apigenin.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (162)
605

>  <Formula> (162)
C15H10O5

>  <MolWeight> (162)
270.2369

>  <Cat> (162)
S2262

>  <Name> (162)
Apigenin

>  <Synonyms> (162)
N/A

>  <Target> (162)
P450

>  <Form> (162)
Free Base

>  <CAS> (162)
520-36-5

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

$$$$
Baicalin.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (163)
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>  <Formula> (163)
C21H18O11

>  <MolWeight> (163)
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>  <Cat> (163)
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>  <Name> (163)
Baicalin

>  <Synonyms> (163)
N/A

>  <Target> (163)
GABA Receptor

>  <Form> (163)
Free Base

>  <CAS> (163)
21967-41-9

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

$$$$

csChFnd80/04221913372D

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>  <Mol_ID> (164)
613

>  <Formula> (164)
C38H72N2O12

>  <MolWeight> (164)
748.98448

>  <Cat> (164)
s1835

>  <Name> (164)
Azithromycin

>  <Synonyms> (164)
CP-62993, XZ-450

>  <Target> (164)
autophagy

>  <Form> (164)
Free Base

>  <CAS> (164)
83905-01-5

>  <URL> (164)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
Bilobalide.cdx
csChFnd80/04221913372D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (165)
617

>  <Formula> (165)
C15H18O8

>  <MolWeight> (165)
326.29862

>  <Cat> (165)
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>  <Synonyms> (165)
N/A

>  <Target> (165)
Others

>  <Form> (165)
Free Base

>  <CAS> (165)
33570-04-6

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

$$$$
Cryptotanshinone.cdx
csChFnd80/04221913372D

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    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (166)
622

>  <Formula> (166)
C19H20O3

>  <MolWeight> (166)
296.3603

>  <Cat> (166)
S2285 

>  <Name> (166)
Cryptotanshinone

>  <Synonyms> (166)
N/A

>  <Target> (166)
STAT

>  <Form> (166)
Free Base

>  <CAS> (166)
35825-57-1

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

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/04221913372D

 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
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    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> (167)
623

>  <Formula> (167)
C20H25ClN2O5

>  <MolWeight> (167)
408.8759

>  <Cat> (167)
S1905

>  <Name> (167)
Amlodipine (Norvasc)

>  <Synonyms> (167)
Istin, Norvasc, Caduet

>  <Target> (167)
Calcium Channel

>  <Form> (167)
Free Base

>  <CAS> (167)
88150-42-9

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

$$$$
dihydroartemisinin.cdx
csChFnd80/04221913372D

 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> (168)
626

>  <Formula> (168)
C15H24O5

>  <MolWeight> (168)
284.34806

>  <Cat> (168)
S2290

>  <Name> (168)
Dihydroartemisinin (DHA)

>  <Synonyms> (168)
N/A 

>  <Target> (168)
Others

>  <Form> (168)
Free Base

>  <CAS> (168)
71939-50-9

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

$$$$
Emodin.cdx
csChFnd80/04221913372D

 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
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    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> (169)
628

>  <Formula> (169)
C15H10O5

>  <MolWeight> (169)
270.2369

>  <Cat> (169)
S2295

>  <Name> (169)
Emodin

>  <Synonyms> (169)
N/A

>  <Target> (169)
Dehydrogenase

>  <Form> (169)
Free Base

>  <CAS> (169)
518-82-1

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

$$$$
Rotundine.cdx
csChFnd80/04221913372D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
  9 27  1  6  0  0  0
M  END
>  <Mol_ID> (170)
637

>  <Formula> (170)
C21H25NO4

>  <MolWeight> (170)
355.4275

>  <Cat> (170)
S2437

>  <Name> (170)
Rotundine

>  <Synonyms> (170)
N/A 

>  <Target> (170)
Dopamine Receptor

>  <Form> (170)
Free Base

>  <CAS> (170)
483-14-7

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

$$$$
Tolbutamide.cdx
csChFnd80/04221913372D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (171)
638

>  <Formula> (171)
C12H18N2O3S

>  <MolWeight> (171)
270.34792

>  <Cat> (171)
S2443 

>  <Name> (171)
Tolbutamide

>  <Synonyms> (171)
N/A 

>  <Target> (171)
Potassium Channel 

>  <Form> (171)
Free Base

>  <CAS> (171)
64-77-7

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

$$$$
Hesperidin.cdx
csChFnd80/04221913372D

 43 47  0  0  0  0  0  0  0  0999 V2000
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   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  8  1  1  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
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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
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 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (172)
640

>  <Formula> (172)
C28H34O15

>  <MolWeight> (172)
610.56056

>  <Cat> (172)
S2309

>  <Name> (172)
Hesperidin

>  <Synonyms> (172)
N/A

>  <Target> (172)
NULL

>  <Form> (172)
Free Base

>  <CAS> (172)
520-26-3

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

$$$$
Honokiol.cdx
csChFnd80/04221913372D

 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
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    4.8951    3.6289    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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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (173)
641

>  <Formula> (173)
C18H18O2

>  <MolWeight> (173)
266.33432

>  <Cat> (173)
S2310

>  <Name> (173)
Honokiol

>  <Synonyms> (173)
N/A

>  <Target> (173)
Akt, MEK

>  <Form> (173)
Free Base

>  <CAS> (173)
35354-74-6

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

$$$$
Icariin.cdx
csChFnd80/04221913372D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (174)
643

>  <Formula> (174)
C33H40O15

>  <MolWeight> (174)
676.6617

>  <Cat> (174)
S2312

>  <Name> (174)
Icariin

>  <Synonyms> (174)
N/A

>  <Target> (174)
PDE

>  <Form> (174)
Free Base

>  <CAS> (174)
489-32-7

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

$$$$
Kaempferol.cdx
csChFnd80/04221913372D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
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 15 16  1  0  0  0  0
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  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (175)
645

>  <Formula> (175)
C15H10O6

>  <MolWeight> (175)
286.2363

>  <Cat> (175)
S2314

>  <Name> (175)
Kaempferol

>  <Synonyms> (175)
N/A

>  <Target> (175)
Estrogen/progestogen Receptor modulator

>  <Form> (175)
Free Base

>  <CAS> (175)
520-18-3

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

$$$$
Magnolol.cdx
csChFnd80/04221913372D

 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
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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> (176)
650

>  <Formula> (176)
C18H18O2

>  <MolWeight> (176)
266.33432

>  <Cat> (176)
S2321

>  <Name> (176)
Magnolol

>  <Synonyms> (176)
2,2'-Bichavicol

>  <Target> (176)
NF-¦ÊB

>  <Form> (176)
Free Base

>  <CAS> (176)
528-43-8

>  <URL> (176)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Nobiletin.cdx
csChFnd80/04221913372D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (177)
658

>  <Formula> (177)
C21H22O8

>  <MolWeight> (177)
402.39458

>  <Cat> (177)
S2333

>  <Name> (177)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (177)
N/A 

>  <Target> (177)
MMP

>  <Form> (177)
Free Base

>  <CAS> (177)
478-01-3

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

$$$$
Oleanolic Acid.cdx
csChFnd80/04221913372D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    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> (178)
659

>  <Formula> (178)
C30H48O3

>  <MolWeight> (178)
456.70032

>  <Cat> (178)
S2334

>  <Name> (178)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (178)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (178)
Antifection

>  <Form> (178)
Free Base

>  <CAS> (178)
508-02-1

>  <URL> (178)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Parthenolide.cdx
csChFnd80/04221913372D

 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> (179)
665

>  <Formula> (179)
C15H20O3

>  <MolWeight> (179)
248.3175

>  <Cat> (179)
S2341

>  <Name> (179)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (179)
N/A 

>  <Target> (179)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (179)
Free Base

>  <CAS> (179)
20554-84-1

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

$$$$
Rutin DAB10.cdx
csChFnd80/04221913372D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (180)
672

>  <Formula> (180)
C27H30O16

>  <MolWeight> (180)
610.5175

>  <Cat> (180)
S2350

>  <Name> (180)
Rutin (Rutoside)

>  <Synonyms> (180)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (180)
NULL

>  <Form> (180)
Free Base

>  <CAS> (180)
153-18-4

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

$$$$
Dihydromyricetin.cdx
csChFnd80/04221913372D

 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> (181)
675

>  <Formula> (181)
C15H12O8

>  <MolWeight> (181)
320.25098

>  <Cat> (181)
S2399

>  <Name> (181)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (181)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (181)
Others

>  <Form> (181)
Free Base

>  <CAS> (181)
27200-12-0

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

$$$$
Sodium Danshensu.cdx
csChFnd80/04221913372D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (182)
676

>  <Formula> (182)
C9H9NaO5

>  <MolWeight> (182)
220.15453

>  <Cat> (182)
S2401

>  <Name> (182)
Sodium Danshensu

>  <Synonyms> (182)
N/A

>  <Target> (182)
P450

>  <Form> (182)
Sodium Salt

>  <CAS> (182)
67920-52-9

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

$$$$
Isoliquiritigenin.cdx
csChFnd80/04221913372D

 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> (183)
677

>  <Formula> (183)
C15H12O4

>  <MolWeight> (183)
256.25338

>  <Cat> (183)
S2404

>  <Name> (183)
Isoliquiritigenin

>  <Synonyms> (183)
N/A

>  <Target> (183)
Others

>  <Form> (183)
Free Base

>  <CAS> (183)
961-29-5

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

$$$$
Chrysophanic acid.cdx
csChFnd80/04221913372D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (184)
679

>  <Formula> (184)
C15H10O4

>  <MolWeight> (184)
254.2375

>  <Cat> (184)
S2406

>  <Name> (184)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (184)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (184)
EGFR, mTOR

>  <Form> (184)
Free Base

>  <CAS> (184)
481-74-3

>  <URL> (184)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/04221913372D

 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> (185)
684

>  <Formula> (185)
C18H29ClN2O

>  <MolWeight> (185)
324.88866

>  <Cat> (185)
S2454

>  <Name> (185)
Bupivacaine hydrochloride (Marcain)

>  <Synonyms> (185)
Marcain, Marcaine, Sensorcaine, Vivacaine 

>  <Target> (185)
Sodium Channel

>  <Form> (185)
Hydrochloride

>  <CAS> (185)
18010-40-7

>  <URL> (185)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Clonidine HCl.cdx
csChFnd80/04221913372D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (186)
688

>  <Formula> (186)
C9H10Cl3N3

>  <MolWeight> (186)
266.5548

>  <Cat> (186)
S2458

>  <Name> (186)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (186)
Catapres

>  <Target> (186)
Adrenergic Receptor

>  <Form> (186)
Hydrochloride

>  <CAS> (186)
4205-91-8

>  <URL> (186)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Imatinib.cdx
csChFnd80/04221913372D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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> (187)
698

>  <Formula> (187)
C29H31N7O

>  <MolWeight> (187)
493.60274

>  <Cat> (187)
S2475 

>  <Name> (187)
Imatinib (STI571) 

>  <Synonyms> (187)
STI571, Glivec

>  <Form> (187)
Free Base

>  <CAS> (187)
152459-95-5

>  <URL> (187)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
Loperamide HCl.cdx
csChFnd80/04221913372D

 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
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  1  2  2  0  0  0  0
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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 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
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 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
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 29 23  1  0  0  0  0
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 31 32  2  0  0  0  0
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 33 34  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
>  <Mol_ID> (188)
700

>  <Formula> (188)
C29H34Cl2N2O2

>  <MolWeight> (188)
513.49846

>  <Cat> (188)
S2480

>  <Name> (188)
Loperamide hydrochloride

>  <Synonyms> (188)
N/A

>  <Target> (188)
Opioid Receptor

>  <Form> (188)
Hydrochloride

>  <CAS> (188)
34552-83-5

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

$$$$
Manidipine.cdx
csChFnd80/04221913372D

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701

>  <Formula> (189)
C35H38N4O6

>  <MolWeight> (189)
610.69942

>  <Cat> (189)
S2481

>  <Name> (189)
Manidipine (Manyper)

>  <Synonyms> (189)
Artedil, Iperten 

>  <Target> (189)
Calcium Channel

>  <Form> (189)
Free Base

>  <CAS> (189)
89226-50-6

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

$$$$
TAK-901.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (190)
704

>  <Formula> (190)
C28H32N4O3S

>  <MolWeight> (190)
504.64368

>  <Cat> (190)
S2718

>  <Name> (190)
TAK-901

>  <Synonyms> (190)
N/A

>  <Target> (190)
Aurora Kinase

>  <Form> (190)
Free Base

>  <CAS> (190)
934541-31-8

>  <URL> (190)
http://www.selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (191)
705

>  <Formula> (191)
C26H35N7O2S

>  <MolWeight> (191)
509.6668

>  <Cat> (191)
S2692

>  <Name> (191)
TG101209

>  <Synonyms> (191)
N/A

>  <Target> (191)
Flt, JAK, c-RET

>  <Form> (191)
Free Base

>  <CAS> (191)
936091-14-4

>  <URL> (191)
http://www.selleckchem.com/products/tg101209.html

$$$$
AMG900.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (192)
707

>  <Formula> (192)
C28H21N7OS

>  <MolWeight> (192)
503.57764

>  <Cat> (192)
S2719

>  <Name> (192)
AMG 900

>  <Synonyms> (192)
N/A

>  <Target> (192)
Aurora Kinase

>  <Form> (192)
Free Base

>  <CAS> (192)
945595-80-2

>  <URL> (192)
http://www.selleckchem.com/products/amg-900.html

$$$$
Nitrendipine.cdx
csChFnd80/04221913372D

 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
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    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
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    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
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    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (193)
714

>  <Formula> (193)
C18H20N2O6

>  <MolWeight> (193)
360.3612

>  <Cat> (193)
S2491

>  <Name> (193)
Nitrendipine

>  <Synonyms> (193)
N/A

>  <Target> (193)
Calcium Channel

>  <Form> (193)
Free Base

>  <CAS> (193)
39562-70-4

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

$$$$
Novobiocin sodium.cdx
csChFnd80/04221913372D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 30  1  6  0  0  0
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 10 37  1  0  0  0  0
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M  END
>  <Mol_ID> (194)
715

>  <Formula> (194)
C31H35N2NaO11

>  <MolWeight> (194)
634.60617

>  <Cat> (194)
S2492

>  <Name> (194)
Novobiocin sodium (Albamycin)

>  <Synonyms> (194)
Albamycin, Cathomycin

>  <Target> (194)
Topoisomerase

>  <Form> (194)
Sodium Salt

>  <CAS> (194)
1476-53-5

>  <URL> (194)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olanzapine.cdx
csChFnd80/04221913372D

 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
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    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (195)
716

>  <Formula> (195)
C17H20N4S

>  <MolWeight> (195)
312.4325

>  <Cat> (195)
S2493

>  <Name> (195)
Olanzapine (Zyprexa)

>  <Synonyms> (195)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (195)
5-HT Receptor, Dopamine Receptor

>  <Form> (195)
Free Base

>  <CAS> (195)
132539-06-1

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

$$$$
GSK2126458.cdx
csChFnd80/04221913372D

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720

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C25H17F2N5O3S

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>  <Name> (196)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (196)
N/A 

>  <Target> (196)
PI3K, mTOR

>  <Form> (196)
Free Base

>  <CAS> (196)
1086062-66-9 

>  <URL> (196)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (197)
731

>  <Formula> (197)
C20H24ClN

>  <MolWeight> (197)
313.86426

>  <Cat> (197)
S2517

>  <Name> (197)
Maprotiline hydrochloride

>  <Synonyms> (197)
Deprilept, Ludiomil, Psymion

>  <Target> (197)
Reuptake inhibitor

>  <Form> (197)
Hydrochloride

>  <CAS> (197)
10347-81-6

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

$$$$
Ciclopirox.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (198)
737

>  <Formula> (198)
C12H17NO2

>  <MolWeight> (198)
207.26888

>  <Cat> (198)
S2528

>  <Name> (198)
Ciclopirox (Penlac)

>  <Synonyms> (198)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (198)
ATPase

>  <Form> (198)
Free Base

>  <CAS> (198)
29342-05-0

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

$$$$
CAL-1011.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (199)
751

>  <Formula> (199)
C22H18FN7O

>  <MolWeight> (199)
415.4230232

>  <Cat> (199)
S2226

>  <Name> (199)
CAL-101 (GS-1101)

>  <Synonyms> (199)
CAL101

>  <Target> (199)
PI3K 

>  <Form> (199)
Free Base

>  <CAS> (199)
870281-82-6

>  <URL> (199)
http://www.selleckchem.com/products/CAL-101.html

$$$$
TAME.cdx
csChFnd80/04221913372D

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754

>  <Formula> (200)
C14H22N4O4S

>  <MolWeight> (200)
342.41388

>  <Cat> (200)
S2225 

>  <Name> (200)
TAME

>  <Synonyms> (200)
N/A

>  <Target> (200)
APC

>  <Form> (200)
Free Base

>  <CAS> (200)
901-47-3

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

$$$$
Phenformin hydrochloride.cdx
csChFnd80/04221913372D

 16 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (201)
760

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C10H16ClN5

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S2542

>  <Name> (201)
Phenformin hydrochloride 

>  <Synonyms> (201)
N/A

>  <Target> (201)
AMPK

>  <Form> (201)
Hydrochloride 

>  <CAS> (201)
834-28-6

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

$$$$
erythromycin.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (202)
761

>  <Formula> (202)
C37H67NO13

>  <MolWeight> (202)
733.92678

>  <Cat> (202)
s1635

>  <Name> (202)
Erythromycin

>  <Synonyms> (202)
E-Mycin

>  <Target> (202)
Antifection

>  <Form> (202)
Free Base

>  <CAS> (202)
114-07-8

>  <URL> (202)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

$$$$
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>  <Mol_ID> (203)
764

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C26H41N3O5

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S2619

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MG-132

>  <Synonyms> (203)
N/A 

>  <Target> (203)
Proteasome

>  <Form> (203)
Free Base

>  <CAS> (203)
133407-82-6 

>  <URL> (203)
http://www.selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
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>  <Mol_ID> (204)
765

>  <Formula> (204)
C21H22N6O3

>  <MolWeight> (204)
406.43778

>  <Cat> (204)
S2624

>  <Name> (204)
OSI-027

>  <Synonyms> (204)
N/A 

>  <Target> (204)
mTOR

>  <Form> (204)
Free Base

>  <CAS> (204)
936890-98-1

>  <URL> (204)
http://www.selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/04221913372D

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N/A

>  <Target> (205)
DNA-PK, mTOR, PDGF

>  <Form> (205)
Free Base

>  <CAS> (205)
1092788-83-4

>  <URL> (205)
http://www.selleckchem.com/products/PP121.html

$$$$
WP1130.cdx
csChFnd80/04221913372D

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C19H18BrN3O

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384.26972

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Degrasyn (WP1130)

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N/A

>  <Target> (206)
DUB, Bcr-Abl

>  <Form> (206)
Free Base

>  <CAS> (206)
856243-80-6

>  <URL> (206)
http://www.selleckchem.com/products/WP1130.html

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Niacin(acid).cdx
csChFnd80/04221913372D

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>  <Mol_ID> (207)
772

>  <Formula> (207)
C6H5NO2

>  <MolWeight> (207)
123.1094

>  <Cat> (207)
S1744 

>  <Name> (207)
Niacin (Nicotinic acid)

>  <Synonyms> (207)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (207)
Vitamin

>  <Form> (207)
Free Base

>  <CAS> (207)
59-67-6

>  <URL> (207)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Rosiglitazone.cdx
csChFnd80/04221913372D

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775

>  <Formula> (208)
C18H19N3O3S

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357.42676

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S2556

>  <Name> (208)
Rosiglitazone (Avandia)

>  <Synonyms> (208)
Avandia, BRL-49653

>  <Target> (208)
PPAR

>  <Form> (208)
Free Base

>  <CAS> (208)
122320-73-4

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

$$$$
BKM-120.cdx
csChFnd80/04221913372D

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776

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C18H21F3N6O2

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410.3935496

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S2247 

>  <Name> (209)
BKM120 (NVP-BKM120)

>  <Synonyms> (209)
N/A 

>  <Target> (209)
PI3K

>  <Form> (209)
Free Base

>  <CAS> (209)
944396-07-0

>  <URL> (209)
http://www.selleckchem.com/products/BKM-120.html

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CX-4945.cdx
csChFnd80/04221913372D

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C19H12ClN3O2

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cx-4945 (Silmitasertib)

>  <Synonyms> (210)
N/A 

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PKC

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Free Base

>  <CAS> (210)
1009820-21-6

>  <URL> (210)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

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Akt

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885499-61-6

>  <URL> (211)
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HSP

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Free Base

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908112-43-6

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http://www.selleckchem.com/products/snx-2112.html

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1062159-35-6 

>  <URL> (213)
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>  <URL> (214)
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$$$$
TWS119.cdx
csChFnd80/04221913372D

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810

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TWS119

>  <Synonyms> (215)
N/A

>  <Target> (215)
GSK-3

>  <Form> (215)
Free Base

>  <CAS> (215)
601514-19-6

>  <URL> (215)
http://www.selleckchem.com/products/TWS119.html

$$$$
Apatinib.cdx
csChFnd80/04221913372D

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811

>  <Formula> (216)
C25H27N5O4S

>  <MolWeight> (216)
493.57798

>  <Cat> (216)
S2221

>  <Name> (216)
Apatinib mesylate

>  <Synonyms> (216)
YN968D1

>  <Target> (216)
VEGFR

>  <Form> (216)
mesylate

>  <CAS> (216)
811803-05-1

>  <URL> (216)
http://www.selleckchem.com/products/Apatinib-YN968D1.html

$$$$
937174-76-0.cdx
csChFnd80/04221913372D

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813

>  <Formula> (217)
C21H27N7O3

>  <MolWeight> (217)
425.48418

>  <Cat> (217)
S1113

>  <Name> (217)
GSK690693

>  <Synonyms> (217)
N/A

>  <Target> (217)
Akt

>  <Form> (217)
Free Base

>  <CAS> (217)
937174-76-0

>  <URL> (217)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (218)
816

>  <Formula> (218)
C21H20O6

>  <MolWeight> (218)
368.3799

>  <Cat> (218)
S1848

>  <Name> (218)
Curcumin

>  <Synonyms> (218)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (218)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (218)
Free Base

>  <CAS> (218)
458-37-7

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

$$$$
LY2603618.cdx
csChFnd80/04221913372D

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Chk

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911222-45-2

>  <URL> (219)
http://www.selleckchem.com/products/LY2603618-IC-83.html

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PHA-665752

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N/A 

>  <Target> (220)
c-Met

>  <Form> (220)
Free Base

>  <CAS> (220)
477575-56-7

>  <URL> (220)
http://www.selleckchem.com/products/PHA-665752.html

$$$$
Geldanamycin.cdx
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>  <Name> (221)
Geldanamycin

>  <Synonyms> (221)
N/A

>  <Target> (221)
HSP

>  <Form> (221)
Free Base

>  <CAS> (221)
30562-34-6

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

$$$$
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>  <Synonyms> (222)
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>  <Target> (222)
AMPK

>  <Form> (222)
Free Base

>  <CAS> (222)
844499-71-4

>  <URL> (222)
http://www.selleckchem.com/products/a-769662.html

$$$$
GDC 0980.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (223)
844

>  <Formula> (223)
C23H30N8O3S

>  <MolWeight> (223)
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>  <Cat> (223)
S2696 

