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852808-04-9

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http://www.selleckchem.com/products/ABT-737.html

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untitled.cdx
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>  <Mol_ID> (2)
2

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C21H18FN5O

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PDGFR, VEGFR

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796967-16-3

>  <URL> (2)
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$$$$
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PARP 

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912444-00-9

>  <URL> (3)
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$$$$
azd6244.cdx
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>  <Cat> (4)
S1008

>  <Name> (4)
AZD6244 (Selumetinib)

>  <Synonyms> (4)
ARRY-142886 

>  <Target> (4)
MEK

>  <Form> (4)
Free Base

>  <CAS> (4)
606143-52-6

>  <URL> (4)
http://www.selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
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>  <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

$$$$
CI1040.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (6)
11

>  <Formula> (6)
C17H14ClF2IN2O2

>  <MolWeight> (6)
478.6595364

>  <Cat> (6)
S1020

>  <Name> (6)
CI-1040 (PD184352)

>  <Synonyms> (6)
N/A 

>  <Target> (6)
MEK 

>  <Form> (6)
Free Base

>  <CAS> (6)
212631-79-3

>  <URL> (6)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

$$$$
Dasatinib.cdx
csChFnd80/07292009152D

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>  <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
csChFnd80/07292009152D

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>  <Mol_ID> (8)
15

>  <Formula> (8)
C22H24ClFN4O3

>  <MolWeight> (8)
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>  <Cat> (8)
S1025

>  <Name> (8)
Gefitinib (ZD1839)

>  <Synonyms> (8)
N/A

>  <Target> (8)
EGFR

>  <Form> (8)
Free Base

>  <CAS> (8)
184475-35-2

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

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (9)
17

>  <Formula> (9)
C43H42ClFN4O10S3

>  <MolWeight> (9)
925.4607832

>  <Cat> (9)
S1028

>  <Name> (9)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (9)
GW-57201

>  <Target> (9)
EGFR, HER2

>  <Form> (9)
Ditosylat

>  <CAS> (9)
388082-77-7

>  <URL> (9)
http://www.selleckchem.com/products/Lapatinib-Ditosylate.html

$$$$
untitled.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (10)
18

>  <Formula> (10)
C13H13N3O3

>  <MolWeight> (10)
259.26062

>  <Cat> (10)
S1029

>  <Name> (10)
Lenalidomide (CC-5013)

>  <Synonyms> (10)
CC-5013

>  <Target> (10)
TNF-alpha

>  <Form> (10)
Free Base

>  <CAS> (10)
191732-72-6

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

$$$$
untitled.cdx
csChFnd80/07292009152D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (11)
19

>  <Formula> (11)
C21H23N3O2

>  <MolWeight> (11)
349.42622

>  <Cat> (11)
S1030

>  <Name> (11)
Panobinostat (LBH589)

>  <Synonyms> (11)
N/A 

>  <Target> (11)
HDAC 

>  <Form> (11)
Free Base

>  <CAS> (11)
404950-80-7

>  <URL> (11)
http://www.selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (12)
23

>  <Formula> (12)
C16H14F3IN2O4

>  <MolWeight> (12)
482.1930396

>  <Cat> (12)
S1036

>  <Name> (12)
PD0325901

>  <Synonyms> (12)
N/A

>  <Target> (12)
MEK 

>  <Form> (12)
Free Base

>  <CAS> (12)
391210-10-9

>  <URL> (12)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
AR-42.cdx
csChFnd80/07292009152D

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AR-42 (HDAC-42)

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HDAC 

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Free Base

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935881-37-1

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http://www.selleckchem.com/products/AR-42-HDAC-42.html

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1.cdx
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PI-103

>  <Synonyms> (14)
N/A

>  <Target> (14)
DNA-PK, PI3K, mTOR

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Free Base

>  <CAS> (14)
371935-74-9

>  <URL> (14)
http://www.selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (15)
27

>  <Formula> (15)
C51H79NO13

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>  <Cat> (15)
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>  <Name> (15)
Rapamycin (Sirolimus)

>  <Synonyms> (15)
N/A 

>  <Target> (15)
mTOR 

>  <Form> (15)
Free Base

>  <CAS> (15)
53123-88-9

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

$$$$

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M  END
>  <Mol_ID> (16)
28

>  <Formula> (16)
C28H24ClF3N4O6S

>  <MolWeight> (16)
637.0265696

>  <Cat> (16)
S1040

>  <Name> (16)
Sorafenib Tosylate

>  <Synonyms> (16)
Bay 43-9006 

>  <Target> (16)
VEGFR, PDGFR, Raf

>  <Form> (16)
Tosylate

>  <CAS> (16)
475207-59-1

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

$$$$

csChFnd80/07292009152D

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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 10  5  1  0  0  0  0
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 10 12  2  0  0  0  0
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 17 13  2  0  0  0  0
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 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
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M  END
>  <Mol_ID> (17)
30