>  <Name> (223)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (223)
N/A 

>  <Target> (223)
mTOR, PI3K

>  <Form> (223)
Free Base

>  <CAS> (223)
1032754-93-0

>  <URL> (223)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (224)
853

>  <Formula> (224)
C21H21Cl2NO5

>  <MolWeight> (224)
438.30114

>  <Cat> (224)
S2679

>  <Name> (224)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (224)
N/A

>  <Target> (224)
CDK

>  <Form> (224)
Hydrochloride

>  <CAS> (224)
131740-09-5

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

$$$$
INK 128.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (225)
857

>  <Formula> (225)
C15H15N7O

>  <MolWeight> (225)
309.3259

>  <Cat> (225)
S2811 

>  <Name> (225)
INK 128 (MLN0128)

>  <Synonyms> (225)
N/A 

>  <Target> (225)
mTOR 

>  <Form> (225)
Free Base

>  <CAS> (225)
1224844-38-5

>  <URL> (225)
http://www.selleckchem.com/products/ink128.html

$$$$
MK-5108.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (226)
860

>  <Formula> (226)
C22H21ClFN3O3S

>  <MolWeight> (226)
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>  <Cat> (226)
S2770

>  <Name> (226)
MK-5108 (VX-689)

>  <Synonyms> (226)
N/A 

>  <Target> (226)
Aurora Kinase

>  <Form> (226)
Free Base

>  <CAS> (226)
1010085-13-8

>  <URL> (226)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (227)
861

>  <Formula> (227)
C26H29N5O2

>  <MolWeight> (227)
443.54076

>  <Cat> (227)
S2730 

>  <Name> (227)
Crenolanib (CP-868596)

>  <Synonyms> (227)
N/A 

>  <Target> (227)
PDGFR

>  <Form> (227)
Free Base

>  <CAS> (227)
670220-88-9

>  <URL> (227)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
PAC1.cdx
csChFnd80/04221913372D

 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> (228)
865

>  <Formula> (228)
C23H28N4O2

>  <MolWeight> (228)
392.49402

>  <Cat> (228)
S2738

>  <Name> (228)
PAC-1

>  <Synonyms> (228)
Procaspase activating compound 1

>  <Target> (228)
Caspase

>  <Form> (228)
Free Base

>  <CAS> (228)
315183-21-2

>  <URL> (228)
http://www.selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/04221913372D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (229)
867

>  <Formula> (229)
C20H22ClN3O2

>  <MolWeight> (229)
371.86058

>  <Cat> (229)
S2627 

>  <Name> (229)
Tubastatin A hydrochloride

>  <Synonyms> (229)
N/A

>  <Target> (229)
HDAC

>  <Form> (229)
Hydrochloride

>  <CAS> (229)
1310693-92-5

>  <URL> (229)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
PF-04691502.cdx
csChFnd80/04221913372D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (230)
869

>  <Formula> (230)
C22H27N5O4

>  <MolWeight> (230)
425.48088

>  <Cat> (230)
S2743

>  <Name> (230)
PF-04691502

>  <Synonyms> (230)
N/A

>  <Target> (230)
mTOR, PI3K, Akt

>  <Form> (230)
Free Base

>  <CAS> (230)
1013101-36-4 

>  <URL> (230)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Lacidipine.cdx
csChFnd80/04221913372D

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    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
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   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
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 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> (231)
877

>  <Formula> (231)
C26H33NO6

>  <MolWeight> (231)
455.54332

>  <Cat> (231)
S1994

>  <Name> (231)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (231)
Lacipil, Motens

>  <Target> (231)
Calcium Channel 

>  <Form> (231)
Free Base

>  <CAS> (231)
103890-78-4

>  <URL> (231)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/04221913372D

 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
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    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
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   14.5577    4.9098    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 11  1  0  0  0  0
  5 12  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
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (232)
882

>  <Formula> (232)
C15H25ClN2O2

>  <MolWeight> (232)
300.8242

>  <Cat> (232)
S2573 

>  <Name> (232)
Tetracaine hydrochloride (Pontocaine)

>  <Synonyms> (232)
N/A 

>  <Target> (232)
Calcium Channel

>  <Form> (232)
Hydrochloride 

>  <CAS> (232)
136-47-0

>  <URL> (232)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

$$$$
Tolvaptan.cdx
csChFnd80/04221913372D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.6055    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    1.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2428    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    5.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4510    5.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    5.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    3.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5520    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  4  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (233)
908

>  <Formula> (233)
C26H25ClN2O3

>  <MolWeight> (233)
448.9413

>  <Cat> (233)
S2593

>  <Name> (233)
Tolvaptan (OPC-41061)

>  <Synonyms> (233)
Samsca 

>  <Target> (233)
Estrogen/progestogen Receptor

>  <Form> (233)
Free Base

>  <CAS> (233)
150683-30-0

>  <URL> (233)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Genipin.cdx
csChFnd80/04221913372D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    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
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    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 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
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (234)
912

>  <Formula> (234)
C11H14O5

>  <MolWeight> (234)
226.22586

>  <Cat> (234)
S2412

>  <Name> (234)
Genipin

>  <Synonyms> (234)
N/A

>  <Target> (234)
Others

>  <Form> (234)
Free Base

>  <CAS> (234)
6902-77-8

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

$$$$
Memantine HCl.cdx
csChFnd80/04221913372D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (235)
927

>  <Formula> (235)
C12H22ClN

>  <MolWeight> (235)
215.76278

>  <Cat> (235)
S2043

>  <Name> (235)
Memantine hydrochloride (Namenda)

>  <Synonyms> (235)
N/A 

>  <Target> (235)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (235)
Hydrochloride

>  <CAS> (235)
41100-52-1

>  <URL> (235)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/04221913372D

 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
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930

>  <Formula> (236)
C12H19NO10

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337.27996

>  <Cat> (236)
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>  <Name> (236)
Noradrenaline bitartrate monohydrate (Levoph

>  <Synonyms> (236)
N/A 

>  <Target> (236)
Adrenergic Receptor

>  <Form> (236)
bitartrate monohydrate

>  <CAS> (236)
108341-18-0

>  <URL> (236)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
PHA-848125.cdx
csChFnd80/04221913372D

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>  <MolWeight> (237)
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>  <Cat> (237)
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>  <Name> (237)
PHA-848125

>  <Synonyms> (237)
N/A

>  <Target> (237)
CDK

>  <Form> (237)
Free Base

>  <CAS> (237)
802539-81-7

>  <URL> (237)
http://www.selleckchem.com/products/pha-848125.html

$$$$
Lapatinib freebase.cdx
csChFnd80/04221913372D

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949

>  <Formula> (238)
C29H26ClFN4O4S

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S2111

>  <Name> (238)
Lapatinib

>  <Synonyms> (238)
N/A

>  <Target> (238)
EGFR, HER2

>  <Form> (238)
Free Base

>  <CAS> (238)
231277-92-2

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

$$$$
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csChFnd80/04221913372D

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951

>  <Formula> (239)
C32H29F3N6O6

>  <MolWeight> (239)
650.6044696

>  <Cat> (239)
S2749

>  <Name> (239)
NVP-BGT226

>  <Synonyms> (239)
N/A 

>  <Target> (239)
PI3K, mTOR

>  <Form> (239)
Maleate

>  <CAS> (239)
1245537-68-1

>  <URL> (239)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/04221913372D

 35 40  0  0  0  0  0  0  0  0999 V2000
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    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  2  7  1  0  0  0  0
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  5 35  1  0  0  0  0
M  END
>  <Mol_ID> (240)
953

>  <Formula> (240)
C25H21N7O3

>  <MolWeight> (240)
467.47934

>  <Cat> (240)
S1219

>  <Name> (240)
YM201636

>  <Synonyms> (240)
N/A

>  <Target> (240)
PI3K 

>  <Form> (240)
Free Base

>  <CAS> (240)
371942-69-7

>  <URL> (240)
http://www.selleckchem.com/products/ym201636.html

$$$$
AG1024.cdx
csChFnd80/04221913372D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  3  0  0  0  0
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  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (241)
954

>  <Formula> (241)
C14H13BrN2O

>  <MolWeight> (241)
305.16982

>  <Cat> (241)
S1234

>  <Name> (241)
AG-1024 

>  <Synonyms> (241)
N/A 

>  <Target> (241)
IGF-1R

>  <Form> (241)
Free Base

>  <CAS> (241)
65678-07-1

>  <URL> (241)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/04221913372D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (242)
955

>  <Formula> (242)
C25H30ClI2NO3

>  <MolWeight> (242)
681.77254

>  <Cat> (242)
S1979 

>  <Name> (242)
Amiodarone HCl

>  <Synonyms> (242)
N/A

>  <Target> (242)
Potassium Channel

>  <Form> (242)
Hydrochloride

>  <CAS> (242)
19774-82-4

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

$$$$
3-Methyladenine.cdx
csChFnd80/04221913372D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (243)
958

>  <Formula> (243)
C6H7N5

>  <MolWeight> (243)
149.15328

>  <Cat> (243)
S2767

>  <Name> (243)
3-Methyladenine (3-MA)

>  <Synonyms> (243)
3-MA

>  <Target> (243)
PI3K

>  <Form> (243)
Free Base

>  <CAS> (243)
5142-23-4

>  <URL> (243)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
CEP-18770.cdx
csChFnd80/04221913372D

 30 31  0  0  0  0  0  0  0  0999 V2000
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Proteasome

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847499-27-8

>  <URL> (244)
http://www.selleckchem.com/products/cep-18770.html

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950762-95-5

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1339928-25-4

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31430-18-9

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

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M  END
>  <Mol_ID> (253)
996

>  <Formula> (253)
C14H12O4

>  <MolWeight> (253)
244.24268

>  <Cat> (253)
S3026 

>  <Name> (253)
Piceatannol

>  <Synonyms> (253)
N/A 

>  <Target> (253)
Others

>  <Form> (253)
Free Base

>  <CAS> (253)
10083-24-6

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

$$$$
Lonafarnib.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (254)
999

>  <Formula> (254)
C27H31Br2ClN4O2

>  <MolWeight> (254)
638.82164

>  <Cat> (254)
S2797

>  <Name> (254)
Lonafarnib (SCH66336)

>  <Synonyms> (254)
N/A 

>  <Target> (254)
Transferase

>  <Form> (254)
Free Base

>  <CAS> (254)
193275-84-2

>  <URL> (254)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Sirtinol.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (255)
1002

>  <Formula> (255)
C26H22N2O2

>  <MolWeight> (255)
394.46508

>  <Cat> (255)
S2804 

>  <Name> (255)
Sirtinol

>  <Synonyms> (255)
N/A 

>  <Target> (255)
Sirtuin 

>  <Form> (255)
Free Base

>  <CAS> (255)
410536-97-9

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

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/04221913372D

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>  <Mol_ID> (256)
1007

>  <Formula> (256)
C41H42N4O8

>  <MolWeight> (256)
718.79418

>  <Cat> (256)
S1786

>  <Name> (256)
Verteporfin (Visudyne)

>  <Synonyms> (256)
Visudyne

>  <Target> (256)
5-alpha Reductase 

>  <Form> (256)
Free Base

>  <CAS> (256)
129497-78-5

>  <URL> (256)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Torin 2.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (257)
1014

>  <Formula> (257)
C24H15F3N4O

>  <MolWeight> (257)
432.3973096

>  <Cat> (257)
S2817

>  <Name> (257)
Torin 2

>  <Synonyms> (257)
N/A 

>  <Target> (257)
mTOR

>  <Form> (257)
Free Base

>  <CAS> (257)
1223001-51-1

>  <URL> (257)
http://www.selleckchem.com/products/torin-2.html

$$$$
CI994.cdx
csChFnd80/04221913372D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (258)
1018

>  <Formula> (258)
C15H15N3O2

>  <MolWeight> (258)
269.2985

>  <Cat> (258)
S2818 

>  <Name> (258)
CI994 (Tacedinaline)

>  <Synonyms> (258)
PD-123654 

>  <Target> (258)
HDAC

>  <Form> (258)
Free Base

>  <CAS> (258)
112522-64-2

>  <URL> (258)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Daunomycin HCL.cdx
csChFnd80/04221913372D

 40 43  0  0  0  0  0  0  0  0999 V2000
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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  9  1  0  0  0  0
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 18 13  1  0  0  0  0
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 10 21  2  0  0  0  0
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 11 24  1  0  0  0  0
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 35 30  1  0  0  0  0
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 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (259)
1020

>  <Formula> (259)
C27H30ClNO10

>  <MolWeight> (259)
563.9808

>  <Cat> (259)
S3035

>  <Name> (259)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (259)
N/A 

>  <Target> (259)
Telomerase

>  <Form> (259)
Hydrochloride

>  <CAS> (259)
23541-50-6

>  <URL> (259)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Thalidomide.cdx
csChFnd80/04221913372D

 19 21  0  0  0  0  0  0  0  0999 V2000
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   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
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 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> (260)
1026

>  <Formula> (260)
C13H10N2O4

>  <MolWeight> (260)
258.2295

>  <Cat> (260)
S1193

>  <Name> (260)
Thalidomide

>  <Synonyms> (260)
Thalomid 

>  <Target> (260)
E3 Ligase ,TNF-alpha

>  <Form> (260)
Free Base

>  <CAS> (260)
50-35-1

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

$$$$
Sodium salicylate.cdx
csChFnd80/04221913372D

 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
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
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  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (261)
1039

>  <Formula> (261)
C7H6NaO3

>  <MolWeight> (261)
161.11051

>  <Cat> (261)
S3137

>  <Name> (261)
Sodium salicylate

>  <Synonyms> (261)
N/A 

>  <Target> (261)
NF-¦ÊB

>  <Form> (261)
sodium salt

>  <CAS> (261)
54-21-7

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

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/04221913372D

 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
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Trifluoperazine 2HCl

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 N/A 

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Dopamine Receptor

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Dihydrochlorid

>  <CAS> (262)
440-17-5

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

$$$$
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csChFnd80/04221913372D

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AZD6482

>  <Synonyms> (263)
N/A 

>  <Target> (263)
PI3K

>  <Form> (263)
Free Base

>  <CAS> (263)
1173900-33-8

>  <URL> (263)
http://www.selleckchem.com/products/azd6482.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/04221913372D

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1075

>  <Formula> (264)
C40H57N5O7

>  <MolWeight> (264)
719.90988

>  <Cat> (264)
S2853

>  <Name> (264)
Carfilzomib (PR-171)

>  <Synonyms> (264)
N/A 

>  <Target> (264)
Proteasome

>  <Form> (264)
Free Base

>  <CAS> (264)
868540-17-4

>  <URL> (264)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (265)
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C9H12ClN3O4

>  <MolWeight> (265)
261.66228

>  <Cat> (265)
S1973

>  <Name> (265)
Cyclocytidine HCl

>  <Synonyms> (265)
N/A 

>  <Target> (265)
DNA/RNA Synthesis

>  <Form> (265)
Hydrochloride

>  <CAS> (265)
10212-25-6

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

$$$$
Azelnidipine.cdx
csChFnd80/04221913372D

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    8.9893    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8390    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9893    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8390    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0514    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5 22  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
 27 30  1  0  0  0  0
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  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (266)
1096

>  <Formula> (266)
C33H34N4O6

>  <MolWeight> (266)
582.64626

>  <Cat> (266)
S3053

>  <Name> (266)
Azelnidipine

>  <Synonyms> (266)
N/A

>  <Target> (266)
Calcium Channel

>  <Form> (266)
Free Base

>  <CAS> (266)
123524-52-7

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

$$$$
Forskolin.cdx
csChFnd80/04221913372D

 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
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    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  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
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 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
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 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> (267)
1097

>  <Formula> (267)
C22H34O7

>  <MolWeight> (267)
410.50116

>  <Cat> (267)
S2449

>  <Name> (267)
Forskolin

>  <Synonyms> (267)
Coleonol

>  <Target> (267)
cAMP

>  <Form> (267)
Free Base

>  <CAS> (267)
66575-29-9

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

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/04221913372D

 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
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    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> (268)
1110

>  <Formula> (268)
C9H10O3

>  <MolWeight> (268)
166.1739

>  <Cat> (268)
S2425

>  <Name> (268)
Apocynin (Acetovanillone)

>  <Synonyms> (268)
N/A

>  <Target> (268)
NADPH oxidase

>  <Form> (268)
Free Base

>  <CAS> (268)
498-02-2

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

$$$$
Schisandrin B.cdx
csChFnd80/04221913372D

 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
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  1  2  1  0  0  0  0
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 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (269)
1111

>  <Formula> (269)
C23H28O6

>  <MolWeight> (269)
400.46482

>  <Cat> (269)
S3600

>  <Name> (269)
Schisandrin B

>  <Synonyms> (269)
N/A

>  <Target> (269)
Others

>  <Form> (269)
Free Base

>  <CAS> (269)
61281-37-6

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

$$$$
Gambogic acid.cdx
csChFnd80/04221913372D

 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
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    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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> (270)
1112

>  <Formula> (270)
C38H44O8

>  <MolWeight> (270)
628.75116

>  <Cat> (270)
S2448

>  <Name> (270)
Gambogic Acid

>  <Synonyms> (270)
N/A

>  <Target> (270)
Bcl-2,Caspase

>  <Form> (270)
Free Base

>  <CAS> (270)
2752-65-0

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

$$$$
Rupatadine fumarate.cdx
csChFnd80/04221913372D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4780    9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639   10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    9.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4101    8.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978    7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    7.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2054    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132    5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    5.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    7.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    5.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    6.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725    7.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    5.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646    4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    5.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    4.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0555    4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8112    6.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295    5.2586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7524    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    2.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1147    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    2.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 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
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 26 29  1  0  0  0  0
 22 24  1  0  0  0  0
 16 22  1  0  0  0  0
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 14 30  1  0  0  0  0
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 31 35  2  0  0  0  0
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 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (271)
1118

>  <Formula> (271)
C30H30ClN3O4

>  <MolWeight> (271)
532.0299

>  <Cat> (271)
S3052

>  <Name> (271)
Rupatadine Fumarate

>  <Synonyms> (271)
N/A

>  <Target> (271)
Histamine Receptor

>  <Form> (271)
Fumarate

>  <CAS> (271)
182349-12-8

>  <URL> (271)
http://www.selleckchem.com/products/rupatadine-fumarate.html

$$$$
IKK-16.cdx
csChFnd80/04221913372D

 35 40  0  0  0  0  0  0  0  0999 V2000
   12.9671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1574    6.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5880    7.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6284    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408    7.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 14 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
 14 22  2  0  0  0  0
 15 19  2  0  0  0  0
 10 17  1  0  0  0  0
  4  7  1  0  0  0  0
 23 24  2  0  0  0  0
  1 23  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
 25 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 28 31  1  0  0  0  0
 17 16  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (272)
1124

>  <Formula> (272)
C28H29N5OS

>  <MolWeight> (272)
483.62776

>  <Cat> (272)
S2882

>  <Name> (272)
IKK-16

>  <Synonyms> (272)
N/A

>  <Target> (272)
IKK

>  <Form> (272)
Free Base

>  <CAS> (272)
873225-46-8

>  <URL> (272)
http://www.selleckchem.com/products/ikk-16.html

$$$$
Betulinic acid.cdx
csChFnd80/04221913372D

 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
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   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
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (273)
1126

>  <Formula> (273)
C30H48O3

>  <MolWeight> (273)
456.70032

>  <Cat> (273)
S3603

>  <Name> (273)
Betulinic acid

>  <Target> (273)
N/A

>  <Form> (273)
Free Base

>  <CAS> (273)
472-15-1

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

$$$$
Tempol.cdx
csChFnd80/04221913372D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (274)
1130

>  <Formula> (274)
C9H18NO2 *

>  <MolWeight> (274)
172.24472

>  <Cat> (274)
S2910

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Tempol (4-Hydroxy-TEMPO)

>  <Synonyms> (274)
N/A

>  <Target> (274)
Immunology & Inflammation related

>  <Form> (274)
Free Base

>  <CAS> (274)
2226-96-2

>  <URL> (274)
http://www.selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
BI-D1870.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (275)
1133

>  <Formula> (275)
C19H23F2N5O2

>  <MolWeight> (275)
391.4150264

>  <Cat> (275)
S2843

>  <Name> (275)
BI-D1870

>  <Synonyms> (275)
N/A

>  <Target> (275)
S6 Kinase

>  <Form> (275)
Free Base

>  <CAS> (275)
501437-28-1

>  <URL> (275)
http://www.selleckchem.com/products/bi-d1870.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/04221913372D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (276)
1147

>  <Formula> (276)
C19H21ClFNO3

>  <MolWeight> (276)
365.8263432

>  <Cat> (276)
S3005

>  <Name> (276)
Paroxetine HCl

>  <Synonyms> (276)
N/A

>  <Target> (276)
5-HT Receptor

>  <Form> (276)
Hydrochloride

>  <CAS> (276)
78246-49-8

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

$$$$
Cisatracurium besylate.cdx
csChFnd80/04221913372D

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C65H82N2O18S2

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Cisatracurium besylate (Nimbex)

>  <Synonyms> (277)
N/A

>  <Target> (277)
Adrenergic Receptor

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Besylate

>  <CAS> (277)
96946-42-8

>  <URL> (277)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

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IOX2.cdx
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IOX2

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N/A

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HIF

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Free Base

>  <CAS> (278)
931398-72-0

>  <URL> (278)
http://www.selleckchem.com/products/iox2.html

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Salubrinal.cdx
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1165

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C21H17Cl3N4OS

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N/A

>  <Target> (279)
PERK

>  <Form> (279)
Free Base

>  <CAS> (279)
137975-06-5

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

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Melatonin.cdx
csChFnd80/04221913372D

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C13H16N2O2

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Melatonin

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Melatonex

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MT Receptor

>  <Form> (280)
Free Base

>  <CAS> (280)
73-31-4

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

$$$$
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   14.5156    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.3034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.1681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
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 11 14  2  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
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 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (281)
1175

>  <Formula> (281)
C20H22BrCl2N3O2S

>  <MolWeight> (281)
519.28258

>  <Cat> (281)
S1582

>  <Name> (281)
H 89 2HCl

>  <Synonyms> (281)
N/A

>  <Target> (281)
S6 Kinase

>  <Form> (281)
Dihydrochloride

>  <CAS> (281)
130964-39-5

>  <URL> (281)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/04221913372D

 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
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   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
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    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    1.2124    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    4.1976    0.0000 C   0  0  1  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    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8502    1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   12.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0976    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
  4  5  1  0  0  0  0
  4  6  1  1  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  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
 17  2  1  0  0  0  0
 17 18  1  6  0  0  0
  5 19  1  6  0  0  0
  7 20  1  6  0  0  0
  8 21  1  6  0  0  0
 11 22  1  6  0  0  0
 12 23  2  0  0  0  0
 15 24  1  1  0  0  0
 16 25  1  1  0  0  0
  9 26  1  1  0  0  0
  9 27  1  6  0  0  0
 16 28  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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 29 21  1  6  0  0  0
 33 35  1  6  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  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 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  2  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
 52 47  1  0  0  0  0
 51 19  1  1  0  0  0
 48 53  1  1  0  0  0
 49 54  1  1  0  0  0
 49 55  1  6  0  0  0
 54 56  1  0  0  0  0
 47 57  1  6  0  0  0
 18 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
>  <Mol_ID> (282)
1182

>  <Formula> (282)
C43H75NO16

>  <MolWeight> (282)
862.0527

>  <Cat> (282)
S4060

>  <Name> (282)
Erythromycin Ethylsuccinate

>  <Synonyms> (282)
N/A

>  <Target> (282)
Antifection

>  <Form> (282)
Free Base

>  <CAS> (282)
1264-62-6

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

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/04221913372D

 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> (283)
1195

>  <Formula> (283)
C26H28Cl2F2N2

>  <MolWeight> (283)
477.4167264

>  <Cat> (283)
S2030

>  <Name> (283)
Flunarizine 2HCl

>  <Synonyms> (283)
N/A

>  <Target> (283)
Calcium Channel

>  <Form> (283)
2HCl

>  <CAS> (283)
30484-77-6

>  <URL> (283)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/04221913372D

 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
    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
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
  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 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (284)
1198

>  <Formula> (284)
C14H21Br2ClN2

>  <MolWeight> (284)
412.59094

>  <Cat> (284)
S2060

>  <Name> (284)
Bromhexine HCl

>  <Synonyms> (284)
N/A

>  <Target> (284)
Others

>  <Form> (284)
HCl

>  <CAS> (284)
611-75-6

>  <URL> (284)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/04221913372D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (285)
1207

>  <Formula> (285)
C66H68CaF2N4O10

>  <MolWeight> (285)
1155.3417264

>  <Cat> (285)
S2077

>  <Name> (285)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (285)
N/A

>  <Target> (285)
HMG-CoA Reductase

>  <Form> (285)
Calcium 

>  <CAS> (285)
134523-03-8

>  <URL> (285)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Cleviprex.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (286)
1210

>  <Formula> (286)
C21H23Cl2NO6

>  <MolWeight> (286)
456.31642

>  <Cat> (286)
S2080

>  <Name> (286)
Clevidipine Butyrate

>  <Synonyms> (286)
N/A

>  <Target> (286)
Calcium Channel

>  <Form> (286)
Free Base

>  <CAS> (286)
167221-71-8

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

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (287)
1213

>  <Formula> (287)
C13H17ClN2

>  <MolWeight> (287)
236.74048

>  <Cat> (287)
S2090

>  <Name> (287)
Dexmedetomidine HCl (Precedex)

>  <Synonyms> (287)
N/A

>  <Target> (287)
Androgen Receptor

>  <Form> (287)
HCl

>  <CAS> (287)
145108-58-3

>  <URL> (287)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Bexarotene.cdx
csChFnd80/04221913372D

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 10  2  1  0  0  0  0
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 13  4  1  0  0  0  0
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 17 12  1  0  0  0  0
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 10 20  1  0  0  0  0
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 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> (288)
1215

>  <Formula> (288)
C24H28O2

>  <MolWeight> (288)
348.47792

>  <Cat> (288)
S2098

>  <Name> (288)
Bexarotene

>  <Synonyms> (288)
N/A

>  <Target> (288)
Retinoid Receptor

>  <Form> (288)
Free Base

>  <CAS> (288)
153559-49-0

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

$$$$
Gabexate mesylate.cdx
csChFnd80/04221913372D

 28 27  0  0  0  0  0  0  0  0999 V2000
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   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10 11  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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M  END
>  <Mol_ID> (289)
1217

>  <Formula> (289)
C17H27N3O7S

>  <MolWeight> (289)
417.47718

>  <Cat> (289)
S2101

>  <Name> (289)
Gabexate mesylate

>  <Synonyms> (289)
N/A

>  <Target> (289)
Proteasome

>  <Form> (289)
Mesylate

>  <CAS> (289)
56974-61-9

>  <URL> (289)
http://www.selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/04221913372D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
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 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
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 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (290)
1218

>  <Formula> (290)
C13H17NO3S

>  <MolWeight> (290)
267.34398

>  <Cat> (290)
S2102

>  <Name> (290)
Rasagiline mesylate

>  <Synonyms> (290)
N/A

>  <Target> (290)
MAO

>  <Form> (290)
Mesylate

>  <CAS> (290)
161735-79-1

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

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/04221913372D

 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
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    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  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
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 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> (291)
1220

>  <Formula> (291)
C31H45ClN2O5S

>  <MolWeight> (291)
593.2174

>  <Cat> (291)
S2114

>  <Name> (291)
Dronedarone HCl (Multaq)

>  <Synonyms> (291)
N/A

>  <Target> (291)
Potassium Channel,Sodium

>  <Form> (291)
HCl

>  <CAS> (291)
141625-93-6

>  <URL> (291)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Levosimendan.cdx
csChFnd80/04221913372D

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  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (292)
1225

>  <Formula> (292)
C14H12N6O

>  <MolWeight> (292)
280.28468

>  <Cat> (292)
S2446

>  <Name> (292)
Levosimendan

>  <Synonyms> (292)
N/A

>  <Target> (292)
Calcium Channel

>  <Form> (292)
Free Base

>  <CAS> (292)
141505-33-1

>  <URL> (292)
http://www.selleckchem.com/products/levosimendan.html

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/04221913372D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (293)
1233

>  <Formula> (293)
C19H19N3O6

>  <MolWeight> (293)
385.37066

>  <Cat> (293)
S2721

>  <Name> (293)
Nilvadipine (ARC029)

>  <Synonyms> (293)
N/A

>  <Target> (293)
Calcium Channel

>  <Form> (293)
Free Base

>  <CAS> (293)
75530-68-6

>  <URL> (293)
http://www.selleckchem.com/products/nilvadipine-arc029.html

$$$$
Pazopanib.cdx
csChFnd80/04221913372D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (294)
1237

>  <Formula> (294)
C21H23N7O2S

>  <MolWeight> (294)
437.51802

>  <Cat> (294)
S3012

>  <Name> (294)
Pazopanib

>  <Synonyms> (294)
N/A

>  <Target> (294)
VEGFR

>  <Form> (294)
Free Base

>  <CAS> (294)
444731-52-6

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

$$$$
aspirin.cdx
csChFnd80/04221913372D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (295)
1239

>  <Formula> (295)
C9H8O4

>  <MolWeight> (295)
180.15742

>  <Cat> (295)
S3017

>  <Name> (295)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (295)
N/A

>  <Target> (295)
COX

>  <Form> (295)
Free Base

>  <CAS> (295)
50-78-2

>  <URL> (295)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/04221913372D

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>  <Mol_ID> (296)
1244

>  <Formula> (296)
C18H14N4O5S

>  <MolWeight> (296)
398.39256

>  <Cat> (296)
S1576

>  <Name> (296)
Sulfasalazine (Azulfidine)

>  <Synonyms> (296)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (296)
COX,NF-¦ÊB

>  <Form> (296)
Free Base

>  <CAS> (296)
599-79-1

>  <URL> (296)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
BAY 11-7082.cdx
csChFnd80/04221913372D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (297)
1246

>  <Formula> (297)
C10H9NO2S

>  <MolWeight> (297)
207.24896

>  <Cat> (297)
S2913

>  <Name> (297)
BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (297)
N/A

>  <Target> (297)
I¦ÊB/IKK

>  <Form> (297)
Free Base

>  <CAS> (297)
19542-67-7

>  <URL> (297)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/04221913372D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (298)
1249

>  <Formula> (298)
C16H19BrN2OS

>  <MolWeight> (298)
367.30386

>  <Cat> (298)
S2929

>  <Name> (298)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (298)
N/A

>  <Target> (298)
p53

>  <Form> (298)
HBr

>  <CAS> (298)
63208-82-2

>  <URL> (298)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
aicar.cdx
csChFnd80/04221913372D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (299)
1260

>  <Formula> (299)
C9H14N4O5

>  <MolWeight> (299)
258.23126

>  <Cat> (299)
S1802

>  <Name> (299)
AICAR (Acadesine)

>  <Synonyms> (299)
AICAR, AICA-riboside

>  <Target> (299)
AMPK

>  <Form> (299)
Free Base

>  <CAS> (299)
2627-69-2

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

$$$$
PF-06405761.cdx
csChFnd80/04221913372D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (300)
1268

>  <Formula> (300)
C16H17N3O4S

>  <MolWeight> (300)
347.38888

>  <Cat> (300)
S1216

>  <Name> (300)
PFI-1(PF-6405761) 

>  <Synonyms> (300)
PF-06405761

>  <Target> (300)
Epigenetic Reader Domain

>  <Form> (300)
Free Base

>  <CAS> (300)
1403764-72-6

>  <URL> (300)
http://www.selleckchem.com/products/pfl-1.html

$$$$
Lithocholic acid.cdx
csChFnd80/04221913372D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2613    3.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (301)
1272

>  <Formula> (301)
C24H40O3

>  <MolWeight> (301)
376.5726

>  <Cat> (301)
S4003

>  <Name> (301)
Lithocholic acid

>  <Synonyms> (301)
N/A

>  <Target> (301)
FXR

>  <Form> (301)
Free Base

>  <CAS> (301)
434-13-9

>  <URL> (301)
http://www.selleckchem.com/products/lithocholic-acid.html

$$$$
SN-38.cdx
csChFnd80/04221913372D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (302)
1287

>  <Formula> (302)
C22H20N2O5

>  <MolWeight> (302)
392.4046

>  <Cat> (302)
S4908

>  <Name> (302)
SN-38

>  <Synonyms> (302)
N/A

>  <Target> (302)
Topoisomerase

>  <Form> (302)
Free Base

>  <CAS> (302)
86639-52-3

>  <URL> (302)
http://www.selleckchem.com/products/sn-38.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/04221913372D

 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
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  5  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (303)
1325

>  <Formula> (303)
C8H9N2NaO3S

>  <MolWeight> (303)
236.22343

>  <Cat> (303)
S4081

>  <Name> (303)
Sulfacetamide Sodium

>  <Synonyms> (303)
N/A

>  <Target> (303)
Autophagy

>  <Form> (303)
Sodium Salt

>  <CAS> (303)
127-56-0

>  <URL> (303)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/04221913372D

 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> (304)
1337

>  <Formula> (304)
C10H11NaO2

>  <MolWeight> (304)
186.18291

>  <Cat> (304)
S4125

>  <Name> (304)
Sodium Phenylbutyrate

>  <Synonyms> (304)
N/A

>  <Target> (304)
HDAC

>  <Form> (304)
Sodium Salt

>  <CAS> (304)
1716-12-7

>  <URL> (304)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
penfluridol.cdx
csChFnd80/04221913372D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2106    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    8.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    9.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8321    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387    4.8794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  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
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (305)
1374

>  <Formula> (305)
C28H27ClF5NO

>  <MolWeight> (305)
523.965096

>  <Cat> (305)
S4151

>  <Name> (305)
Penfluridol

>  <Synonyms> (305)
TLP-607

>  <Target> (305)
Dopamine Receptor

>  <Form> (305)
Free Base

>  <CAS> (305)
26864-56-2

>  <URL> (305)
http://www.selleckchem.com/products/penfluridol.html

$$$$
Bergapten.cdx
csChFnd80/04221913372D

 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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   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
    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (306)
1387

>  <Formula> (306)
C12H8O4

>  <MolWeight> (306)
216.18952

>  <Cat> (306)
S4239

>  <Name> (306)
Bergapten

>  <Synonyms> (306)
N/A

>  <Target> (306)
DNA/RNA Synthesis

>  <Form> (306)
Free Base

>  <CAS> (306)
484-20-8

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

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/04221913372D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0907    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    8.4702    6.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5511    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (307)
1397

>  <Formula> (307)
C26H30ClN3O6

>  <MolWeight> (307)
515.9859

>  <Cat> (307)
S4181

>  <Name> (307)
Nicardipine HCl

>  <Synonyms> (307)
N/A

>  <Target> (307)
Calcium Channel

>  <Form> (307)
Hydrochloride

>  <CAS> (307)
54527-84-3

>  <URL> (307)
http://www.selleckchem.com/products/nicardipine-hcl.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/04221913372D

 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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.0976    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
    7.2831    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065    1.4793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 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
  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
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (308)
1409

>  <Formula> (308)
C16H26ClNO4

>  <MolWeight> (308)
331.83494

>  <Cat> (308)
S4100

>  <Name> (308)
Esmolol HCl

>  <Synonyms> (308)
N/A

>  <Target> (308)
Adrenergic Receptor

>  <Form> (308)
Hydrochloride

>  <CAS> (308)
81161-17-3, 81147-92-4(free base)

>  <URL> (308)
http://www.selleckchem.com/products/esmolol-hcl.html

$$$$
Cysteamine HCl.cdx
csChFnd80/04221913372D

  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> (309)
1433

>  <Formula> (309)
C2H8ClNS

>  <MolWeight> (309)
113.60962

>  <Cat> (309)
S4206

>  <Name> (309)
Cysteamine HCl

>  <Synonyms> (309)
N/A

>  <Target> (309)
Others

>  <Form> (309)
Hydrochloride

>  <CAS> (309)
156-57-0

>  <URL> (309)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
mevastatin.cdx
csChFnd80/04221913372D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (310)
1440

>  <Formula> (310)
C23H34O5

>  <MolWeight> (310)
390.51306

>  <Cat> (310)
S4223

>  <Name> (310)
Mevastatin

>  <Synonyms> (310)
N/A

>  <Target> (310)
HMG-CoA Reductase

>  <Form> (310)
Free Base

>  <CAS> (310)
73573-88-3

>  <URL> (310)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Montelukast sodium.cdx
csChFnd80/04221913372D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.8842    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5215    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5215    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7340    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    7.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    8.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   10.5002    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 14  1  2  0  0  0  0
  2 20  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
 18  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  2  0  0  0  0
  4 16  1  0  0  0  0
  8  4  1  0  0  0  0
 35  4  2  0  0  0  0
 24  5  2  0  0  0  0
  6  7  1  0  0  0  0
 28  8  1  0  0  0  0
 36  8  1  0  0  0  0
 37  8  1  0  0  0  0
  9 18  1  0  0  0  0
 21  9  2  0  0  0  0
 30  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 27 11  1  0  0  0  0
 12 17  1  0  0  0  0
 20 12  1  0  0  0  0
 13 19  1  0  0  0  0
 17 13  1  6  0  0  0
 33 13  2  0  0  0  0
 29 14  1  0  0  0  0
 26 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 38 16  2  0  0  0  0
 23 17  1  0  0  0  0
 19 27  2  0  0  0  0
 22 23  1  0  0  0  0
 32 24  1  0  0  0  0
 24 31  1  0  0  0  0
 25 29  2  0  0  0  0
 31 26  2  0  0  0  0
 39 27  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  2  0  0  0  0
 35 40  1  0  0  0  0
 41 38  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <Mol_ID> (311)
1442

>  <Formula> (311)
C35H35ClNNaO3S

>  <MolWeight> (311)
608.16507

>  <Cat> (311)
S4211

>  <Name> (311)
Montelukast Sodium

>  <Synonyms> (311)
N/A

>  <Target> (311)
LTR

>  <Form> (311)
Sodium Salt

>  <CAS> (311)
151767-02-1

>  <URL> (311)
http://www.selleckchem.com/products/montelukast-sodium.html

$$$$
Latrepirdine.cdx
csChFnd80/04221913372D

 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> (312)
1460

>  <Formula> (312)
C21H27Cl2N3

>  <MolWeight> (312)
392.36518

>  <Cat> (312)
S1245

>  <Name> (312)
Latrepirdine 2HCl

>  <Synonyms> (312)
Dimebolin

>  <Target> (312)
GluR

>  <Form> (312)
Dihydrochloride

>  <CAS> (312)
97657-92-6

>  <URL> (312)
http://www.selleckchem.com/products/Dimebon.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/04221913372D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535    4.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (313)
1469

>  <Formula> (313)
C23H32Cl3N3O

>  <MolWeight> (313)
472.87868

>  <Cat> (313)
S4255

>  <Name> (313)
Quinacrine 2HCl

>  <Synonyms> (313)
N/A

>  <Target> (313)
Phospholipase (e.g. PLA)

>  <Form> (313)
Dihydrochloride

>  <CAS> (313)
25329

>  <URL> (313)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/04221913372D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (314)
1470

>  <Formula> (314)
C8H7NO2S

>  <MolWeight> (314)
181.21168

>  <Cat> (314)
S2930

>  <Name> (314)
Pifithrin-¦Ì

>  <Synonyms> (314)
NSC 303580, PFT¦Ì

>  <Target> (314)
p53

>  <Form> (314)
Free Base

>  <CAS> (314)
64984-31-2

>  <URL> (314)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
spironolactone.cdx
csChFnd80/04221913372D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 29 31  2  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (315)
1484

>  <Formula> (315)
C24H32O4S

>  <MolWeight> (315)
416.57348

>  <Cat> (315)
S4054

>  <Name> (315)
spironolactone

>  <Synonyms> (315)
N/A

>  <Target> (315)
Androgen Receptor

>  <Form> (315)
Free Base

>  <CAS> (315)
19000

>  <URL> (315)
http://www.selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/04221913372D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (316)
1485

>  <Formula> (316)
C15H12O7

>  <MolWeight> (316)
304.25158

>  <Cat> (316)
S2366

>  <Name> (316)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (316)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (316)
VEGFR

>  <Form> (316)
Free Base

>  <CAS> (316)
480-18-2

>  <URL> (316)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/04221913372D

 79 85  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (317)
1504

>  <Formula> (317)
C53H66N4O20

>  <MolWeight> (317)
1079.10594

>  <Cat> (317)
S4269

>  <Name> (317)
Vinorelbine Tartrate

>  <Synonyms> (317)
N/A

>  <Target> (317)
Microtubule Associated

>  <Form> (317)
Tartrate

>  <CAS> (317)
125317-39-7

>  <URL> (317)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (318)
1505

>  <Formula> (318)
C25H35ClN4O2S

>  <MolWeight> (318)
491.089

>  <Cat> (318)
S4900

>  <Name> (318)
Tenovin-6

>  <Synonyms> (318)
N/A

>  <Target> (318)
p53,Sirtuin

>  <Form> (318)
Free Base

>  <CAS> (318)
1011557-82-6

>  <URL> (318)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (319)
1508

>  <Formula> (319)
C46H58N4O14S

>  <MolWeight> (319)
923.03612

>  <Cat> (319)
S1241

>  <Name> (319)
Vincristine Sulfate

>  <Synonyms> (319)
Leurocristine

>  <Target> (319)
Microtubule Associ

>  <Form> (319)
Free Base

>  <CAS> (319)
2068-78-2

>  <URL> (319)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (320)
1527

>  <Formula> (320)
C13H22ClN3O

>  <MolWeight> (320)
271.78628

>  <Cat> (320)
S4294

>  <Name> (320)
Procainamide HCl

>  <Synonyms> (320)
N/A

>  <Target> (320)
Sodium Channel

>  <Form> (320)
Hydrochloride

>  <CAS> (320)
614-39-1

>  <URL> (320)
http://www.selleckchem.com/products/procainamide-hcl.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (321)
1530

>  <Formula> (321)
C17H17ClF6N2O

>  <MolWeight> (321)
414.7730992

>  <Cat> (321)
S4420

>  <Name> (321)
Mefloquine HCl

>  <Synonyms> (321)
N/A

>  <Target> (321)
Antifection

>  <Form> (321)
Hydrochloride

>  <CAS> (321)
51773-92-3

>  <URL> (321)
http://www.selleckchem.com/products/mefloquine-hcl.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (322)
1531

>  <Formula> (322)
C64H110N6O16

>  <MolWeight> (322)
1219.5888

>  <Cat> (322)
S2199

>  <Name> (322)
Aliskiren Hemifumarate

>  <Synonyms> (322)
N/A

>  <Target> (322)
RAAS

>  <Form> (322)
fumarate salt

>  <CAS> (322)
173334-58-2

>  <URL> (322)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (323)
1540

>  <Formula> (323)
C44H69NO12

>  <MolWeight> (323)
804.01816

>  <Cat> (323)
S5003

>  <Name> (323)
Tacrolimus (FK506)

>  <Synonyms> (323)
FR900506

>  <Target> (323)
mTOR

>  <Form> (323)
Free Base

>  <CAS> (323)
104987-11-3

>  <URL> (323)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (324)
1542

>  <Formula> (324)
C17H18N6

>  <MolWeight> (324)
306.36502

>  <Cat> (324)
S1378

>  <Name> (324)
Ruxolitinib (INCB018424)

>  <Synonyms> (324)
N/A

>  <Target> (324)
JAK

>  <Form> (324)
Free Base

>  <CAS> (324)
941678-49-5

>  <URL> (324)
http://www.selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (325)
1543

>  <Formula> (325)
C56H87NO16

>  <MolWeight> (325)
1030.28708

>  <Cat> (325)
S1044

>  <Name> (325)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (325)
N/A

>  <Target> (325)
mTOR

>  <Form> (325)
Free Base

>  <CAS> (325)
162635-04-3

>  <URL> (325)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (326)
1552

>  <Formula> (326)
C18H29ClN2O

>  <MolWeight> (326)
324.88866

>  <Cat> (326)
S4061

>  <Name> (326)
Levobupivacaine HCl

>  <Synonyms> (326)
N/A

>  <Target> (326)
Sodium Channel

>  <Form> (326)
Hydrochloride

>  <CAS> (326)
27262-48-2

>  <URL> (326)
http://www.selleckchem.com/products/lvobupivacaine-hcl.html

$$$$
PF-2341066.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (327)
1556

>  <Formula> (327)
C21H22Cl2FN5O

>  <MolWeight> (327)
450.3366832

>  <Cat> (327)
S1068

>  <Name> (327)
Crizotinib (PF-02341066)

>  <Synonyms> (327)
N/A 

>  <Target> (327)
c-Met, ALK

>  <Form> (327)
Free Base

>  <CAS> (327)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (327)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
S4002.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (328)
1559

>  <Formula> (328)
C16H20F6N5O6P

>  <MolWeight> (328)
523.3240802

>  <Cat> (328)
S4002

>  <Name> (328)
Sitagliptin phosphate monohydrate

>  <Synonyms> (328)
MK-0431

>  <Target> (328)
DPP-4

>  <Form> (328)
phosphate &monohydrate

>  <CAS> (328)
654671-77-9

>  <URL> (328)
http://www.selleckchem.com/products/Sitagliptin.html

$$$$
S4059.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (329)
1561

>  <Formula> (329)
C5FeN6Na2O

>  <MolWeight> (329)
261.91764

>  <Cat> (329)
S4059

>  <Name> (329)
Sodium Nitroprusside

>  <Synonyms> (329)
N/A

>  <Target> (329)
Others

>  <Form> (329)
Fe complex

>  <CAS> (329)
14402-89-2

>  <URL> (329)
http://www.selleckchem.com/products/sodium-nitroprusside.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (330)
1565

>  <Formula> (330)
C21H28Cl2N6O2

>  <MolWeight> (330)
467.39202

>  <Cat> (330)
S1096

>  <Name> (330)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (330)
N/A

>  <Target> (330)
HDAC

>  <Form> (330)
Dihydrochloride

>  <CAS> (330)
875320-31-3

>  <URL> (330)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
S1263.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (331)
1568