>  <Formula> (17)
C26H33FN4O7

>  <MolWeight> (17)
532.5612232

>  <Cat> (17)
S1042

>  <Name> (17)
Sunitinib Malate

>  <Synonyms> (17)
N/A

>  <Target> (17)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (17)
Malate

>  <CAS> (17)
341031-54-7

>  <URL> (17)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/07292009152D

 20 19  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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 16 18  1  1  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (18)
33

>  <Formula> (18)
C14H23Cl2N3O

>  <MolWeight> (18)
320.25792

>  <Cat> (18)
S1049

>  <Name> (18)
Y-27632 2HCl

>  <Synonyms> (18)
N/A

>  <Target> (18)
ROCK

>  <Form> (18)
Dihydrochloride

>  <CAS> (18)
129830-38-2

>  <URL> (18)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/07292009152D

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 10 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (19)
34

>  <Formula> (19)
C19H20N4O2S2

>  <MolWeight> (19)
400.5177

>  <Cat> (19)
S1052

>  <Name> (19)
Elesclomol (STA-4783)

>  <Synonyms> (19)
STA-4783

>  <Target> (19)
HSP

>  <Form> (19)
Free Base

>  <CAS> (19)
488832-69-5

>  <URL> (19)
http://www.selleckchem.com/products/Elesclomol.html

$$$$
untitled.cdx
csChFnd80/07292009152D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (20)
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>  <Formula> (20)
C21H20N4O3

>  <MolWeight> (20)
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Entinostat (MS-275, SNDX-275)

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SNDX-275

>  <Target> (20)
HDAC 

>  <Form> (20)
Free Base

>  <CAS> (20)
209783-80-2

>  <URL> (20)
http://www.selleckchem.com/products/MS-275.html

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untitled.cdx
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>  <Mol_ID> (21)
36

>  <Formula> (21)
C32H29N5O2

>  <MolWeight> (21)
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>  <Cat> (21)
S1055

>  <Name> (21)
Enzastaurin (LY317615)

>  <Synonyms> (21)
N/A 

>  <Target> (21)
PKC 

>  <Form> (21)
Free Base

>  <CAS> (21)
170364-57-5

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

$$$$
1.cdx
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>  <Mol_ID> (22)
37

>  <Formula> (22)
C21H23N3O4S

>  <MolWeight> (22)
413.49002

>  <Cat> (22)
S1057

>  <Name> (22)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (22)
N/A 

>  <Target> (22)
Bcl-2 

>  <Form> (22)
Mesylate

>  <CAS> (22)
803712-79-0

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

$$$$
nutlin-3.cdx
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>  <Mol_ID> (23)
39

>  <Formula> (23)
C30H30Cl2N4O4

>  <MolWeight> (23)
581.4896

>  <Cat> (23)
S1061

>  <Name> (23)
Nutlin-3

>  <Synonyms> (23)
N/A

>  <Target> (23)
Mdm2

>  <Form> (23)
Free Base

>  <CAS> (23)
548472-68-0

>  <URL> (23)
http://www.selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (24)
40

>  <Formula> (24)
C28H30N6OS

>  <MolWeight> (24)
498.6424

>  <Cat> (24)
S1064

>  <Name> (24)
Masitinib (AB1010)

>  <Synonyms> (24)
N/A 

>  <Target> (24)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (24)
Free Base

>  <CAS> (24)
790299-79-5

>  <URL> (24)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (25)
41

>  <Formula> (25)
C23H27N7O3S2

>  <MolWeight> (25)
513.63558

>  <Cat> (25)
S1065

>  <Name> (25)
Pictilisib (GDC-0941)

>  <Synonyms> (25)
RG7321

>  <Target> (25)
PI3K 

>  <Form> (25)
Free Base

>  <CAS> (25)
957054-30-7

>  <URL> (25)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
NVP-AUY922 .cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (26)
43

>  <Formula> (26)
C26H31N3O5

>  <MolWeight> (26)
465.54144

>  <Cat> (26)
S1069

>  <Name> (26)
Luminespib (AUY-922, NVP-AUY922)

>  <Synonyms> (26)
VER-52296

>  <Target> (26)
HSP

>  <Form> (26)
Free Base

>  <CAS> (26)
747412-49-3

>  <URL> (26)
http://www.selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (27)
44

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C19H21F2N7O2

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S1072

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ZSTK474

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N/A

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PI3K 

>  <Form> (27)
Free Base

>  <CAS> (27)
475110-96-4

>  <URL> (27)
http://www.selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (28)
45

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C19H12Cl2N2O2

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371.21678

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S1075

>  <Name> (28)
SB 216763

>  <Synonyms> (28)
N/A

>  <Target> (28)
GSK-3 

>  <Form> (28)
Free Base

>  <CAS> (28)
280744-09-4

>  <URL> (28)
http://www.selleckchem.com/products/SB-216763.html

$$$$
1.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (29)
47

>  <Formula> (29)
C20H14FN3O

>  <MolWeight> (29)
331.3430632

>  <Cat> (29)
S1077

>  <Name> (29)
SB202190 (FHPI)