>  <Formula> (331)
C22H18Cl2N8

>  <MolWeight> (331)
465.33792

>  <Cat> (331)
S1263

>  <Name> (331)
CHIR-99021 (CT99021)

>  <Synonyms> (331)
N/A

>  <Target> (331)
GSK-3

>  <Form> (331)
Free Base

>  <CAS> (331)
252917-06-9

>  <URL> (331)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (332)
1569

>  <Formula> (332)
C21H20ClNO5

>  <MolWeight> (332)
401.8402

>  <Cat> (332)
S1230

>  <Name> (332)
Flavopiridol (Alvocidib)

>  <Synonyms> (332)
NSC 649890 HCl,HMR-1275

>  <Target> (332)
CDK

>  <Form> (332)
Free Base

>  <CAS> (332)
146426-40-6

>  <URL> (332)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04221913372D

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  7 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
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 29 30  2  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (333)
1570

>  <Formula> (333)
C32H37NO8

>  <MolWeight> (333)
563.63808

>  <Cat> (333)
S1238

>  <Name> (333)
Tamoxifen

>  <Synonyms> (333)
10540-29-1

>  <Target> (333)
Estrogen/progestogen Receptor

>  <Form> (333)
Free Base

>  <CAS> (333)
ICI 46474

>  <URL> (333)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/04221913372D

 67 74  0  0  0  0  0  0  0  0999 V2000
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 13 27  1  0  0  0  0
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 49 31  1  6  0  0  0
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 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
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 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
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 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
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M  END
>  <Mol_ID> (334)
1571

>  <Formula> (334)
C46H60N4O13S

>  <MolWeight> (334)
909.0526

>  <Cat> (334)
S4505

>  <Name> (334)
Vinblastine sulfate

>  <Synonyms> (334)
NSC49842

>  <Target> (334)
Microtubule Associated

>  <Form> (334)
Free Base

>  <CAS> (334)
143-67-9

>  <URL> (334)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/04221913372D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (335)
1572

>  <Formula> (335)
C4H6N4O3S2

>  <MolWeight> (335)
222.24544

>  <Cat> (335)
S4506

>  <Name> (335)
Acetazolamide

>  <Synonyms> (335)
Diamox

>  <Target> (335)
Carbonic Anhydrase

>  <Form> (335)
Free Base

>  <CAS> (335)
59-66-5

>  <URL> (335)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
Aceglutamide.cdx
csChFnd80/04221913372D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  6 10  1  0  0  0  0
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  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (336)
1595

>  <Formula> (336)
C7H12N2O4

>  <MolWeight> (336)
188.18118

>  <Cat> (336)
S4512

>  <Name> (336)
Aceglutamide

>  <Synonyms> (336)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (336)
Others

>  <Form> (336)
Free Base

>  <CAS> (336)
2490-97-3

>  <URL> (336)
http://www.selleckchem.com/products/aceglutamide.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/04221913372D

 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
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    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
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    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    0.0000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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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
  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> (337)
1603

>  <Formula> (337)
C14H24Cl2N2O3

>  <MolWeight> (337)
339.25796

>  <Cat> (337)
S4543

>  <Name> (337)
Trimetazidine dihydrochloride

>  <Synonyms> (337)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (337)
Others

>  <Form> (337)
Dihydrochloride

>  <CAS> (337)
13171-25-0

>  <URL> (337)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/04221913372D

 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> (338)
1604

>  <Formula> (338)
C16H14F2N3NaO4S

>  <MolWeight> (338)
405.3516364

>  <Cat> (338)
S4538

>  <Name> (338)
Pantoprazole sodium

>  <Synonyms> (338)
SKF96022 sodium, BY-1023 sodium

>  <Target> (338)
Proton Pump

>  <Form> (338)
Free Base

>  <CAS> (338)
138786-67-1

>  <URL> (338)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/04221913372D

 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> (339)
1605

>  <Formula> (339)
C7H6O3

>  <MolWeight> (339)
138.12074

>  <Cat> (339)
S4539

>  <Name> (339)
Salicylic acid

>  <Synonyms> (339)
2-Hydroxybenzoic acid

>  <Target> (339)
COX

>  <Form> (339)
Free Base

>  <CAS> (339)
69-72-7

>  <URL> (339)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
Xylitol.cdx
csChFnd80/04221913372D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (340)
1621

>  <Formula> (340)
C5H12O5

>  <MolWeight> (340)
152.14578

>  <Cat> (340)
S4546

>  <Name> (340)
Xylitol

>  <Synonyms> (340)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (340)
Others

>  <Form> (340)
Free Base

>  <CAS> (340)
87-99-0

>  <URL> (340)
http://www.selleckchem.com/products/xylitol.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/04221913372D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (341)
1626

>  <Formula> (341)
C9H6N2O3

>  <MolWeight> (341)
190.15554

>  <Cat> (341)
S4591

>  <Name> (341)
Nitroxoline

>  <Synonyms> (341)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (341)
Topoisomerase

>  <Form> (341)
Free Base

>  <CAS> (341)
4008-48-4

>  <URL> (341)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/04221913372D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (342)
1633

>  <Formula> (342)
C13H12N2O3S

>  <MolWeight> (342)
276.31098

>  <Cat> (342)
S4576

>  <Name> (342)
Sulfabenzamide

>  <Synonyms> (342)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (342)
Antifection

>  <Form> (342)
Free Base

>  <CAS> (342)
127-71-9

>  <URL> (342)
http://www.selleckchem.com/products/sulfabenzamide.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/04221913372D

 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> (343)
1640

>  <Formula> (343)
C8H7ClN2O2S

>  <MolWeight> (343)
230.67138

>  <Cat> (343)
S4630

>  <Name> (343)
Diazoxide

>  <Synonyms> (343)
Sch-6783, SRG-95213, Proglycem

>  <Target> (343)
Potassium Channel

>  <Form> (343)
Free Base

>  <CAS> (343)
364-98-7

>  <URL> (343)
http://www.selleckchem.com/products/diazoxide.html

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/04221913372D

 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> (344)
1655

>  <Formula> (344)
C6H9NO6

>  <MolWeight> (344)
191.13876

>  <Cat> (344)
S4633

>  <Name> (344)
Isosorbide Mononitrate

>  <Synonyms> (344)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (344)
Others

>  <Form> (344)
Free Base

>  <CAS> (344)
16051-77-7

>  <URL> (344)
http://www.selleckchem.com/products/isosorbide-mononitrate.html

$$$$
Triclosan.cdx
csChFnd80/04221913372D

 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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    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (345)
1667

>  <Formula> (345)
C12H7Cl3O2

>  <MolWeight> (345)
289.54178

>  <Cat> (345)
S4541

>  <Name> (345)
Triclosan

>  <Synonyms> (345)
Irgasan, Cloxifenolum

>  <Target> (345)
Antifection

>  <Form> (345)
Free Base

>  <CAS> (345)
3380-34-5

>  <URL> (345)
http://www.selleckchem.com/products/triclosan.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/04221913372D

 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
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (346)
1691

>  <Formula> (346)
C9H5ClINO

>  <MolWeight> (346)
305.49957

>  <Cat> (346)
S4601

>  <Name> (346)
Clioquinol

>  <Synonyms> (346)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (346)
Antifection

>  <Form> (346)
Free Base

>  <CAS> (346)
130-26-7

>  <URL> (346)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/04221913372D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.8221    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> (347)
1692

>  <Formula> (347)
C14H9ClF3NO2

>  <MolWeight> (347)
315.6749696

>  <Cat> (347)
S4685

>  <Name> (347)
Efavirenz

>  <Synonyms> (347)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (347)
Reverse Transcriptase

>  <Form> (347)
Free Base

>  <CAS> (347)
154598-52-4

>  <URL> (347)
http://www.selleckchem.com/products/efavirenz.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/04221913372D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    4.1993    0.0000 O   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
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (348)
1735

>  <Formula> (348)
C14H12O4

>  <MolWeight> (348)
244.24268

>  <Cat> (348)
S4739

>  <Name> (348)
Oxyresveratrol

>  <Synonyms> (348)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (348)
Others

>  <Form> (348)
Free Base

>  <CAS> (348)
29700-22-9

>  <URL> (348)
http://www.selleckchem.com/products/oxyresveratrol.html

$$$$
S4743 Wogonin.cdx
csChFnd80/04221913372D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (349)
1740

>  <Formula> (349)
C16H12O5

>  <MolWeight> (349)
284.26348

>  <Cat> (349)
S4743

>  <Name> (349)
Wogonin

>  <Synonyms> (349)
Vogonin

>  <Target> (349)
CDK

>  <Form> (349)
Free Base

>  <CAS> (349)
632-85-9

>  <URL> (349)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/04221913372D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (350)
1741

>  <Formula> (350)
C8H11N2NaO4S

>  <MolWeight> (350)
254.23871

>  <Cat> (350)
S4750

>  <Name> (350)
Sulfacetamide Sodium salt hydrate

>  <Synonyms> (350)
N/A

>  <Target> (350)
Autophagy

>  <Form> (350)
sodium salt hyd

>  <CAS> (350)
6209-17-2

>  <URL> (350)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4749 Citalopram HBr.cdx
csChFnd80/04221913372D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.1812    5.1159    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (351)
1742

>  <Formula> (351)
C20H22BrFN2O

>  <MolWeight> (351)
405.3038832

>  <Cat> (351)
S4749

>  <Name> (351)
Citalopram HBr

>  <Synonyms> (351)
Nitalapram HBr, Prepram HBr, Bonitrile HBr, Lu 10-171 HBr

>  <Target> (351)
5-HT Receptor

>  <Form> (351)
hydrobromide

>  <CAS> (351)
59729-32-7

>  <URL> (351)
http://www.selleckchem.com/products/citalopram-hbr.html

$$$$
Stavudine.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (352)
1751

>  <Formula> (352)
C10H12N2O4

>  <MolWeight> (352)
224.21328

>  <Cat> (352)
S1398

>  <Name> (352)
Stavudine

>  <Synonyms> (352)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (352)
Reverse Transcriptase

>  <Form> (352)
free base

>  <CAS> (352)
3056-17-5

>  <URL> (352)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/04221913372D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (353)
1752

>  <Formula> (353)
C30H31F3N8O

>  <MolWeight> (353)
576.6153496

>  <Cat> (353)
S1369

>  <Name> (353)
Bafetinib (INNO-406)

>  <Synonyms> (353)
NS-187

>  <Target> (353)
Abl,Lyn

>  <Form> (353)
Free Base

>  <CAS> (353)
859212-16-1

>  <URL> (353)
http://www.selleckchem.com/products/Bafetinib.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/04221913372D

 47 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (354)
1755

>  <Formula> (354)
C37H42Cl2N2O6

>  <MolWeight> (354)
681.64518

>  <Cat> (354)
S3609

>  <Name> (354)
Berbamine (dihydrochloride)

>  <Synonyms> (354)
N/A

>  <Target> (354)
NF-¦ÊB,bcr/abl

>  <Form> (354)
dihydrochloride

>  <CAS> (354)
6078-17-7

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

$$$$
S3606 Fangchinoline.cdx
csChFnd80/04221913372D

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    2.4627   10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   12.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    4.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    6.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    4.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    7.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   12.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    4.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    8.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764   10.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   11.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   12.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066   10.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    7.9086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9050   12.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    2.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0330   10.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2414   10.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5568    7.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    4.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646    5.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  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
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  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
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 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
 24 30  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 31  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  1  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 38  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  2  0  0  0  0
 39 45  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
>  <Mol_ID> (355)
1759

>  <Formula> (355)
C37H40N2O6

>  <MolWeight> (355)
608.7233

>  <Cat> (355)
S3606

>  <Name> (355)
Fangchinoline

>  <Synonyms> (355)
N/A

>  <Target> (355)
HIV-1

>  <Form> (355)
free base

>  <CAS> (355)
33889-68-8

>  <URL> (355)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/04221913372D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (356)
1764

>  <Formula> (356)
C19H22ClN

>  <MolWeight> (356)
299.83768

>  <Cat> (356)
S3698

>  <Name> (356)
Nortriptyline hydrochloride

>  <Synonyms> (356)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (356)
Kv channels

>  <Form> (356)
hydrochloride

>  <CAS> (356)
894-71-3

>  <URL> (356)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/04221913372D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (357)
1796

>  <Formula> (357)
C3H5NO4

>  <MolWeight> (357)
119.0761

>  <Cat> (357)
S3652

>  <Name> (357)
3-Nitropropionic acid

>  <Synonyms> (357)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (357)
mitochondrial respiratory Complex II succin

>  <Form> (357)
free base

>  <CAS> (357)
504-88-1

>  <URL> (357)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/04221913372D

 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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (358)
1829

>  <Formula> (358)
C23H31FO6

>  <MolWeight> (358)
422.4870432

>  <Cat> (358)
S3659

>  <Name> (358)
Fludrocortisone acetate

>  <Synonyms> (358)
9¦Á-fluorocortisol acetate

>  <Target> (358)
others

>  <Form> (358)
free base

>  <CAS> (358)
514-36-3

>  <URL> (358)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/04221913372D

 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> (359)
1837

>  <Formula> (359)
C7H22Cl3N3

>  <MolWeight> (359)
254.62868

>  <Cat> (359)
S3653

>  <Name> (359)
Spermidine trihydrochloride

>  <Synonyms> (359)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (359)
NMDAR,Autophagy

>  <Form> (359)
trihydrochloride

>  <CAS> (359)
334-50-9

>  <URL> (359)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/04221913372D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (360)
1860

>  <Formula> (360)
C6H14ClNO5

>  <MolWeight> (360)
215.63206

>  <Cat> (360)
S3694

>  <Name> (360)
Glucosamine hydrochloride

>  <Synonyms> (360)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (360)
Others

>  <Form> (360)
hydrochloride

>  <CAS> (360)
66-84-2

>  <URL> (360)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
Rotenone.cdx
csChFnd80/04221913372D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0762    9.8486    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  3  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
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 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (361)
1869

>  <Formula> (361)
C23H22O6

>  <MolWeight> (361)
394.41718

>  <Cat> (361)
S2348

>  <Name> (361)
Rotenone (Barbasco)

>  <Synonyms> (361)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (361)
Antifection

>  <Form> (361)
free base

>  <CAS> (361)
83-79-4

>  <URL> (361)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
Colchicine.cdx
csChFnd80/04221913372D

 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
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    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
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    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
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   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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 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> (362)
1874

>  <Formula> (362)
C22H25NO6

>  <MolWeight> (362)
399.437

>  <Cat> (362)
S2284

>  <Name> (362)
Colchicine

>  <Synonyms> (362)
Colchineos, Colchisol, Colcin

>  <Target> (362)
Microtubule Associated inhibitor 

>  <Form> (362)
free base

>  <CAS> (362)
64-86-8

>  <URL> (362)
http://www.selleckchem.com/products/colchicine.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/04221913372D

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 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
   13.3368    0.7000    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
   15.7617    0.7000    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
   14.5492    2.8000    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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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1  2  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 16 21  2  0  0  0  0
 13 22  2  0  0  0  0
 19 23  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (363)
1884

>  <Formula> (363)
C19H16O4

>  <MolWeight> (363)
308.32794

>  <Cat> (363)
S3938

>  <Name> (363)
Bisdemethoxycurcumin

>  <Synonyms> (363)
N/A

>  <Target> (363)
Others

>  <Form> (363)
free base

>  <CAS> (363)
33171-05-0

>  <URL> (363)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/04221913372D

 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
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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> (364)
1887

>  <Formula> (364)
C15H12O4

>  <MolWeight> (364)
256.25338

>  <Cat> (364)
S3941

>  <Name> (364)
Pinocembrin

>  <Synonyms> (364)
Pinocembrin

>  <Target> (364)
Antifection

>  <Form> (364)
free base

>  <CAS> (364)
480-39-7

>  <URL> (364)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/04221913372D

 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
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    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (365)
1891

>  <Formula> (365)
C18H22O4

>  <MolWeight> (365)
302.36488

>  <Cat> (365)
S3984

>  <Name> (365)
Nordihydroguaiaretic acid

>  <Synonyms> (365)
N/A

>  <Target> (365)
lipoxygenase

>  <Form> (365)
free base

>  <CAS> (365)
500-38-9

>  <URL> (365)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/04221913372D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    5.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    6.4541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8430    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   11.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (366)
1904

>  <Formula> (366)
C24H32O6

>  <MolWeight> (366)
416.50728

>  <Cat> (366)
S3822

>  <Name> (366)
Schisandrin A

>  <Synonyms> (366)
Deoxyschizandrin, Wuweizisu A

>  <Target> (366)
AdipoR2

>  <Form> (366)
free base

>  <CAS> (366)
61281-38-7

>  <URL> (366)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/04221913372D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    4.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    7.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    5.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    7.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    8.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.0292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8290    2.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    5.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    6.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8569    8.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802    3.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6402    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   10.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    9.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   11.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  1  0  0  0
 16 25  1  6  0  0  0
 16 20  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (367)
1905

>  <Formula> (367)
C24H32O7

>  <MolWeight> (367)
432.50668

>  <Cat> (367)
S3823

>  <Name> (367)
Schizandrol A

>  <Synonyms> (367)
N/A

>  <Target> (367)
Others

>  <Form> (367)
free base

>  <CAS> (367)
7432-28-2

>  <URL> (367)
http://www.selleckchem.com/products/schizandrol-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/04221913372D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (368)
1906

>  <Formula> (368)
C21H20O11

>  <MolWeight> (368)
448.3769

>  <Cat> (368)
S3824

>  <Name> (368)
Quercitrin

>  <Synonyms> (368)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (368)
Others

>  <Form> (368)
free base

>  <CAS> (368)
522-12-3

>  <URL> (368)
http://www.selleckchem.com/products/quercitrin.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/04221913372D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    0.7319    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
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (369)
1911

>  <Formula> (369)
C15H20O2

>  <MolWeight> (369)
232.3181

>  <Cat> (369)
S3829

>  <Name> (369)
Isoalantolactone

>  <Synonyms> (369)
N/A

>  <Target> (369)
Others

>  <CAS> (369)
470-17-7

>  <URL> (369)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3835 Loganin.cdx
csChFnd80/04221913372D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (370)
1914

>  <Formula> (370)
C17H26O10

>  <MolWeight> (370)
390.38234

>  <Cat> (370)
S3835

>  <Name> (370)
Loganin

>  <Synonyms> (370)
Loganoside

>  <Target> (370)
AChE,BACE1,BChE

>  <Form> (370)
free base

>  <CAS> (370)
18524-94-2

>  <URL> (370)
http://www.selleckchem.com/products/loganin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/04221913372D

 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
    4.2000    4.8497    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
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  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> (371)
1932

>  <Formula> (371)
C19H24ClNO4

>  <MolWeight> (371)
365.85116

>  <Cat> (371)
S3758

>  <Name> (371)
Sinomenine hydrochloride

>  <Synonyms> (371)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (371)
Immunology & Inflammation

>  <Form> (371)
hydrochloride

>  <CAS> (371)
6080-33-7

>  <URL> (371)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/04221913372D

 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
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    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> (372)
1954

>  <Formula> (372)
C18H16O7

>  <MolWeight> (372)
344.31544

>  <Cat> (372)
S3846

>  <Name> (372)
Eupatilin

>  <Synonyms> (372)
NSC 122413

>  <Target> (372)
Others

>  <Form> (372)
free base

>  <CAS> (372)
22368-21-4

>  <URL> (372)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3890 Leonurine.cdx
csChFnd80/04221913372D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3471    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    4.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1347    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (373)
1969

>  <Formula> (373)
C14H21N3O5

>  <MolWeight> (373)
311.33364

>  <Cat> (373)
S3890

>  <Name> (373)
Leonurine

>  <Synonyms> (373)
N/A

>  <Target> (373)
Others

>  <Form> (373)
free base

>  <CAS> (373)
24697-74-3

>  <URL> (373)
http://www.selleckchem.com/products/leonurine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/04221913372D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (374)
1979

>  <Formula> (374)
C16H18ClNO4

>  <MolWeight> (374)
323.77142

>  <Cat> (374)
S3800

>  <Name> (374)
Lycorine hydrochloride

>  <Synonyms> (374)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (374)
HCV proteases

>  <Form> (374)
hydrochloride

>  <CAS> (374)
2188-68-3

>  <URL> (374)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (375)
2006

>  <Formula> (375)
C22H18O10

>  <MolWeight> (375)
442.37232

>  <Cat> (375)
S3925

>  <Name> (375)
(-)-Epicatechin gallate

>  <Synonyms> (375)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (375)
Others

>  <Form> (375)
free base

>  <CAS> (375)
1257-08-5

>  <URL> (375)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (376)
2020

>  <Formula> (376)
C15H14O7

>  <MolWeight> (376)
306.26746

>  <Cat> (376)
S3922

>  <Name> (376)
(-)-epigallocatechin

>  <Synonyms> (376)
N/A

>  <Target> (376)
Others

>  <Form> (376)
free base

>  <CAS> (376)
970-74-1

>  <URL> (376)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/04221913372D

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 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (377)
2022

>  <Formula> (377)
C54H92O23

>  <MolWeight> (377)
1109.29448

>  <Cat> (377)
S3924

>  <Name> (377)
Ginsenoside Rb1

>  <Synonyms> (377)
Gypenoside ¢ó

>  <Target> (377)
Others

>  <Form> (377)
free base

>  <CAS> (377)
41753-43-9

>  <URL> (377)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/04221913372D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (378)
2030

>  <Formula> (378)
C8H8O4

>  <MolWeight> (378)
168.14672

>  <Cat> (378)
S3869

>  <Name> (378)
Methyl protocatechuate

>  <Synonyms> (378)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (378)
Others

>  <Form> (378)
free base

>  <CAS> (378)
2150-43-8

>  <URL> (378)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/04221913372D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (379)
2044

>  <Formula> (379)
C21H24O6

>  <MolWeight> (379)
372.41166

>  <Cat> (379)
S3897

>  <Name> (379)
(-)-Arctigenin

>  <Synonyms> (379)
N/A

>  <Target> (379)
Others

>  <Form> (379)
free base

>  <CAS> (379)
7770-78-7

>  <URL> (379)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/04221913372D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (380)
2065

>  <Formula> (380)
C8H7NS

>  <MolWeight> (380)
149.21288

>  <Cat> (380)
S4783

>  <Name> (380)
Benzyl isothiocyanate

>  <Synonyms> (380)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (380)
Others

>  <Form> (380)
free base

>  <CAS> (380)
622-78-6

>  <URL> (380)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S3879 kaempferide.cdx
csChFnd80/04221913372D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (381)
2131

>  <Formula> (381)
C16H12O6

>  <MolWeight> (381)
300.26288

>  <Cat> (381)
S3879

>  <Name> (381)
kaempferide

>  <Synonyms> (381)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (381)
Others

>  <Form> (381)
free base

>  <CAS> (381)
491-54-3
491-54-3

>  <URL> (381)
http://selleckchem.com/products/kaempferide.html

$$$$
S4978 Azathramycin.cdx
csChFnd80/04221913372D

 53 55  0  0  0  0  0  0  0  0999 V2000
    9.6836    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0240    6.3529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5980    6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    9.8686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8110    5.6539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8966    7.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    8.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0240    7.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5980    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4706    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4706    2.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1096    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2370    9.8686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5980   10.5677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    4.2557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4706    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    9.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    3.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2576    1.3980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0913   12.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370    5.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    2.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1096    9.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   11.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3226    7.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    5.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   10.5677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0240   10.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   10.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966    6.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6145   10.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   12.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    9.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275    1.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   10.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    4.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913   11.8013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8110    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4574    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622   10.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    7.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5151    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3226    6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   12.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   11.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6277   12.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27  3  2  0  0  0  0
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 37  4  1  0  0  0  0
 14  4  1  0  0  0  0
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 12  6  1  0  0  0  0
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 13  7  1  0  0  0  0
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 19  9  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  1  0  0  0
 41 11  1  0  0  0  0
 20 11  1  0  0  0  0
 12 26  1  6  0  0  0
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 29 13  1  0  0  0  0
 13 32  1  1  0  0  0
 42 13  1  0  0  0  0
 14 25  1  0  0  0  0
 14 34  1  1  0  0  0
 15 22  1  1  0  0  0
 16 15  1  0  0  0  0
 18 15  1  0  0  0  0
 28 17  1  0  0  0  0
 23 18  1  0  0  0  0
 19 43  1  6  0  0  0
 20 23  1  0  0  0  0
 20 36  1  1  0  0  0
 21 33  1  0  0  0  0
 25 21  1  0  0  0  0
 23 44  1  6  0  0  0
 24 28  1  0  0  0  0
 25 47  1  1  0  0  0
 45 26  1  0  0  0  0
 46 26  1  0  0  0  0
 28 48  1  6  0  0  0
 39 29  1  0  0  0  0
 33 39  1  0  0  0  0
 49 35  1  0  0  0  0
 39 50  1  6  0  0  0
 51 43  1  0  0  0  0
M  END
>  <Mol_ID> (382)
2132

>  <Formula> (382)
C37H70N2O12

>  <MolWeight> (382)
734.9579

>  <Cat> (382)
S4978

>  <Name> (382)
Azathramycin

>  <Synonyms> (382)
Azaerythromycin A, Azaerythromycin

>  <Target> (382)
Anti-infection

>  <CAS> (382)
76801-85-9

>  <URL> (382)
http://selleckchem.com/products/azathramycin.html

$$$$
S4990 TBHQ.cdx
csChFnd80/04221913372D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (383)
2142

>  <Formula> (383)
C10H14O2

>  <MolWeight> (383)
166.21696

>  <Cat> (383)
S4990

>  <Name> (383)
TBHQ

>  <Synonyms> (383)
Tert-butylhydroquinone

>  <Target> (383)
Nrf2

>  <Form> (383)
free base

>  <CAS> (383)
1948-33-0

>  <URL> (383)
http://selleckchem.com/products/tbhq.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/04221913372D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (384)
2174

>  <Formula> (384)
C18H16O7

>  <MolWeight> (384)
344.31544

>  <Cat> (384)
S4953

>  <Name> (384)
Usnic acid

>  <Synonyms> (384)
Usniacin

>  <Target> (384)
Others

>  <Form> (384)
free base

>  <CAS> (384)
125-46-2

>  <URL> (384)
http://selleckchem.com/products/usnic-acid.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/04221913372D

 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> (385)
2222

>  <Formula> (385)
C18H27NO3

>  <MolWeight> (385)
305.41188

>  <Cat> (385)
S1990

>  <Name> (385)
Capsaicin

>  <Synonyms> (385)
Qutenza, Vanilloid

>  <Target> (385)
Others

>  <CAS> (385)
404-86-4

>  <URL> (385)
http://www.selleckchem.com/products/Capsaicin(Qutenza).html

$$$$
Sodium valproate.cdx
csChFnd80/04221913372D

 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> (386)
2229

>  <Formula> (386)
C8H15NaO2

>  <MolWeight> (386)
166.19327

>  <Cat> (386)
S1168

>  <Name> (386)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (386)
N/A 

>  <Target> (386)
GABA Receptor, HDAC

>  <CAS> (386)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (386)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/04221913372D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.1148    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    5.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    5.6707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    7.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    7.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    7.5316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    8.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    9.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    9.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    7.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    7.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    6.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    8.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536   10.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   10.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    9.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    8.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7283    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5283    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
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (387)
2246

>  <Formula> (387)
C19H19ClN6O4S3

>  <MolWeight> (387)
527.03996

>  <Cat> (387)
S1154

>  <Name> (387)
SNS-314 Mesylate

>  <Synonyms> (387)
N/A

>  <Target> (387)
Aurora Kinase

>  <Form> (387)
Mesylate

>  <CAS> (387)
1146618-41-8

>  <URL> (387)
http://www.selleckchem.com/products/SNS-314.html

$$$$
Propranolol HCl.cdx
csChFnd80/04221913372D

 20 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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  3  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
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (388)
2248

>  <Formula> (388)
C16H22ClNO2

>  <MolWeight> (388)
295.80438

>  <Cat> (388)
S4076

>  <Name> (388)
Propranolol HCl

>  <Synonyms> (388)
N/A

>  <Target> (388)
Adrenergic Receptor

>  <Form> (388)
Hydrochloride

>  <CAS> (388)
318-98-9

>  <URL> (388)
http://www.selleckchem.com/products/propranolol-hcl.html

$$$$
untitled.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (389)
2254

>  <Formula> (389)
C22H24BrFN4O2

>  <MolWeight> (389)
475.3539632

>  <Cat> (389)
S1046

>  <Name> (389)
Vandetanib (ZD6474)

>  <Synonyms> (389)
N/A

>  <Target> (389)
VEGFR

>  <Form> (389)
Free Base

>  <CAS> (389)
443913-73-3

>  <URL> (389)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
NU7026.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (390)
2263

>  <Formula> (390)
C17H15NO3

>  <MolWeight> (390)
281.3059

>  <Cat> (390)
S2893

>  <Name> (390)
NU7026

>  <Synonyms> (390)
N/A

>  <Target> (390)
DNA-PK

>  <Form> (390)
Free Base

>  <CAS> (390)
154447-35-5

>  <URL> (390)
http://www.selleckchem.com/products/nu7026.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (391)
2267

>  <Formula> (391)
C19H22ClN5O4

>  <MolWeight> (391)
419.86208

>  <Cat> (391)
S1424

>  <Name> (391)
Prazosin HCl

>  <Synonyms> (391)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (391)
Others

>  <Form> (391)
Hydrochloride

>  <CAS> (391)
19237-84-4

>  <URL> (391)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/04221913372D

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>  <Mol_ID> (392)
2278

>  <Formula> (392)
C11H6F3NO2S

>  <MolWeight> (392)
273.2310496

>  <Cat> (392)
S8005

>  <Name> (392)
SMI-4a

>  <Synonyms> (392)
N/A

>  <Target> (392)
Pim

>  <Form> (392)
Free Base

>  <CAS> (392)
438190-29-5

>  <URL> (392)
http://www.selleckchem.com/products/smi-4a.html

$$$$
ACY-1215.cdx
csChFnd80/04221913372D

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4311-88-0

>  <URL> (397)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (398)
2312

>  <Formula> (398)
C25H32N4O7S

>  <MolWeight> (398)
532.60918

>  <Cat> (398)
S7049

>  <Name> (398)
Oprozomib (ONX 0912)

>  <Synonyms> (398)
N/A

>  <Target> (398)
Proteasome

>  <Form> (398)
Free Base

>  <CAS> (398)
935888-69-0

>  <URL> (398)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
(+)-JQ1.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (399)
2315

>  <Formula> (399)
C23H25ClN4O2S

>  <MolWeight> (399)
456.9882

>  <Cat> (399)
S7110

>  <Name> (399)
(+)-JQ1

>  <Synonyms> (399)
N/A

>  <Target> (399)
BET

>  <Form> (399)
Free Base

>  <CAS> (399)
1268524-70-4

>  <URL> (399)
http://www.selleckchem.com/products/jq1.html

$$$$
Butein.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (400)
2323

>  <Formula> (400)
C15H12O5

>  <MolWeight> (400)
272.25278

>  <Cat> (400)
S8036

>  <Name> (400)
Butein

>  <Synonyms> (400)
N/A

>  <Target> (400)
EGFR

>  <Form> (400)
Free Base

>  <CAS> (400)
487-52-5

>  <URL> (400)
https://www.selleckchem.com/products/butein.html

$$$$
Zebularine.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (401)
2329

>  <Formula> (401)
C9H12N2O5

>  <MolWeight> (401)
228.20198

>  <Cat> (401)
S7113

>  <Name> (401)
Zebularine

>  <Synonyms> (401)
N/A

>  <Target> (401)
DNA Methyltransferase

>  <Form> (401)
Free Base

>  <CAS> (401)
654065

>  <URL> (401)
https://www.selleckchem.com/products/zebularine.html

$$$$
GDC-0349.cdx
csChFnd80/04221913372D

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GDC-0349

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mTOR

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1207360-89-1

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https://www.selleckchem.com/products/gdc-0349.html

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2336

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C31H33N3O5

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S7976

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SBC-115076

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N/A

>  <Target> (403)
Others

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Free Base

>  <CAS> (403)
489415-96-5

>  <URL> (403)
http://www.selleckchem.com/products/sbc-115076.html

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s1023.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (404)
2339

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C22H24ClN3O4

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429.89666

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S1023

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Erlotinib(OSI-744)

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(CP358774, NSC 718781) HCl

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EGFR

>  <Form> (404)
Hydrochloride

>  <CAS> (404)
183319-69-9

>  <URL> (404)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$

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>  <Mol_ID> (405)
2340

>  <Formula> (405)
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471.3743

>  <Cat> (405)
S1135

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Pemetrexed

>  <Synonyms> (405)
LY-231514

>  <Target> (405)
DHFR, DNA/RNA Synthesis

>  <Form> (405)
Disodium salt

>  <CAS> (405)
150399-23-8

>  <URL> (405)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
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M  END
>  <Mol_ID> (406)
2341

>  <Formula> (406)
C9H12ClF2N3O4

>  <MolWeight> (406)
299.6590864

>  <Cat> (406)
S1149

>  <Name> (406)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (406)
Gemzar

>  <Target> (406)
DNA/RNA Synthesis

>  <Form> (406)
Hydrochloride

>  <CAS> (406)
122111-03-9

>  <URL> (406)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
Imiquimod.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (407)
2343

>  <Formula> (407)
C14H16N4

>  <MolWeight> (407)
240.30364

>  <Cat> (407)
S1211

>  <Name> (407)
Imiquimod

>  <Synonyms> (407)
Aldara

>  <Target> (407)
Immunology & Inflammation related

>  <Form> (407)
Free Base

>  <CAS> (407)
99011-02-6

>  <URL> (407)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
S1037.cdx
csChFnd80/04221913372D

 31 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (408)
2347

>  <Formula> (408)
C25H52NO4P

>  <MolWeight> (408)
461.658441

>  <Cat> (408)
S1037

>  <Name> (408)
Perifosine (KRX-0401)

>  <Synonyms> (408)
NSC639966

>  <Target> (408)
Akt

>  <Form> (408)
Free Base

>  <CAS> (408)
157716-52-4

>  <URL> (408)
http://www.selleckchem.com/products/Perifosine.html

$$$$
D-glutamine.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (409)
2350

>  <Formula> (409)
C5H10N2O3

>  <MolWeight> (409)
146.1445

>  <Cat> (409)
S1893

>  <Name> (409)
D-glutamine

>  <Synonyms> (409)
N/A

>  <Target> (409)
GluR

>  <Form> (409)
Free Base

>  <CAS> (409)
5959-95-5

>  <URL> (409)
http://www.selleckchem.com/products/D-glutamine.html

$$$$
bms-707035.cdx
csChFnd80/04221913372D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (410)
2359

>  <Formula> (410)
C18H11N3O2S

>  <MolWeight> (410)
333.36384

>  <Cat> (410)
S1360

>  <Name> (410)
GSK1059615

>  <Synonyms> (410)
N/A

>  <Target> (410)
PI3K, mTOR

>  <Form> (410)
Free Base

>  <CAS> (410)
958852-01-2

>  <URL> (410)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/04221913372D

 17 18  0  0  0  0  0  0  0  0999 V2000
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 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (411)
2381

>  <Formula> (411)
C9H13N3O5

>  <MolWeight> (411)
243.21662

>  <Cat> (411)
S1648

>  <Name> (411)
Cytarabine

>  <Synonyms> (411)
N/A 

>  <Target> (411)
Others

>  <Form> (411)
Free Base

>  <CAS> (411)
147-94-4

>  <URL> (411)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Sodium butyrate.cdx
csChFnd80/04221913372D

  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
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M  END
>  <Mol_ID> (412)
2388

>  <Formula> (412)
C4H7NaO2

>  <MolWeight> (412)
110.08695

>  <Cat> (412)
S1999

>  <Name> (412)
Sodium butyrate

>  <Synonyms> (412)
Butyric acid sodium salt

>  <Target> (412)
HDAC

>  <Form> (412)
Sodium Salt

>  <CAS> (412)
156-54-7

>  <URL> (412)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Taurine.cdx
csChFnd80/04221913372D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (413)
2390

>  <Formula> (413)
C2H7NO3S

>  <MolWeight> (413)
125.14688

>  <Cat> (413)
S2008

>  <Name> (413)
Taurine

>  <Synonyms> (413)
2-Aminoethanesulfonic acid

>  <Target> (413)
Others

>  <Form> (413)
Free Base

>  <CAS> (413)
107-35-7

>  <URL> (413)
http://www.selleckchem.com/products/Taurine.html

$$$$
Itraconazole.cdx
csChFnd80/04221913372D

 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> (414)
2400

>  <Formula> (414)
C35H38Cl2N8O4

>  <MolWeight> (414)
705.63342

>  <Cat> (414)
S2476

>  <Name> (414)
Itraconazole (Sporanox)

>  <Synonyms> (414)
Sporanox

>  <Target> (414)
P450 (e.g. CYP17)

>  <Form> (414)
Free Base

>  <CAS> (414)
84625-61-6

>  <URL> (414)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/04221913372D

 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> (415)
2402

>  <Formula> (415)
C13H23NO7S

>  <MolWeight> (415)
337.38922

>  <Cat> (415)
S2507

>  <Name> (415)
Salbutamol sulfate (Albuterol)

>  <Synonyms> (415)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (415)
Adrenergic Receptor

>  <Form> (415)
Sulfate

>  <CAS> (415)
51022-70-9

>  <URL> (415)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
Ketanserin.cdx
csChFnd80/04221913372D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    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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    8.4786    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7951    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
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (416)
2410

>  <Formula> (416)
C22H22FN3O3

>  <MolWeight> (416)
395.4267832

>  <Cat> (416)
S2232

>  <Name> (416)
Ketanserin (Vulketan Gel)

>  <Synonyms> (416)
R 41468, Vulketan Gel

>  <Target> (416)
5-HT Receptor

>  <Form> (416)
Free Base

>  <CAS> (416)
74050-98-9

>  <URL> (416)
http://www.selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
PK-1587.cdx
csChFnd80/04221913372D

 45 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18  7  1  0  0  0  0
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 33 34  2  0  0  0  0
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M  END
>  <Mol_ID> (417)
2414

>  <Formula> (417)
C32H41N9O4

>  <MolWeight> (417)
615.72584

>  <Cat> (417)
S2628

>  <Name> (417)
PF-05212384 (PKI-587)

>  <Synonyms> (417)
N/A 

>  <Target> (417)
mTOR, PI3K

>  <Form> (417)
Free Base

>  <CAS> (417)
1197160-78-3

>  <URL> (417)
http://www.selleckchem.com/products/pki587.html

$$$$
Flubendazole.cdx
csChFnd80/04221913372D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  1  0  0  0  0
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M  END
>  <Mol_ID> (418)
2429

>  <Formula> (418)
C16H12FN3O3

>  <MolWeight> (418)
313.2831832

>  <Cat> (418)
S1837

>  <Name> (418)
Flubendazole (Flutelmium)

>  <Synonyms> (418)
N/A 

>  <Target> (418)
Others

>  <Form> (418)
Free Base

>  <CAS> (418)
31430-15-6

>  <URL> (418)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Torin 1.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (419)
2443

>  <Formula> (419)
C35H28F3N5O2

>  <MolWeight> (419)
607.6243296

>  <Cat> (419)
S2827

>  <Name> (419)
Torin 1

>  <Synonyms> (419)
N/A 

>  <Target> (419)
mTOR

>  <Form> (419)
Free Base

>  <CAS> (419)
1222998-36-8

>  <URL> (419)
http://www.selleckchem.com/products/torin-1.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/04221913372D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (420)
2453

>  <Formula> (420)
C18H18N2O4

>  <MolWeight> (420)
326.34652

>  <Cat> (420)
S8043

>  <Name> (420)
Scriptaid 

>  <Synonyms> (420)
Scriptide, GCK 1026

>  <Target> (420)
HDAC

>  <Form> (420)
Free Base

>  <CAS> (420)
287383-59-9

>  <URL> (420)
https://www.selleckchem.com/products/scriptaid.html

$$$$
PD168393.cdx
csChFnd80/04221913372D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (421)
2455

>  <Formula> (421)
C17H13BrN4O

>  <MolWeight> (421)
369.21532

>  <Cat> (421)
S7039

>  <Name> (421)
PD168393

>  <Synonyms> (421)
N/A

>  <Target> (421)
EGFR

>  <Form> (421)
Free Base

>  <CAS> (421)
194423-15-9

>  <URL> (421)
https://www.selleckchem.com/products/pd168393.html

$$$$
TCID.cdx
csChFnd80/04221913372D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (422)
2471

>  <Formula> (422)
C9H2Cl4O2

>  <MolWeight> (422)
283.92298

>  <Cat> (422)
S7140

>  <Name> (422)
TCID

>  <Synonyms> (422)
UCH-L3 Inhibitor

>  <Target> (422)
DUB

>  <Form> (422)
Free Base

>  <CAS> (422)
30675-13-9

>  <URL> (422)
http://www.selleckchem.com/products/tcid.html

$$$$
IU1.cdx
csChFnd80/04221913372D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (423)
2473

>  <Formula> (423)
C18H21FN2O

>  <MolWeight> (423)
300.3705432

>  <Cat> (423)
S7134

>  <Name> (423)
IU1

>  <Synonyms> (423)
N/A

>  <Target> (423)
Proteasome

>  <Form> (423)
Free Base

>  <CAS> (423)
314245-33-5

>  <URL> (423)
http://www.selleckchem.com/products/iu1.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/04221913372D

 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
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M  END
>  <Mol_ID> (424)
2476

>  <Formula> (424)
C18H32ClN3O8P2

>  <MolWeight> (424)
515.862502

>  <Cat> (424)
S4157

>  <Name> (424)
Chloroquine Phosphate

>  <Synonyms> (424)
N/A

>  <Target> (424)
Others

>  <Form> (424)
Diphosphate

>  <CAS> (424)
50-63-5

>  <URL> (424)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
BAM 7.cdx
csChFnd80/04221913372D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (425)
2480

>  <Formula> (425)
C21H19N5O2S

>  <MolWeight> (425)
405.47286

>  <Cat> (425)
S7105

>  <Name> (425)
BAM7

>  <Synonyms> (425)
BAX Activator Molecule 7

>  <Target> (425)
Bcl-2

>  <Form> (425)
Free Base

>  <CAS> (425)
331244-89-4

>  <URL> (425)
http://www.selleckchem.com/products/bam7.html

$$$$
LDN-57444.cdx
csChFnd80/04221913372D

 25 27  0  0  0  0  0  0  0  0999 V2000
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668467-91-2

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ALK

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1356962-20-3

>  <URL> (427)
http://www.selleckchem.com/products/azd3463.html

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882257-11-6

>  <URL> (428)
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>  <URL> (430)
http://www.selleckchem.com/products/pr-619.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
  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> (431)
2496

>  <Formula> (431)
C26H24N6O4S

>  <MolWeight> (431)
516.57156

>  <Cat> (431)
S4236

>  <Name> (431)
Proflavine Hemisulfate

>  <Synonyms> (431)
N/A

>  <Target> (431)
Antifection

>  <Form> (431)
Sulfate

>  <CAS> (431)
1811-28-5

>  <URL> (431)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Colistin sulfate.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (432)
2500

>  <Formula> (432)
C104H206N32O46S5

>  <MolWeight> (432)
2801.26024

>  <Cat> (432)
S4029

>  <Name> (432)
Colistin Sulfate

>  <Synonyms> (432)
N/A

>  <Target> (432)
Antifection

>  <Form> (432)
Sulfate

>  <CAS> (432)
1264-72-8

>  <URL> (432)
http://www.selleckchem.com/products/colistin-sulfate.html

$$$$
DBeQ.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (433)
2501

>  <Formula> (433)
C22H20N4

>  <MolWeight> (433)
340.421

>  <Cat> (433)
S7199

>  <Name> (433)
DBeQ

>  <Synonyms> (433)
N/A

>  <Target> (433)
p97

>  <Form> (433)
Free Base

>  <CAS> (433)
177355-84-9

>  <URL> (433)
http://www.selleckchem.com/products/dbeq.html

$$$$
E-64.cdx
csChFnd80/04221913372D

 25 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (434)
2504

>  <Formula> (434)
C15H27N5O5

>  <MolWeight> (434)
357.40538

>  <Cat> (434)
S7379

>  <Name> (434)
E-64

>  <Synonyms> (434)
N/A

>  <Target> (434)
Cysteine Protease

>  <Form> (434)
Free Base

>  <CAS> (434)
66701-25-5

>  <URL> (434)
http://www.selleckchem.com/products/e-64.html

$$$$
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csChFnd80/04221913372D

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71555-25-4

>  <URL> (436)
http://www.selleckchem.com/products/nsc319726.html

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GW501516.cds
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free base

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317318-70-0

>  <URL> (437)
http://selleckchem.com/products/.html

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C31H32N6O2

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Purmorphamine

>  <Synonyms> (438)
N/A

>  <Target> (438)
Hedgehog/Smoothened

>  <Form> (438)
Free Base

>  <CAS> (438)
483367-10-8

>  <URL> (438)
http://www.selleckchem.com/products/purmorphamine.html

$$$$
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MEK

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606143-89-9

>  <URL> (439)
http://www.selleckchem.com/products/mek162.html

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    4.8336    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4292    2.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3560    3.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1086    4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440    2.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6630    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292    4.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    3.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    0.7778    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  7  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 11 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
  3 17  1  1  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (440)
2525

>  <Formula> (440)
C16H24O4

>  <MolWeight> (440)
280.35936

>  <Cat> (440)
S7046

>  <Name> (440)
Brefeldin A 

>  <Synonyms> (440)
BFA

>  <Target> (440)
ATPase

>  <Form> (440)
Free Base

>  <CAS> (440)
20350-15-6

>  <URL> (440)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
Thiamet G.cdx
csChFnd80/04221913372D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    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  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    4.0124    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
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   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 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  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  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
  1 13  1  1  0  0  0
  5 14  1  1  0  0  0
  4 15  1  1  0  0  0
  3 16  1  1  0  0  0
  2 17  1  6  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (441)
2533

>  <Formula> (441)
C9H16N2O4S

>  <MolWeight> (441)
248.29934

>  <Cat> (441)
S7213

>  <Name> (441)
Thiamet G 

>  <Synonyms> (441)
N/A

>  <Target> (441)
Others

>  <Form> (441)
Free Base

>  <CAS> (441)
1009816-48-1

>  <URL> (441)
http://www.selleckchem.com/products/thiamet-g.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/04221913372D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    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
    3.8598    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  8 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (442)
2539

>  <Formula> (442)
C15H14O3

>  <MolWeight> (442)
242.26986

>  <Cat> (442)
S7261

>  <Name> (442)
Beta-Lapachone

>  <Synonyms> (442)
¦Â-Lapachone, ARQ-501

>  <Target> (442)
Topoisomerase

>  <Form> (442)
Free Base

>  <CAS> (442)
4707-32-8

>  <URL> (442)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
dynasore .cdx
csChFnd80/04221913372D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <Mol_ID> (443)
2541

>  <Formula> (443)
C18H14N2O4

>  <MolWeight> (443)
322.31476

>  <Cat> (443)
S8047

>  <Name> (443)
Dynasore

>  <Synonyms> (443)
N/A

>  <Target> (443)
Dynamin

>  <Form> (443)
Free Base

>  <CAS> (443)
304448-55-3

>  <URL> (443)
http://www.selleckchem.com/products/dynasore.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/04221913372D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.7022    7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    8.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    5.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9095    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    3.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    3.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2691    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    5.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.2630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7007    5.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1310    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    5.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    7.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8140    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    9.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    4.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.4160    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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 23  1  1  0  0  0
 20 26  2  0  0  0  0
 14 27  2  0  0  0  0
 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
 22 38  1  1  0  0  0
 21 39  1  1  0  0  0
 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (444)
2548

>  <Formula> (444)
C32H43NO4

>  <MolWeight> (444)
505.68812

>  <Cat> (444)
S8078

>  <Name> (444)
Bardoxolone Methyl

>  <Synonyms> (444)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (444)
I¦ÊB/IKK

>  <Form> (444)
Free Base

>  <CAS> (444)
218600-53-4

>  <URL> (444)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
ETP-46464.cdx
csChFnd80/04221913372D

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2552

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C30H22N4O2

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ETP-46464

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N/A

>  <Target> (445)
mTOR

>  <Form> (445)
Free Base

>  <CAS> (445)
1345675-02-6

>  <URL> (445)
http://www.selleckchem.com/products/etp-46464.html

$$$$
XL388.cdx
csChFnd80/04221913372D

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2554

>  <Formula> (446)
C23H22FN3O4S

>  <MolWeight> (446)
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>  <Cat> (446)
S7035

>  <Name> (446)
XL388

>  <Synonyms> (446)
N/A

>  <Target> (446)
mTOR

>  <Form> (446)
Free Base

>  <CAS> (446)
1251156-08-7

>  <URL> (446)
http://www.selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/04221913372D

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>  <Mol_ID> (447)
2556

>  <Formula> (447)
C24H27Cl2N5O

>  <MolWeight> (447)
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>  <Cat> (447)
S7306

>  <Name> (447)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (447)
BML-275,Compound C

>  <Target> (447)
AMPK

>  <Form> (447)
Dihydrochloride

>  <CAS> (447)
1219168-18-9

>  <URL> (447)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
EHop-016.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (448)
2557

>  <Formula> (448)
C25H30N6O

>  <MolWeight> (448)
430.5453

>  <Cat> (448)
S7319

>  <Name> (448)
EHop-016

>  <Synonyms> (448)
N/A

>  <Target> (448)
Rac

>  <Form> (448)
Free Base

>  <CAS> (448)
1380432-32-5

>  <URL> (448)
http://www.selleckchem.com/products/ehop-016.html

$$$$
pentoxifylline.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (449)
2603

>  <Formula> (449)
C13H18N4O3

>  <MolWeight> (449)
278.30702

>  <Cat> (449)
S4345 

>  <Name> (449)
pentoxifylline

>  <Synonyms> (449)
N/A

>  <Target> (449)
Others

>  <Form> (449)
Free Base

>  <CAS> (449)
1677687

>  <URL> (449)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/04221913372D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (450)
2614

>  <Formula> (450)
C21H27ClN2S2

>  <MolWeight> (450)
407.03548

>  <Cat> (450)
S5563

>  <Name> (450)
Thioridazine hydrochloride

>  <Synonyms> (450)
Aldazine, Mellaril

>  <Target> (450)
Others

>  <Form> (450)
hydrochloride 

>  <CAS> (450)
130-61-0

>  <URL> (450)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
UNC1999.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (451)
2628

>  <Formula> (451)
C33H43N7O2

>  <MolWeight> (451)
569.74022

>  <Cat> (451)
S7165

>  <Name> (451)
UNC1999

>  <Synonyms> (451)
N/A

>  <Target> (451)
Histone Methyltransferase

>  <Form> (451)
Free Base

>  <CAS> (451)
1431612-23-5

>  <URL> (451)
http://www.selleckchem.com/products/unc1999.html

$$$$
GSK2606414.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (452)
2629

>  <Formula> (452)
C24H20F3N5O

>  <MolWeight> (452)
451.4437096

>  <Cat> (452)
S7307 

>  <Name> (452)
GSK2606414

>  <Synonyms> (452)
N/A

>  <Target> (452)
PERK

>  <Form> (452)
Free Base

>  <CAS> (452)
1337531-36-8

>  <URL> (452)
http://www.selleckchem.com/products/gsk2606414.html

$$$$
ZCL 278.cdx
csChFnd80/04221913372D

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Rho

>  <Form> (453)
Free Base

>  <CAS> (453)
587841-73-4

>  <URL> (453)
http://www.selleckchem.com/products/zcl278.html

$$$$
Mdivi-1.cdx
csChFnd80/04221913372D

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2633

>  <Formula> (454)
C15H10Cl2N2O2S

>  <MolWeight> (454)
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Mdivi-1

>  <Synonyms> (454)
N/A

>  <Target> (454)
Dynamin

>  <Form> (454)
Free Base

>  <CAS> (454)
338967-87-6

>  <URL> (454)
http://www.selleckchem.com/products/mdivi-1.html

$$$$
Sorafenib.cdx
csChFnd80/04221913372D

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C21H16ClF3N4O3

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S7397

>  <Name> (455)
Sorafenib

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BAY 43-9006

>  <Target> (455)
Raf

>  <Form> (455)
Free Base

>  <CAS> (455)
284461-73-0

>  <URL> (455)
http://www.selleckchem.com/products/sorafenib.html

$$$$
WZ4003.cdx
csChFnd80/04221913372D

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AMPK

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>  <CAS> (456)
1214265-58-3

>  <URL> (456)
http://www.selleckchem.com/products/wz4003.html

$$$$
NMS-873.cdx
csChFnd80/04221913372D

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TGF-beta/Smad

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1206711-16-1

>  <URL> (461)
http://www.selleckchem.com/products/dmh1.html

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C646

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N/A

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Histone Acetyltransferase

>  <Form> (462)
Free Base

>  <CAS> (462)
328968-36-1

>  <URL> (462)
http://www.selleckchem.com/products/c646.html

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PFK15

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PFK-015

>  <Target> (463)
Others

>  <Form> (463)
Free Base

>  <CAS> (463)
4382-63-2

>  <URL> (463)
http://www.selleckchem.com/products/pfk15.html

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C22H26FN3O2

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Losmapimod

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GW856553X, GW856553, GSK-AHAB

>  <Target> (464)
p38 MAPK

>  <Form> (464)
Free Base

>  <CAS> (464)
585543-15-3

>  <URL> (464)
http://www.selleckchem.com/products/losmapimod.html

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2728

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C25H27Cl2N3O4

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YH239-EE

>  <Synonyms> (465)
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>  <Target> (465)
Mdm2

>  <Form> (465)
Free Base

>  <CAS> (465)
1364488-67-4

>  <URL> (465)
http://www.selleckchem.com/products/yh239-ee.html

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GNE-0877.cdx
csChFnd80/04221913372D

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2729

>  <Formula> (466)
C14H16F3N7

>  <MolWeight> (466)
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>  <Cat> (466)
S7367

>  <Name> (466)
GNE-0877

>  <Synonyms> (466)
N/A

>  <Target> (466)
Others

>  <Form> (466)
Free Base

>  <CAS> (466)
1374828-69-9

>  <URL> (466)
http://www.selleckchem.com/products/gne-0877.html

$$$$
EHT 1864.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (467)
2742

>  <Formula> (467)
C25H29Cl2F3N2O4S

>  <MolWeight> (467)
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>  <Cat> (467)
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>  <Name> (467)
EHT 1864 2HCl

>  <Synonyms> (467)
N/A

>  <Target> (467)
Rho

>  <Form> (467)
Dihydrochloride

>  <CAS> (467)
754240-09-0

>  <URL> (467)
http://www.selleckchem.com/products/eht-1864.html

$$$$
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csChFnd80/04221913372D

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>  <Mol_ID> (468)
2743

>  <Formula> (468)
C29H28N6O2

>  <MolWeight> (468)
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>  <Cat> (468)
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>  <Name> (468)
Tepotinib (EMD 1214063)

>  <Synonyms> (468)
N/A

>  <Target> (468)
c-Met

>  <Form> (468)
Free Base

>  <CAS> (468)
1100598-32-0

>  <URL> (468)
http://www.selleckchem.com/products/emd-1214063.html

$$$$
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Free Base

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1227158-85-1

>  <URL> (473)
http://www.selleckchem.com/products/bay-87-2243.html

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>  <Synonyms> (474)
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mTOR

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Free Base

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221877-54-9

>  <URL> (474)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
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1536200-31-3

>  <URL> (475)
http://www.selleckchem.com/products/gne-9605.html

$$$$
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1229582-33-5

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675576-97-3

>  <URL> (477)
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$$$$
RG7388.cdx
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1229705-06-9

>  <URL> (478)
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$$$$
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C18H28ClN3O5S

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S4430

>  <Name> (479)
Hydroxychloroquine Sulfate

>  <Synonyms> (479)
N/A

>  <Target> (479)
Autophagy

>  <Form> (479)
Sulfate

>  <CAS> (479)
747-36-4

>  <URL> (479)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
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2853

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C25H20N4O3

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RBC8

>  <Synonyms> (480)
N/A

>  <Target> (480)
Others

>  <Form> (480)
Free Base

>  <CAS> (480)
361185-42-4

>  <URL> (480)
http://www.selleckchem.com/products/rbc8.html

$$$$
ML141.cdx
csChFnd80/04221913372D

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C22H21N3O3S

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407.48544

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ML141

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CID-2950007

>  <Target> (481)
Rho

>  <Form> (481)
Free Base

>  <CAS> (481)
71203-35-5

>  <URL> (481)
http://www.selleckchem.com/products/ml141.html

$$$$
BRD4770.cdx
csChFnd80/04221913372D

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2860

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C25H23N3O3

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BRD4770

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N/A

>  <Target> (482)
Histone Methyltransferase

>  <Form> (482)
Free Base

>  <CAS> (482)
1374601-40-7

>  <URL> (482)
http://www.selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/04221913372D

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2861

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C13H20Cl4N2O3

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S7612

>  <Name> (483)
PX-478 2HCl

>  <Synonyms> (483)
N/A

>  <Target> (483)
HIF

>  <Form> (483)
Dihydrochlorid

>  <CAS> (483)
685898-44-6

>  <URL> (483)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
SU 9516.cdx
csChFnd80/04221913372D

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2866

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C13H11N3O2

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SU9516

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N/A

>  <Target> (484)
CDK

>  <Form> (484)
Free Base

>  <CAS> (484)
377090-84-1

>  <URL> (484)
http://www.selleckchem.com/products/su9516.html

$$$$
Piperlongumine.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (485)
2867

>  <Formula> (485)
C17H19NO5

>  <MolWeight> (485)
317.33646

>  <Cat> (485)
S7551

>  <Name> (485)
Piperlongumine

>  <Synonyms> (485)
PPLGM

>  <Target> (485)
ROS,CRM

>  <Form> (485)
Free Base

>  <CAS> (485)
20069-09-4

>  <URL> (485)
http://www.selleckchem.com/products/piperlongumine.html

$$$$
GSK2578215A.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (486)
2876

>  <Formula> (486)
C24H18FN3O2

>  <MolWeight> (486)
399.4170232

>  <Cat> (486)
S7664

>  <Name> (486)
GSK2578215A

>  <Synonyms> (486)
N/A

>  <Target> (486)
LRRK2

>  <Form> (486)
Free Base

>  <CAS> (486)
1285515-21-0

>  <URL> (486)
http://www.selleckchem.com/products/gsk2578215a.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (487)
2891

>  <Formula> (487)
C24H28Cl2N2O4

>  <MolWeight> (487)
479.39612

>  <Cat> (487)
S7720

>  <Name> (487)
SBE 13 HCl

>  <Synonyms> (487)
N/A

>  <Target> (487)
PLK

>  <Form> (487)
Hydrochloride

>  <CAS> (487)
1052532-15-6

>  <URL> (487)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Salirasib.cdx
csChFnd80/04221913372D

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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (488)
2893

>  <Formula> (488)
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Salirasib

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N/A

>  <Target> (488)
Rho

>  <Form> (488)
Free Base

>  <CAS> (488)
162520-00-5

>  <URL> (488)
http://www.selleckchem.com/products/salirasib.html

$$$$
Indoximod.cdx
csChFnd80/04221913372D

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2898

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C12H14N2O2

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Indoximod (NLG-8189)

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1-Methyl-D-tryptophan

>  <Target> (489)
IDO

>  <Form> (489)
Free Base

>  <CAS> (489)
110117-83-4

>  <URL> (489)
http://www.selleckchem.com/products/indoximod-nlg-8189.html

$$$$
BQU57.cdx
csChFnd80/04221913372D

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2911

>  <Formula> (490)
C16H13F3N4O

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334.2958296

>  <Cat> (490)
S7607

>  <Name> (490)
BQU57

>  <Synonyms> (490)
N/A

>  <Target> (490)
Rho

>  <Form> (490)
Free Base

>  <CAS> (490)
1637739-82-2

>  <URL> (490)
http://www.selleckchem.com/products/bqu57.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/04221913372D

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5/2H2O
M  END
>  <Mol_ID> (491)
2916

>  <Formula> (491)
C20H19N5Na2O6R

>  <MolWeight> (491)
471.3743

>  <Cat> (491)
S7785

>  <Name> (491)
Pemetrexed Disodium Hydrate

>  <Synonyms> (491)
LY-231514 Disodium Hydrate

>  <Target> (491)
DHFR

>  <Form> (491)
Disodium Hydrate

>  <CAS> (491)
357166-30-4

>  <URL> (491)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
LM-3572.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (492)
2920

>  <Formula> (492)
C22H27FN4O2

>  <MolWeight> (492)
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>  <Cat> (492)
S7781

>  <Name> (492)
Sunitinib

>  <Synonyms> (492)
SU11248

>  <Target> (492)
PDGFR

>  <Form> (492)
Free Base

>  <CAS> (492)
557795-19-4

>  <URL> (492)
http://www.selleckchem.com/products/sunitinib.html

$$$$
Erlotinib free Base.cdx
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>  <Mol_ID> (493)
2922

>  <Formula> (493)
C22H23N3O4

>  <MolWeight> (493)
393.43572

>  <Cat> (493)
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>  <Name> (493)
Erlotinib

>  <Synonyms> (493)
CP358774, NSC 718781

>  <Target> (493)
EGFR

>  <Form> (493)
Free Base

>  <CAS> (493)
183321-74-6

>  <URL> (493)
http://www.selleckchem.com/products/erlotinib.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/04221913372D

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>  <Mol_ID> (494)
2928

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C29H34Cl2FN3O3

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>  <Name> (494)
MI-773 (SAR405838)

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N/A

>  <Target> (494)
Mdm2

>  <Form> (494)
Free Base

>  <CAS> (494)
1303607-60-4

>  <URL> (494)
http://www.selleckchem.com/products/mi-773-sar405838.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (495)
2937

>  <Formula> (495)
C32H33ClFN5O11

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>  <Cat> (495)
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>  <Name> (495)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (495)
N/A

>  <Target> (495)
EGFR

>  <Form> (495)
Dimaleate

>  <CAS> (495)
850140-73-7

>  <URL> (495)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
CB-839.cdx
csChFnd80/04221913372D

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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 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 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (496)
2942

>  <Formula> (496)
C26H24F3N7O3S

>  <MolWeight> (496)
571.5740696

>  <Cat> (496)
S7655

>  <Name> (496)
CB-839

>  <Synonyms> (496)
N/A

>  <Target> (496)
Glutaminase

>  <Form> (496)
Free Base

>  <CAS> (496)
1439399-58-2

>  <URL> (496)
http://www.selleckchem.com/products/cb-839.html

$$$$
Purvalanol A.cdx
csChFnd80/04221913372D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (497)
2945

>  <Formula> (497)
C19H25ClN6O

>  <MolWeight> (497)
388.8944

>  <Cat> (497)
S7793

>  <Name> (497)
Purvalanol A

>  <Synonyms> (497)
N/A

>  <Target> (497)
CDK

>  <Form> (497)
Free Base

>  <CAS> (497)
212844-53-6

>  <URL> (497)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
MHY1485.cdx
csChFnd80/04221913372D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0392    4.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    4.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6915    4.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819    4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8839    2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0901    4.9759    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   13.3026    4.2759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0019    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    6.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    7.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    8.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    9.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7  8  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
  6 19  1  0  0  0  0
 23 24  1  0  0  0  0
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 23 28  1  0  0  0  0
  4 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (498)
2950

>  <Formula> (498)
C17H21N7O4

>  <MolWeight> (498)
387.39314

>  <Cat> (498)
S7811

>  <Name> (498)
MHY1485

>  <Synonyms> (498)
N/A

>  <Target> (498)
mTOR

>  <Form> (498)
Free Base

>  <CAS> (498)
326914-06-1

>  <URL> (498)
http://www.selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
csChFnd80/04221913372D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0453   12.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8026   14.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
>  <Mol_ID> (499)
2951

>  <Formula> (499)
C36H46N8O3

>  <MolWeight> (499)
638.80224

>  <Cat> (499)
S7334

>  <Name> (499)
ERK5-IN-1

>  <Synonyms> (499)
N/A

>  <Target> (499)
ERK

>  <Form> (499)
Free Base

>  <CAS> (499)
1435488-37-1

>  <URL> (499)
http://www.selleckchem.com/products/erk5-in-1.html

$$$$
D 4476.cdx
csChFnd80/04221913372D

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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (504)
2969

>  <Formula> (504)
C21H22Cl2N4O2

>  <MolWeight> (504)
433.33098

>  <Cat> (504)
S7854

>  <Name> (504)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (504)
N/A

>  <Target> (504)
ERK

>  <Form> (504)
Free Base

>  <CAS> (504)
869886-67-9

>  <URL> (504)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Dorsomorphin.cdx
csChFnd80/04221913372D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  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
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 16  1  0  0  0  0
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 24 19  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (505)
2972

>  <Formula> (505)
C24H25N5O

>  <MolWeight> (505)
399.4882

>  <Cat> (505)
S7840

>  <Name> (505)
Dorsomorphin (Compound C)

>  <Synonyms> (505)
Compound C, BML-275

>  <Target> (505)
AMPK

>  <Form> (505)
Free Base

>  <CAS> (505)
866405-64-3

>  <URL> (505)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/04221913372D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    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
    2.4249    2.8000    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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   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    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
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
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 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (506)
2973

>  <Formula> (506)
C21H22O4

>  <MolWeight> (506)
338.39698

>  <Cat> (506)
S7828

>  <Name> (506)
Licochalcone A

>  <Synonyms> (506)
N/A

>  <Target> (506)
Estrogen/progestogen Receptor

>  <Form> (506)
Free Base

>  <CAS> (506)
58749-22-7

>  <URL> (506)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
LRRK2-IN-1.cdx
csChFnd80/04221913372D

 42 47  0  0  0  0  0  0  0  0999 V2000
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   10.3331   11.8854    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
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
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 25 20  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 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
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 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
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 39 40  1  0  0  0  0
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 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (507)
2982

>  <Formula> (507)
C31H38N8O3

>  <MolWeight> (507)
570.68522

>  <Cat> (507)
S7584

>  <Name> (507)
LRRK2-IN-1

>  <Synonyms> (507)
N/A

>  <Target> (507)
LRRK2

>  <Form> (507)
Free Base

>  <CAS> (507)
1234480-84-2

>  <URL> (507)
http://www.selleckchem.com/products/lrrk2-in-1.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/04221913372D

 36 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
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IL Receptor

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Disodium salt

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55203-24-2

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N/A

>  <Target> (510)
Autophagy

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Free Base

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no

>  <URL> (510)
http://www.selleckchem.com/products/sbi-0206965.html

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939981-39-2

>  <URL> (513)
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$$$$
Entrectinib (RXDX-101, NMS-E628).cdx
csChFnd80/04221913372D

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>  <URL> (514)
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$$$$
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Autophagy

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1262888-28-7

>  <URL> (515)
http://www.selleckchem.com/products/spautin-1.html

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GSK621

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N/A

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AMPK

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Free Base

>  <CAS> (516)
1346607-05-3

>  <URL> (516)
http://www.selleckchem.com/products/gsk621.html

$$$$
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csChFnd80/04221913372D

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ERK

>  <Form> (517)
Free Base

>  <CAS> (517)
896720-20-0

>  <URL> (517)
http://www.selleckchem.com/products/vx-11e.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/04221913372D

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PI3K

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934493-76-2

>  <URL> (518)
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$$$$
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csChFnd80/04221913372D

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Mitomycin C

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N/A
N/A
N/A

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DNA/RNA Synthesis

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Free Base

>  <CAS> (519)
18451

>  <URL> (519)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
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M  END
>  <Mol_ID> (520)
3096

>  <Formula> (520)
C12H15N3O4

>  <MolWeight> (520)
265.2652

>  <Cat> (520)
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NSC59984

>  <Synonyms> (520)
N/A

>  <Target> (520)
p53

>  <Form> (520)
Free Base

>  <CAS> (520)
803647-40-7

>  <URL> (520)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (521)
3097

>  <Formula> (521)
C32H46O8

>  <MolWeight> (521)
558.70284

>  <Cat> (521)
S8165

>  <Name> (521)
Cucurbitacin B

>  <Synonyms> (521)
N/A

>  <Target> (521)
Microtubule Associated

>  <Form> (521)
Free Base

>  <CAS> (521)
6199-67-3

>  <URL> (521)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
CC-223.cdx
csChFnd80/04221913372D

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>  <Formula> (522)
C21H27N5O3

>  <MolWeight> (522)
397.47078

>  <Cat> (522)
S7886

>  <Name> (522)
CC-223

>  <Synonyms> (522)
N/A

>  <Target> (522)
mTOR

>  <Form> (522)
Free Base

>  <CAS> (522)
1228013-30-6

>  <URL> (522)
http://www.selleckchem.com/products/cc-223.html

$$$$
PF-06447475.cdx
csChFnd80/04221913372D

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>  <Formula> (523)
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>  <Synonyms> (523)
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>  <Target> (523)
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>  <Form> (523)
Free Base

>  <CAS> (523)
1527473-33-1

>  <URL> (523)
http://www.selleckchem.com/products/pf-06447475.html

$$$$
VPS34-IN1.cdx
csChFnd80/04221913372D

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N/A

>  <Target> (528)
Autophagy

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Free Base

>  <CAS> (528)
307538-42-7

>  <URL> (528)
http://www.selleckchem.com/products/smer28.html

$$$$
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3154

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C19H36O5

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ETC-1002

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Bempedoic acid|ESP-55016

>  <Target> (529)
AMPK

>  <Form> (529)
Free Base

>  <CAS> (529)
738606-46-7

>  <URL> (529)
http://www.selleckchem.com/products/etc-1002.html

$$$$
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csChFnd80/04221913372D

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>  <Mol_ID> (530)
3157

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C27H25F3N8O2

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>  <Cat> (530)
S7752

>  <Name> (530)
Pluripotin (SC1)

>  <Synonyms> (530)
N/A

>  <Target> (530)
ERK

>  <Form> (530)
Free Base

>  <CAS> (530)
839707-37-8

>  <URL> (530)
http://www.selleckchem.com/products/pluripotin-sc1.html

$$$$
MRT68921.cdx
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xHCl
M  END
>  <Mol_ID> (531)
3166

>  <Formula> (531)
C26H36N6O2R

>  <MolWeight> (531)
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>  <Cat> (531)
S7948

>  <Name> (531)
MRT67307 HCl

>  <Synonyms> (531)
N/A

>  <Target> (531)
I¦ÊB/IKK

>  <Form> (531)
hydrochloride

>  <CAS> (531)
1190378-57-4 (free-base)

>  <URL> (531)
http://www.selleckchem.com/products/mrt67307.html

$$$$
MRT67307.cdx
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 20  1  0  0  0  0
A   33
XHCl
M  END
>  <Mol_ID> (532)
3167

>  <Formula> (532)
C25H34N6OR

>  <MolWeight> (532)
434.57706

>  <Cat> (532)
S7949

>  <Name> (532)
MRT68921 HCl

>  <Synonyms> (532)
N/A

>  <Target> (532)
Autophagy

>  <Form> (532)
hydrochloride

>  <CAS> (532)
1190379-70-4 (free base)

>  <URL> (532)
http://www.selleckchem.com/products/mrt68921.html

$$$$
ReACp53.cdx
csChFnd80/04221913372D

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C23H22O6

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Deguelin

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(-)-Deguelin, (-)-cis-Deguelin

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Akt

>  <Form> (538)
Free Base

>  <CAS> (538)
522-17-8

>  <URL> (538)
http://www.selleckchem.com/products/deguelin.html

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C38H47ClN4O4

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E3 Ligase

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Free Base

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1313363-54-0

>  <URL> (539)
http://www.selleckchem.com/products/nvp-cgm097.html

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PI3K

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mTOR

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1429639-50-8

>  <URL> (542)
http://www.selleckchem.com/products/cz415.html

$$$$
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p53

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5291-32-7

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http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
UNC0638.cdx
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Histone Methyltransferase

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1255580-76-7

>  <URL> (544)
http://www.selleckchem.com/products/unc0638.html

$$$$
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   10.5037   11.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 13 14  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  6  0  0  0
 21 25  1  6  0  0  0
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 27 28  1  0  0  0  0
 21 28  1  1  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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
  9 35  1  1  0  0  0
 35 36  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 38 42  1  0  0  0  0
 32 43  1  6  0  0  0
 43 44  1  0  0  0  0
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  2 46  1  6  0  0  0
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M  END
>  <Mol_ID> (545)
3337

>  <Formula> (545)
C42H70O11

>  <MolWeight> (545)
750.9986

>  <Cat> (545)
S8129

>  <Name> (545)
Salinomycin (from Streptomyces albus)

>  <Synonyms> (545)
Coxistac, Bio-cox

>  <Target> (545)
Others

>  <Form> (545)
Free Base

>  <CAS> (545)
53003-10-4

>  <URL> (545)
http://www.selleckchem.com/products/salinomycin.html

$$$$
S4741 Danshensu.cdx
csChFnd80/04221913372D

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  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (546)
3341

>  <Formula> (546)
C9H10O5

>  <MolWeight> (546)
198.1727

>  <Cat> (546)
S4741

>  <Name> (546)
Danshensu

>  <Synonyms> (546)
Salvianic acid A

>  <Target> (546)
P450

>  <Form> (546)
Free Base

>  <CAS> (546)
76822-21-4

>  <URL> (546)
http://www.selleckchem.com/products/danshensu.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (547)
3351

>  <Formula> (547)
C21H25N7O

>  <MolWeight> (547)
391.4695

>  <Cat> (547)
S8456

>  <Name> (547)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (547)
N/A

>  <Target> (547)
PI3K

>  <Form> (547)
Free Base

>  <CAS> (547)
1383716-46-8

>  <URL> (547)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

$$$$
PD-166866.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (548)
3396

>  <Formula> (548)
C20H24N6O3

>  <MolWeight> (548)
396.44296

>  <Cat> (548)
S8493

>  <Name> (548)
PD-166866

>  <Synonyms> (548)
N/A

>  <Target> (548)
FGFR

>  <Form> (548)
Free Base

>  <CAS> (548)
192705-79-6

>  <URL> (548)
http://www.selleckchem.com/products/pd-166866.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/04221913372D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (549)
3401

>  <Formula> (549)
C24H27NO5S

>  <MolWeight> (549)
441.53988

>  <Cat> (549)
S8432

>  <Name> (549)
Troglitazone (CS-045)

>  <Synonyms> (549)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (549)
PPAR

>  <Form> (549)
Free Base

>  <CAS> (549)
97322-87-7

>  <URL> (549)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
3BDO.cdx
csChFnd80/04221913372D

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  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (550)
3442

>  <Formula> (550)
C18H17NO5

>  <MolWeight> (550)
327.33128

>  <Cat> (550)
S8317

>  <Name> (550)
3BDO

>  <Synonyms> (550)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (550)
FKBP1A

>  <Form> (550)
free base

>  <CAS> (550)
890405-51-3

>  <URL> (550)
http://www.selleckchem.com/products/3bdo.html

$$$$
SF2523.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (551)
3447

>  <Formula> (551)
C19H17NO5S

>  <MolWeight> (551)
371.40698

>  <Cat> (551)
S8589

>  <Name> (551)
SF2523

>  <Synonyms> (551)
N/A

>  <Target> (551)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

>  <Form> (551)
free base

>  <CAS> (551)
1174428-47-7

>  <URL> (551)
http://www.selleckchem.com/products/sf2523.html

$$$$
Lys05.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (552)
3455

>  <Formula> (552)
C23H26Cl5N5

>  <MolWeight> (552)
549.75104

>  <Cat> (552)
S8369

>  <Name> (552)
Lys05

>  <Synonyms> (552)
N/A

>  <Target> (552)
Autophagy

>  <Form> (552)
Trihydrochloride

>  <CAS> (552)
1391426-24-6

>  <URL> (552)
http://www.selleckchem.com/products/lys05.html

$$$$
Autophinib.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (553)
3466

>  <Formula> (553)
C14H11ClN6O3

>  <MolWeight> (553)
346.72854

>  <Cat> (553)
S8596

>  <Name> (553)
Autophinib

>  <Synonyms> (553)
N/A

>  <Target> (553)
autophagy

>  <Form> (553)
free base

>  <CAS> (553)
1644443-47-9

>  <URL> (553)
http://www.selleckchem.com/products/autophinib.html

$$$$
Azoramide.cdx
csChFnd80/04221913372D

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free base

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1859141-26-6

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1467057-23-3

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M  END
>  <Mol_ID> (558)
3507

>  <Formula> (558)
C33H45Cl4N3O2

>  <MolWeight> (558)
657.5413

>  <Cat> (558)
S8597

>  <Name> (558)
LYN-1604

>  <Synonyms> (558)
N/A

>  <Target> (558)
ULK1

>  <Form> (558)
dihydrochloride

>  <CAS> (558)
2088939-99-3(free base)

>  <URL> (558)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
EAD1.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (559)
3513

>  <Formula> (559)
C26H28Cl2F3N7O2

>  <MolWeight> (559)
598.4474296

>  <Cat> (559)
S8576

>  <Name> (559)
EAD1

>  <Synonyms> (559)
N/A

>  <Target> (559)
Autophagy

>  <Form> (559)
Trifluoroacetate

>  <CAS> (559)
1644388-26-0(free base)

>  <URL> (559)
http://www.selleckchem.com/products/ead1.html

$$$$
COTI-2.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (560)
3514

>  <Formula> (560)
C19H22N6S

>  <MolWeight> (560)
366.48318

>  <Cat> (560)
S8580

>  <Name> (560)
COTI-2

>  <Synonyms> (560)
N/A

>  <Target> (560)
p53 mutants

>  <Form> (560)
free base

>  <CAS> (560)
1039455-84-9

>  <URL> (560)
http://www.selleckchem.com/products/coti-2.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/04221913372D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (561)
3534

>  <Formula> (561)
C21H25ClN2O2

>  <MolWeight> (561)
372.8884

>  <Cat> (561)
S8483

>  <Name> (561)
CBL0137(CBL-0137)

>  <Synonyms> (561)
CBLC137, Curaxin 137

>  <Target> (561)
FACT,p53,NF-¦ÊB 

>  <Form> (561)
hydrochloride

>  <CAS> (561)
1197397-89-9

>  <URL> (561)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/04221913372D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  3  6  1  0  0  0  0
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  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (562)
3540

>  <Formula> (562)
C8H16O2

>  <MolWeight> (562)
144.21144

>  <Cat> (562)
S3944

>  <Name> (562)
Valproic acid

>  <Synonyms> (562)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (562)
HDAC1

>  <Form> (562)
free base

>  <CAS> (562)
99-66-1

>  <URL> (562)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/04221913372D

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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (563)
3553

>  <Formula> (563)
C54H83NaO23

>  <MolWeight> (563)
1123.21279

>  <Cat> (563)
S3770

>  <Name> (563)
Sodium Aescinate

>  <Synonyms> (563)
Escin sodium salt

>  <Target> (563)
Others

>  <Form> (563)
sodium salt

>  <CAS> (563)
20977-05-3

>  <URL> (563)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
Tat-beclin 1 (Tat-BECN1).cdx
csChFnd80/04221913372D

267273  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (564)
3571

>  <Formula> (564)
C164H251N57O45

>  <MolWeight> (564)
3741.10264

>  <Cat> (564)
S8595

>  <Name> (564)
Tat-beclin 1 (Tat-BECN1)

>  <Synonyms> (564)
N/A

>  <Target> (564)
Beclin 1

>  <Form> (564)
free base

>  <CAS> (564)
No

>  <URL> (564)
http://www.selleckchem.com/products/tat-beclin-1-tat-becn1.html

$$$$
S5144 Neferine.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (565)
3587

>  <Formula> (565)
C38H44N2O6

>  <MolWeight> (565)
624.76576

>  <Cat> (565)
S5144

>  <Name> (565)
Neferine

>  <Synonyms> (565)
(R)-1,2-Dimethoxyaporphine

>  <Target> (565)
Others

>  <Form> (565)
free base

>  <CAS> (565)
2292-16-2

>  <URL> (565)
http://www.selleckchem.com/products/neferine.html

$$$$
Stenabolic (SR9009).cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (566)
3651

>  <Formula> (566)
C20H24ClN3O4S

>  <MolWeight> (566)
437.94026

>  <Cat> (566)
S8692

>  <Name> (566)
Stenabolic (SR9009)

>  <Synonyms> (566)
N/A

>  <Target> (566)
REV-ERB-¦Á,REV-ERB-¦Â

>  <Form> (566)
free base

>  <CAS> (566)
1379686-30-2

>  <URL> (566)
http://www.selleckchem.com/products/stenabolic-sr9009.html

$$$$
S5066 Pramipexole dihydrochloride.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (567)
3694

>  <Formula> (567)
C10H19Cl2N3S

>  <MolWeight> (567)
284.24896

>  <Cat> (567)
S5066

>  <Name> (567)
Pramipexole dihydrochloride

>  <Synonyms> (567)
N/A

>  <Target> (567)
Dopamine Receptor

>  <Form> (567)
dihydrochloride 

>  <CAS> (567)
104632-25-9

>  <URL> (567)
http://selleckchem.com/products/pramipexole-dihydrochloride.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (568)
3697

>  <Formula> (568)
C21H17ClF4N4O4

>  <MolWeight> (568)
500.8306928

>  <Cat> (568)
S5077

>  <Name> (568)
Regorafenib Monohydrate

>  <Synonyms> (568)
N/A

>  <Target> (568)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (568)
monohydrate

>  <CAS> (568)
1019206-88-2

>  <URL> (568)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (569)
3698

>  <Formula> (569)
C16H15F6N5O

>  <MolWeight> (569)
407.3136192

>  <Cat> (569)
S5079

>  <Name> (569)
Sitagliptin

>  <Synonyms> (569)
MK-0431

>  <Target> (569)
DPP-4

>  <Form> (569)
free base

>  <CAS> (569)
486460-32-6

>  <URL> (569)
http://selleckchem.com/products/sitagliptin.html

$$$$
S4999 Avermectin B1.cdx
csChFnd80/04221913372D

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 56 58  1  0  0  0  0
 56 59  1  1  0  0  0
 57 60  1  1  0  0  0
 58 61  1  6  0  0  0
 59 62  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 31 35  1  0  0  0  0
 34 36  1  0  0  0  0
 40 43  2  0  0  0  0
 47 48  1  0  0  0  0
 57 58  1  0  0  0  0
  7 63  1  6  0  0  0
 20 64  1  1  0  0  0
 28 65  1  6  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
  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
  6 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  6  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 25 31  2  0  0  0  0
 26 32  1  6  0  0  0
 26 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  2  0  0  0  0
 31 38  1  0  0  0  0
 39 32  1  6  0  0  0
 33 40  1  0  0  0  0
 33 41  1  6  0  0  0
 35 42  1  1  0  0  0
 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  1  0  0  0
 47 50  1  1  0  0  0
 48 51  1  6  0  0  0
 49 52  1  0  0  0  0
 53 51  1  6  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (570)
3774

>  <Formula> (570)
C48H72O14

>  <MolWeight> (570)
873.07688

>  <Cat> (570)
S4999

>  <Name> (570)
Avermectin B1

>  <Synonyms> (570)
abamectin

>  <Target> (570)
Anti-infection

>  <CAS> (570)
71751-41-2

>  <URL> (570)
http://selleckchem.com/products/avermectin.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/04221913372D

 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> (571)
3790

>  <Formula> (571)
C10H16N5O8P

>  <MolWeight> (571)
365.236501

>  <Cat> (571)
S5284

>  <Name> (571)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (571)
5'-Adenylic acid, 5'-AMP

>  <Target> (571)
AMPK

>  <Form> (571)
hydrate 

>  <CAS> (571)
18422-05-4

>  <URL> (571)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/04221913372D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (572)
3794

>  <Formula> (572)
C13H8O4

>  <MolWeight> (572)
228.20022

>  <Cat> (572)
S5312

>  <Synonyms> (572)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (572)
Autophagy

>  <Form> (572)
free base

>  <CAS> (572)
1143-70-0

>  <URL> (572)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/04221913372D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.5282    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (573)
3799

>  <Formula> (573)
C8H12BrNO3

>  <MolWeight> (573)
250.08978

>  <Cat> (573)
S5324

>  <Name> (573)
Oxidopamine (hydrobromide)

>  <Synonyms> (573)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (573)
Dopamine Receptor

>  <Form> (573)
hydrobromide 

>  <CAS> (573)
636-00-0

>  <URL> (573)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/04221913372D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    2.8229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    1.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    4.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  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
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  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  3  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (574)
3806

>  <Formula> (574)
C17H21N6O4P

>  <MolWeight> (574)
404.360201

>  <Cat> (574)
S5243

>  <Name> (574)
Ruxolitinib Phosphate

>  <Synonyms> (574)
INCB018424, INC424

>  <Target> (574)
JAK

>  <Form> (574)
phosphate 

>  <CAS> (574)
1092939-17-7

>  <URL> (574)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/04221913372D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4121    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.1302    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
    6.0487    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    4.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3209    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5347    2.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3209    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9665    4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3933    4.9385    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  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (575)
3821

>  <Formula> (575)
C26H33NO2

>  <MolWeight> (575)
391.54572

>  <Cat> (575)
S5233

>  <Name> (575)
Fenretinide

>  <Synonyms> (575)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (575)
Others

>  <Form> (575)
free base

>  <CAS> (575)
65646-68-6

>  <URL> (575)
http://selleckchem.com/products/fenretinide.html

$$$$
PK11007.cdx
csChFnd80/04221913372D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.8000    0.0000 S   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  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
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (576)
3877

>  <Formula> (576)
C6H5ClN2O4S

>  <MolWeight> (576)
236.6329

>  <Cat> (576)
S8728

>  <Name> (576)
PK11007

>  <Synonyms> (576)
N/A

>  <Target> (576)
p53

>  <Form> (576)
free base

>  <CAS> (576)
38275-34-2

>  <URL> (576)
http://selleckchem.com/products/pk11007.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/04221913372D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
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 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
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 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
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 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> (577)
3904

>  <Formula> (577)
C17H12N2O2

>  <MolWeight> (577)
276.28938

>  <Cat> (577)
S5327

>  <Name> (577)
Meisoindigo

>  <Synonyms> (577)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (577)
Others

>  <Form> (577)
free base

>  <CAS> (577)
97207-47-1

>  <URL> (577)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/04221913372D

 41 44  0  0  0  0  0  0  0  0999 V2000
   10.8290    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    7.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    7.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500    9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6194    9.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3194    8.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3826    7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    9.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    9.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    5.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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   17.9591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 18 19  1  0  0  0  0
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 14 15  1  0  0  0  0
  8 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 26 31  2  0  0  0  0
 24 32  1  0  0  0  0
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 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> (578)
3915

>  <Formula> (578)
C29H31FN4O7

>  <MolWeight> (578)
566.5774432

>  <Cat> (578)
S5242

>  <Name> (578)
Cediranib Maleate

>  <Synonyms> (578)
AZD-2171 maleate

>  <Target> (578)
VEGFR

>  <Form> (578)
maleate

>  <CAS> (578)
 857036-77-2

>  <URL> (578)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5248 Apatinib.cdx
csChFnd80/04221913372D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6340    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.1051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    6.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2786    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7035    6.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2336    5.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6243    5.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9267    7.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8551    8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    9.2223    0.0000 N   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
    8.4703    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
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  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 17  2  0  0  0  0
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 18 22  1  0  0  0  0
 23 24  3  0  0  0  0
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 15 18  1  0  0  0  0
  9 12  1  0  0  0  0
 11 25  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (579)
3916

>  <Formula> (579)
C24H23N5O

>  <MolWeight> (579)
397.47232

>  <Cat> (579)
S5248

>  <Name> (579)
Apatinib

>  <Synonyms> (579)
YN968D1

>  <Target> (579)
VEGFR,c-RET

>  <Form> (579)
free base

>  <CAS> (579)
811803-05-1

>  <URL> (579)
http://selleckchem.com/products/apatinib.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/04221913372D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (580)
3971

>  <Formula> (580)
C20H14ClNO4

>  <MolWeight> (580)
367.78246

>  <Cat> (580)
S5452

>  <Name> (580)
Sanguinarine chloride

>  <Synonyms> (580)
N/A

>  <Target> (580)
phosphatase

>  <Form> (580)
chloride 

>  <CAS> (580)
5578-73-4

>  <URL> (580)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/04221913372D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    4.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9320    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4104    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8414    4.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 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
M  END
>  <Mol_ID> (581)
3975

>  <Formula> (581)
C20H20O4

>  <MolWeight> (581)
324.3704

>  <Cat> (581)
S5456

>  <Name> (581)
Isobavachalcone

>  <Synonyms> (581)
Corylifolinin

>  <Target> (581)
Anti-infection

>  <Form> (581)
free base

>  <CAS> (581)
20784-50-3

>  <URL> (581)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5529 Galangin.cdx
csChFnd80/04221913372D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6858    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (582)
4010

>  <Formula> (582)
C15H10O5

>  <MolWeight> (582)
270.2369

>  <Cat> (582)
S5529

>  <Name> (582)
Galangin

>  <Synonyms> (582)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (582)
P450 (e.g. CYP17)

>  <Form> (582)
free base

>  <CAS> (582)
548-83-4

>  <URL> (582)
http://selleckchem.com/products/galangin.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/04221913372D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5309   18.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288   16.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5717   18.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3415   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2690   10.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0519    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (583)
4023

>  <Formula> (583)
C49H76O20

>  <MolWeight> (583)
985.11574

>  <Cat> (583)
S5554

>  <Name> (583)
Lanatoside C

>  <Synonyms> (583)
N/A

>  <Target> (583)
ATPase

>  <Form> (583)
free base

>  <CAS> (583)
17575-22-3

>  <URL> (583)
http://selleckchem.com/products/lanatoside-c.html

$$$$

csChFnd80/04221913372D

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M  END
>  <Mol_ID> (584)
4068

>  <Formula> (584)
C21H24O6

>  <MolWeight> (584)
372.41166

>  <Cat> (584)
S3917

>  <Name> (584)
Tetrahydrocurcumin

>  <Synonyms> (584)
Tetrahydrodiferuloylmethane

>  <Target> (584)
others

>  <CAS> (584)
36062-04-1

>  <URL> (584)
http://selleckchem.com/products/.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (585)
4069

>  <Formula> (585)
C20H18O6

>  <MolWeight> (585)
354.35332

>  <Cat> (585)
S3934

>  <Name> (585)
Acetyl Resveratrol

>  <Synonyms> (585)
N/A

>  <Target> (585)
Sirt12

>  <Form> (585)
free base

>  <CAS> (585)
42206-94-0

>  <URL> (585)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/04221913372D

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>  <Mol_ID> (586)
4072

>  <Formula> (586)
C16H16O3

>  <MolWeight> (586)
256.29644

>  <Cat> (586)
S3937

>  <Name> (586)
Pterostilbene

>  <Synonyms> (586)
N/A

>  <Target> (586)
autophagy

>  <Form> (586)
free base

>  <CAS> (586)
537-42-8

>  <URL> (586)
http://selleckchem.com/products/.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/04221913372D

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 29 47  1  1  0  0  0
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 42 14  1  0  0  0  0
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 16 49  1  1  0  0  0
  5  6  1  0  0  0  0
 17 50  1  1  0  0  0
 18 13  1  1  0  0  0
  2 13  1  0  0  0  0
 40 51  1  0  0  0  0
 14 15  1  0  0  0  0
 40 52  1  0  0  0  0
 44 45  1  0  0  0  0
 24 28  1  0  0  0  0
 22 53  1  0  0  0  0
 25 26  1  0  0  0  0
 33 54  1  6  0  0  0
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 25 55  1  6  0  0  0
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 28 29  1  0  0  0  0
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  6  7  1  0  0  0  0
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  3  8  1  6  0  0  0
  9 60  1  0  0  0  0
M  END
>  <Mol_ID> (587)
4108

>  <Formula> (587)
C42H68O13

>  <MolWeight> (587)
780.98152

>  <Cat> (587)
S5466

>  <Name> (587)
Saikosaponin A

>  <Synonyms> (587)
N/A

>  <Target> (587)
NF-¦ÊB

>  <Form> (587)
free base

>  <CAS> (587)
20736-09-8

>  <URL> (587)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/04221913372D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    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
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    1.2123    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
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410    2.2305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    3.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2395    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    4.2571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  3 18  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
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 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
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (588)
4111

>  <Formula> (588)
C10H7N3O4S

>  <MolWeight> (588)
265.24528

>  <Cat> (588)
S5394

>  <Name> (588)
 Tizoxanide

>  <Target> (588)
HCV Protease

>  <Form> (588)
free base

>  <CAS> (588)
173903-47-4

>  <URL> (588)
http://selleckchem.com/products/tizoxanide.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/04221913372D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (589)
4186

>  <Formula> (589)
C15H24N2O2

>  <MolWeight> (589)
264.36326

>  <Cat> (589)
S9384

>  <Name> (589)
Sophocarpine Monohydrate

>  <Form> (589)
free base

>  <CAS> (589)
 145572-44-7

$$$$
S9385 Ligustilide.cdx
csChFnd80/04221913372D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4307    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    4.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    5.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379    6.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118    6.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (590)
4187

>  <Formula> (590)
C12H14O2

>  <MolWeight> (590)
190.23836

>  <Cat> (590)
S9385

>  <Name> (590)
Ligustilide

>  <CAS> (590)
4431-01-0

$$$$
S9411 Liensinine.cdx
csChFnd80/04221913372D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    5.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    9.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    9.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4738   10.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738   11.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   12.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549   11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   12.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   11.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   10.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   10.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   12.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   11.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    8.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    7.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6880    5.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001    6.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001    7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    8.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1127    5.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6367    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.4999    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
    6.0617    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3943    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
  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
  8 17  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
  8 21  1  6  0  0  0
  7 15  1  0  0  0  0
  2  7  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
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 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
 30 39  1  0  0  0  0
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 31 40  1  0  0  0  0
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 43 44  1  0  0  0  0
 36 43  1  0  0  0  0
 30 29  1  6  0  0  0
  4 29  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
>  <Mol_ID> (591)
4211

>  <Formula> (591)
C37H42N2O6

>  <MolWeight> (591)
610.73918

>  <Cat> (591)
S9411

>  <Name> (591)
Liensinine

>  <Form> (591)
free base

>  <CAS> (591)
2586-96-1

$$$$
S9413 Yangonin.cdx
csChFnd80/04221913372D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4874    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250    2.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    6.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6349    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.0008    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
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (592)
4213

>  <Formula> (592)
C15H14O4

>  <MolWeight> (592)
258.26926

>  <Cat> (592)
S9413

>  <Name> (592)
Yangonin

>  <Form> (592)
free base

>  <CAS> (592)
500-62-9

$$$$
S9424 Liensinine diperchlorate.cdx
csChFnd80/04221913372D

 55 58  0  0  0  0  0  0  0  0999 V2000
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    9.6901    2.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9007    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9007    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    7.8148    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 35 30  1  0  0  0  0
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 31 37  1  0  0  0  0
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 41 35  1  0  0  0  0
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 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
 46 47  2  0  0  0  0
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  3  4  2  0  0  0  0
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 51 52  2  0  0  0  0
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 51 54  2  0  0  0  0
 51 55  1  0  0  0  0
M  END
>  <Mol_ID> (593)
4223

>  <Formula> (593)
C37H44Cl2N2O14

>  <MolWeight> (593)
811.65626

>  <Cat> (593)
S9424

>  <Name> (593)
Liensinine diperchlorate

>  <Form> (593)
free base

>  <CAS> (593)
5088-90-4

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/04221913372D

 46 50  0  0  0  0  0  0  0  0999 V2000
   12.1266    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    3.5018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9159    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7717    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7912    5.0576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9824    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9156    5.5392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   19.2736    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2695    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0856    9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856   10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982    8.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
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  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
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 13  9  1  0  0  0  0
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 23 30  1  0  0  0  0
 30 27  1  0  0  0  0
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 33 44  1  0  0  0  0
 22 35  1  1  0  0  0
 26 35  1  6  0  0  0
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 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (594)
4261

>  <Formula> (594)
C38H46O8

>  <MolWeight> (594)
630.76704

>  <Cat> (594)
S9031

>  <Name> (594)
Gambogenic acid

>  <Form> (594)
free base

>  <CAS> (594)
173932-75-7

$$$$
S9043 6-Shogaol.cdx
csChFnd80/04221913372D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6240    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    4.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    4.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8857    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    4.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  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
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 13 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (595)
4265

>  <Formula> (595)
C17H24O3

>  <MolWeight> (595)
276.37066

>  <Cat> (595)
S9043

>  <Name> (595)
6-Shogaol

>  <Form> (595)
free base

>  <CAS> (595)
555-66-8

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/04221913372D

 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
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.6998    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
  1  2  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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M  END
>  <Mol_ID> (596)
4299

>  <Formula> (596)
C21H20O6

>  <MolWeight> (596)
368.3799

>  <Cat> (596)
S9080

>  <Name> (596)
Anhydroicaritin

>  <Form> (596)
free base

>  <CAS> (596)
118525-40-9

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/04221913372D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6423    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (597)
4305

>  <Formula> (597)
C18H29NO3

>  <MolWeight> (597)
307.42776

>  <Cat> (597)
S9086

>  <Name> (597)
Dihydrocapsaicin

>  <Form> (597)
free base

>  <CAS> (597)
19408-84-5

$$$$
S9102 Magnolin.cdx
csChFnd80/04221913372D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4497    4.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1257    4.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2801    5.4352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2953    3.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6801    5.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
  1 31  1  6  0  0  0
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 11  2  1  0  0  0  0
  2 32  1  6  0  0  0
  3  5  1  6  0  0  0
  6  3  1  0  0  0  0
  4  9  1  6  0  0  0
  4  7  1  0  0  0  0
 14  5  2  0  0  0  0
 15  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 21  8  1  0  0  0  0
 12  8  2  0  0  0  0
 16  9  2  0  0  0  0
 19  9  1  0  0  0  0
 12 14  1  0  0  0  0
 23 12  1  0  0  0  0
 13 15  2  0  0  0  0
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 17 16  1  0  0  0  0
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 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (598)
4321

>  <Formula> (598)
C23H28O7

>  <MolWeight> (598)
416.46422

>  <Cat> (598)
S9102

>  <Name> (598)
Magnolin

>  <CAS> (598)
31008-18-1

$$$$
S9116 Chikusetsusaponin IVa.cdx
csChFnd80/04221913372D

 60 66  0  0  0  0  0  0  0  0999 V2000
   15.3605    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1481    5.4122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3605    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (599)
4335

>  <Formula> (599)
C42H66O14

>  <MolWeight> (599)
794.96504

>  <Cat> (599)
S9116

>  <Name> (599)
Chikusetsusaponin IVa

>  <Form> (599)
free base

>  <CAS> (599)
51415-02-2

$$$$
S9118 Beta-Asarone.cdx
csChFnd80/04221913372D

 15 15  0  0  0  0  0  0  0  0999 V2000
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S9126 Schizandrol B.cdx
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M  END
>  <Mol_ID> (604)
4367

>  <Formula> (604)
C37H42N2O6

>  <MolWeight> (604)
610.73918

>  <Cat> (604)
S9150

>  <Name> (604)
Daurisoline

>  <Form> (604)
free base

>  <CAS> (604)
70553-76-3

$$$$
S9204 Oroxylin A.cdx
csChFnd80/04221913372D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (605)
4418

>  <Formula> (605)
C16H12O5

>  <MolWeight> (605)
284.26348

>  <Cat> (605)
S9204

>  <Name> (605)
Oroxylin A

>  <Form> (605)
free base

>  <CAS> (605)
480-11-5

$$$$
S9240 Isofraxidin.cdx
csChFnd80/04221913372D

 16 17  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
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M  END
>  <Mol_ID> (606)
4454

>  <Formula> (606)
C11H10O5

>  <MolWeight> (606)
222.1941

>  <Cat> (606)
S9240

>  <Name> (606)
Isofraxidin

>  <Form> (606)
free base

>  <CAS> (606)
486-21-5

$$$$
S9243 Protosappanin B.cdx
csChFnd80/04221913372D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (607)
4457

>  <Formula> (607)
C16H16O6

>  <MolWeight> (607)
304.29464

>  <Cat> (607)
S9243

>  <Name> (607)
Protosappanin B

>  <CAS> (607)
102036-29-3

$$$$
S9277 Alisol A.cdx
csChFnd80/04221913372D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (608)
4490

>  <Formula> (608)
C30H50O5

>  <MolWeight> (608)
490.715

>  <Cat> (608)
S9277

>  <Name> (608)
Alisol A

>  <Form> (608)
free base

>  <CAS> (608)
19885-10-0

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/04221913372D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (609)
4493

>  <Formula> (609)
C20H18O5

>  <MolWeight> (609)
338.35392

>  <Cat> (609)
S9280

>  <Name> (609)
Demethoxycurcumin

>  <Form> (609)
free base

>  <CAS> (609)
22608-11-3

$$$$
S9293 Isoliquiritin.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (610)
4506

>  <Formula> (610)
C21H22O9

>  <MolWeight> (610)
418.39398

>  <Cat> (610)
S9293

>  <Name> (610)
Isoliquiritin

>  <CAS> (610)
5041-81-6

$$$$
S9304 Platycodin D.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (611)
4517

>  <Formula> (611)
C57H92O28

>  <MolWeight> (611)
1225.32358

>  <Cat> (611)
S9304

>  <Name> (611)
Platycodin D

>  <Form> (611)
free base

>  <CAS> (611)
58479-68-8

$$$$
S9306 Corynoxeine.cdx
csChFnd80/04221913372D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8498    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  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    1.4001    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    1.4000    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
    1.2124    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4001    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
  5  6  1  0  0  0  0
  3  6  1  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  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  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19  1  1  1  0  0  0
 19  4  1  0  0  0  0
 21 22  1  0  0  0  0
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 28 27  1  0  0  0  0
 28 23  2  0  0  0  0
 28 21  1  0  0  0  0
  4 29  1  6  0  0  0
M  END
>  <Mol_ID> (612)
4519

>  <Formula> (612)
C22H26N2O4

>  <MolWeight> (612)
382.45284

>  <Cat> (612)
S9306

>  <Name> (612)
Corynoxeine

>  <Form> (612)
free base

>  <CAS> (612)
630-94-4

$$$$
S9309 Micheliolide.cdx
csChFnd80/04221913372D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.2192    3.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5240    1.4247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5624    3.6315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0258    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    5.0417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8130    0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0607    2.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  5  2  1  1  0  0  0
  3 15  2  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
  5  9  1  0  0  0  0
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  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
  8 18  1  1  0  0  0
  4 19  1  1  0  0  0
  6 20  1  6  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (613)
4522

>  <Formula> (613)
C15H20O3

>  <MolWeight> (613)
248.3175

>  <Cat> (613)
S9309

>  <Name> (613)
Micheliolide

>  <Form> (613)
free base

>  <CAS> (613)
68370-47-8

$$$$
S9310 Isorhychophylline.cdx
csChFnd80/04221913372D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6615    3.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930    7.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    7.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    6.1265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0020    6.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    6.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    4.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3126    2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8286    4.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8319    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6188    2.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7719    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 11  2  0  0  0  0
 10  8  2  0  0  0  0
  8  5  1  0  0  0  0
 12 17  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
  4  9  1  6  0  0  0
 15 18  1  1  0  0  0
  4 13  1  0  0  0  0
 16 19  1  6  0  0  0
  2  3  1  0  0  0  0
 13 20  1  6  0  0  0
  5  6  2  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 18 22  2  0  0  0  0
 11  1  1  0  0  0  0
 19 23  1  0  0  0  0
  1  9  1  0  0  0  0
 18 24  1  0  0  0  0
  4 10  1  1  0  0  0
 24 25  1  0  0  0  0
  4  3  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 22 27  1  0  0  0  0
 12  2  1  0  0  0  0
 27 28  1  0  0  0  0
  6  7  1  0  0  0  0
 24 29  2  0  0  0  0
M  END
>  <Mol_ID> (614)
4523

>  <Formula> (614)
C22H28N2O4

>  <MolWeight> (614)
384.46872

>  <Cat> (614)
S9310

>  <Name> (614)
Isorhychophylline

>  <Form> (614)
free base

>  <CAS> (614)
1811243

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/04221913372D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2041    1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    2.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    4.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  2  0  0  0  0
  2  5  1  0  0  0  0
 14  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  4 19  1  6  0  0  0
  6  7  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
  9  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  1  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (615)
4527

>  <Formula> (615)
C15H20O2

>  <MolWeight> (615)
232.3181

>  <Cat> (615)
S9314

>  <Name> (615)
Atractylenolide II

>  <Form> (615)
free base

>  <CAS> (615)
73069-14-4

$$$$
S5416 Metyrapone.cdx
csChFnd80/04221913372D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8468    0.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4343    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  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
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  5 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (616)
4591

>  <Formula> (616)
C14H14N2O

>  <MolWeight> (616)
226.27376

>  <Cat> (616)
S5416

>  <Name> (616)
Metyrapone

>  <Target> (616)
"Cytochrome P450
Autophagy"

>  <Form> (616)
free base

>  <CAS> (616)
54-36-4

>  <URL> (616)
http://selleckchem.com/products/.html

$$$$
S5450 Sofalcone.cdx
csChFnd80/04221913372D

 33 34  0  0  0  0  0  0  0  0999 V2000
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    8.4850    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    4.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9095    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8504    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (617)
4592

>  <Formula> (617)
C27H30O6

>  <MolWeight> (617)
450.5235

>  <Cat> (617)
S5450

>  <Name> (617)
Sofalcone

>  <Target> (617)
Autophagy

>  <Form> (617)
free base

>  <CAS> (617)
64506-49-6

>  <URL> (617)
http://selleckchem.com/products/.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/04221913372D

 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
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    7.5892    5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6463    1.3834    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> (618)
4610

>  <Formula> (618)
C14H9N4NaO5

>  <MolWeight> (618)
336.23483

>  <Cat> (618)
S5478

>  <Name> (618)
Dantrolene sodium

>  <Synonyms> (618)
"sodium;3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-oxo-4H-imidazol-2-olate
DANTROLENE S

>  <Target> (618)
calcium channel

>  <Form> (618)
free base

>  <CAS> (618)
14663-23-1

>  <URL> (618)
http://selleckchem.com/products/.html

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/04221913372D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0560    2.1547    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 16  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <Mol_ID> (619)
4621

>  <Formula> (619)
C14H22ClN3O5

>  <MolWeight> (619)
347.79458

>  <Cat> (619)
S9047

>  <Name> (619)
Leonurine Hydrochloride

>  <Form> (619)
free base

>  <CAS> (619)
24735-18-0

$$$$
S9027 Corynoxine.cdx
csChFnd80/04221913372D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.4653    7.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8958    5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  1  1  0  0  0  0
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 11  4  1  0  0  0  0
 16  4  2  0  0  0  0
 13  5  1  0  0  0  0
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  6 10  1  0  0  0  0
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 14  7  1  0  0  0  0
 10  8  2  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 17 11  2  0  0  0  0
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 25 22  1  0  0  0  0
 27 26  1  0  0  0  0
  3 28  1  6  0  0  0
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M  END
>  <Mol_ID> (620)
4622

>  <Formula> (620)
C22H28N2O4

>  <MolWeight> (620)
384.46872

>  <Cat> (620)
S9027

>  <Name> (620)
Corynoxine

>  <Form> (620)
free base

>  <CAS> (620)
6877-32-3

$$$$
S9041 Corosolic acid.cdx
csChFnd80/04221913372D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2808    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0640    3.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (621)
4625

>  <Formula> (621)
C30H48O4

>  <MolWeight> (621)
472.69972

>  <Cat> (621)
S9041

>  <Name> (621)
Corosolic acid

>  <Form> (621)
free base

>  <CAS> (621)
4547-24-4

$$$$
S9044 Ginsenoside F2.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (622)
4635

>  <Formula> (622)
C42H72O13

>  <MolWeight> (622)
785.01328

>  <Cat> (622)
S9044

>  <Name> (622)
Ginsenoside F2

>  <Form> (622)
free base

>  <CAS> (622)
62025-49-4

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (623)
4693

>  <Formula> (623)
C22H27Cl2N7O2S

>  <MolWeight> (623)
524.46648

>  <Cat> (623)
S5254

>  <Name> (623)
Dasatinib hydrochloride

>  <Synonyms> (623)
BMS 354825 hydrochloride

>  <Target> (623)
Abl/Src

>  <Form> (623)
hydrochloride 

>  <CAS> (623)
854001-07-3

>  <URL> (623)
http://selleckchem.com/products/.html

$$$$
S5565 Triflupromazine hydrochloride.cdx
csChFnd80/04221913372D

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M  END
>  <Mol_ID> (624)
4715

>  <Formula> (624)
C18H20ClF3N2S

>  <MolWeight> (624)
388.8780096

>  <Cat> (624)
S5565

>  <Name> (624)
Triflupromazine hydrochloride

>  <Target> (624)
D1/D2 receptor

>  <CAS> (624)
1098-60-8

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/04221913372D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 12  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (625)
4718

>  <Formula> (625)
C20H21N3O2

>  <MolWeight> (625)
335.39964

>  <Cat> (625)
S8049

>  <Name> (625)
Tubastatin A

>  <Target> (625)
others

>  <CAS> (625)
1252003-15-8

>  <URL> (625)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/04221913372D

 49 54  0  0  0  0  0  0  0  0999 V2000
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 31 35  2  0  0  0  0
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 35 39  1  0  0  0  0
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 37 40  2  0  0  0  0
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M  END
>  <Mol_ID> (626)
4724

>  <Formula> (626)
C33H44BrN5O8S

>  <MolWeight> (626)
750.70016

>  <Cat> (626)
S4309

>  <Name> (626)
Bromocriptine Mesylate

>  <Synonyms> (626)
N/A

>  <Target> (626)
Others

>  <Form> (626)
Mesylate

>  <CAS> (626)
22260-51-1

>  <URL> (626)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/04221913372D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
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M  END
>  <Mol_ID> (627)
4757

>  <Formula> (627)
C14H14O3

>  <MolWeight> (627)
230.25916

>  <Cat> (627)
S5177

>  <Name> (627)
Naproxen

>  <Synonyms> (627)
N/A

>  <Target> (627)
COX

>  <Form> (627)
Free Base

>  <CAS> (627)
22204-53-1

>  <URL> (627)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/04221913372D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 17 14  1  0  0  0  0
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 25 13  1  0  0  0  0
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M  END
>  <Mol_ID> (628)
4760

>  <Formula> (628)
C18H21ClN2O4S

>  <MolWeight> (628)
396.88834

>  <Cat> (628)
S5182

>  <Name> (628)
GSK4112

>  <Synonyms> (628)
N/A

>  <Target> (628)
Others

>  <Form> (628)
Free Base

>  <CAS> (628)
1216744-19-2

>  <URL> (628)
http://www.selleckchem.com/products/gsk4112.html

$$$$

csChFnd80/04221913372D

 44 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (629)
4812

>  <Formula> (629)
C26H52N6O11S

>  <MolWeight> (629)
656.78968

>  <Cat> (629)
S5742

>  <Name> (629)
Deferoxamine mesylate

>  <Synonyms> (629)
desferrioxamine B

>  <Target> (629)
Others

>  <Form> (629)
mesylate

>  <CAS> (629)
138-14-7

>  <URL> (629)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/04221913372D

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 10  1  1  0  0  0  0
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M  END
>  <Mol_ID> (630)
4836

>  <Formula> (630)
C30H53N3O6

>  <MolWeight> (630)
551.75832

>  <Cat> (630)
S5767

>  <Name> (630)
Aliskiren

>  <Synonyms> (630)
N/A

>  <Target> (630)
Others

>  <Form> (630)
Free Base

>  <CAS> (630)
173334-57-1

>  <URL> (630)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/04221913372D

 39 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (631)
4851

>  <Formula> (631)
C31H44N2O5S

>  <MolWeight> (631)
556.75646

>  <Cat> (631)
S5787

>  <Name> (631)
Dronedarone

>  <Synonyms> (631)
SR33589

>  <Target> (631)
Others

>  <Form> (631)
Free Base

>  <CAS> (631)
141626-36-0

>  <URL> (631)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/04221913372D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (632)
4852

>  <Formula> (632)
C16H17BrN2S

>  <MolWeight> (632)
349.28858

>  <Cat> (632)
S5791

>  <Name> (632)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (632)
N/A

>  <Target> (632)
p53

>  <Form> (632)
hydrobromide 

>  <CAS> (632)
511296-88-1

>  <URL> (632)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/04221913372D

 10  8  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (633)
4867

>  <Formula> (633)
C5H10ClN3S

>  <MolWeight> (633)
179.671

>  <Cat> (633)
S5811

>  <Name> (633)
Kevetrin hydrochloride

>  <Synonyms> (633)
Thioureidobutyronitrile HCl

>  <Target> (633)
p53

>  <Form> (633)
hydrochloride

>  <CAS> (633)
66592-89-0

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

$$$$

csChFnd80/04221913372D

 35 38  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  8  1  0  0  0  0
  3 35  1  1  0  0  0
  4  9  1  0  0  0  0
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  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
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 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> (634)
4897

>  <Formula> (634)
C26H37N5O2

>  <MolWeight> (634)
451.60428

>  <Cat> (634)
S5842

>  <Name> (634)
Cabergoline

>  <Synonyms> (634)
FCE-21336

>  <Target> (634)
Dopamine Receptor

>  <Form> (634)
Free Base

>  <CAS> (634)
81409-90-7

>  <URL> (634)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/04221913372D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  6 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 16  8  2  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 21 10  1  0  0  0  0
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 25 14  1  0  0  0  0
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 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (635)
4934

>  <Formula> (635)
C24H24N2O3

>  <MolWeight> (635)
388.45896

>  <Cat> (635)
S5920

>  <Name> (635)
CA-5f

>  <Synonyms> (635)
N/A

>  <Target> (635)
Autophagy

>  <Form> (635)
Free Base

>  <CAS> (635)
1370032-19-1

>  <URL> (635)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/04221913372D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 28 30  2  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <Mol_ID> (636)
4960

>  <Formula> (636)
C24H18ClN3O3

>  <MolWeight> (636)
431.87102

>  <Cat> (636)
S8654

>  <Name> (636)
ex229 (compound 991)

>  <Synonyms> (636)
N/A

>  <Target> (636)
AMPK

>  <Form> (636)
Free Base

>  <CAS> (636)
1219739-36-2

>  <URL> (636)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/04221913372D

 42 48  0  0  0  0  0  0  0  0999 V2000
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2130033-55-3

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Free Base

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1807988-47-1

>  <URL> (638)
http://www.selleckchem.com/products/iitz-01.html

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N/A

>  <Target> (639)
ERK

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>  <CAS> (639)
1621999-82-3

>  <URL> (639)
http://www.selleckchem.com/products/cc-90003.html

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1219737-12-8

>  <URL> (640)
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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  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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 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
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (641)
5063

>  <Formula> (641)
C10H8O5

>  <MolWeight> (641)
208.16752

>  <Cat> (641)
S9503

>  <Name> (641)
Fraxetin

>  <Synonyms> (641)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (641)
Others

>  <Form> (641)
free base

>  <CAS> (641)
574-84-5

>  <URL> (641)
http://selleckchem.com/products/.html

$$$$