>  <Synonyms> (29)
N/A

>  <Target> (29)
p38 MAPK 

>  <Form> (29)
Free Base

>  <CAS> (29)
152121-30-7

>  <URL> (29)
http://www.selleckchem.com/products/SB-202190.html

$$$$

csChFnd80/07292009152D

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>  <Mol_ID> (30)
48

>  <Formula> (30)
C25H23Cl2N5O

>  <MolWeight> (30)
480.38902

>  <Cat> (30)
S1078

>  <Name> (30)
MK-2206 dihydrochloride

>  <Synonyms> (30)
N/A

>  <Target> (30)
Akt

>  <Form> (30)
Dihydrochloride

>  <CAS> (30)
1032350-13-2

>  <URL> (30)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (31)
49

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C28H30ClN5O4S

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568.0869

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S1080

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SU11274

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IGF-1R

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475488-23-4

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HDAC 

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Free Base

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783355-60-2

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http://www.selleckchem.com/products/PCI-24781.html

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VEGFR, c-Kit, Flt

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212141-51-0

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154447-36-6

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742112-33-0

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>  <Mol_ID> (40)
70

>  <Formula> (40)
C28H39N7O3

>  <MolWeight> (40)
521.65436

>  <Cat> (40)
S1109

>  <Name> (40)
BI 2536

>  <Synonyms> (40)
N/A

>  <Target> (40)
PLK

>  <Form> (40)
Free Base

>  <CAS> (40)
755038-02-9

>  <URL> (40)
http://www.selleckchem.com/products/BI-2536.html

$$$$
Everolimus.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (41)
74

>  <Formula> (41)
C53H83NO14

>  <MolWeight> (41)
958.22442

>  <Cat> (41)
S1120

>  <Name> (41)
Everolimus (RAD001)

>  <Synonyms> (41)
Certican, Zortress, Afinitor

>  <Target> (41)
mTOR

>  <Form> (41)
Free Base

>  <CAS> (41)
159351-69-6

>  <URL> (41)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
TW 37.cdx
csChFnd80/07292009152D

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877877-35-5

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http://www.selleckchem.com/products/TW-37.html

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N/A 

>  <Target> (43)
HDAC 

>  <Form> (43)
Free Base

>  <CAS> (43)
726169-73-9

>  <URL> (43)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

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>  <Formula> (44)
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MLN8237 (Alisertib)

>  <Synonyms> (44)
Alisertib

>  <Target> (44)
Aurora Kinase

>  <Form> (44)
Free Base

>  <CAS> (44)
1028486-01-2

>  <URL> (44)
http://www.selleckchem.com/products/MLN8237.html

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80

>  <Formula> (45)
C28H24FN3O5

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>  <Cat> (45)
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>  <Name> (45)
Cabozantinib (XL184, BMS-907351)

>  <Synonyms> (45)
N/A

>  <Target> (45)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (45)
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>  <CAS> (45)
849217-68-1

>  <URL> (45)
http://www.selleckchem.com/products/XL184.html

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81

>  <Formula> (46)
C19H23N7O2

>  <MolWeight> (46)
381.43162

>  <Cat> (46)
S1134

>  <Name> (46)
AT9283

>  <Synonyms> (46)
N/A

>  <Target> (46)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (46)
Free Base

>  <CAS> (46)
896466-04-9

>  <URL> (46)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (47)
84

>  <Formula> (47)
C31H43N3O8

>  <MolWeight> (47)
585.68842

>  <Cat> (47)
S1141

>  <Name> (47)
17-AAG (Tanespimycin)

>  <Synonyms> (47)
N/A 

>  <Target> (47)
HSP

>  <Form> (47)
Free Base

>  <CAS> (47)
75747-14-7

>  <URL> (47)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
17-DMAG.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (48)
86

>  <Formula> (48)
C32H49ClN4O8

>  <MolWeight> (48)
653.20646

>  <Cat> (48)
S1142

>  <Name> (48)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (48)
NSC 707545 

>  <Target> (48)
HSP

>  <Form> (48)
Hydrochloride

>  <CAS> (48)
467214-21-7

>  <URL> (48)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
AG-490.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (49)
87

>  <Formula> (49)
C17H14N2O3

>  <MolWeight> (49)
294.30466

>  <Cat> (49)
S1143

>  <Name> (49)
AG-490 (Tyrphostin B42)

>  <Synonyms> (49)
N/A

>  <Target> (49)
JAK, EGFR

>  <Form> (49)
Free Base

>  <CAS> (49)
133550-30-8 

>  <URL> (49)
http://www.selleckchem.com/products/AG-490.html

$$$$
untitled.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (50)
89

>  <Formula> (50)
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>  <Synonyms> (50)
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>  <Target> (50)
CDK 

>  <Form> (50)
Free Base

>  <CAS> (50)
345627-80-7

>  <URL> (50)
http://www.selleckchem.com/products/SNS-032.html

$$$$
Docetaxel.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (51)
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>  <Formula> (51)
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>  <MolWeight> (51)
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>  <Cat> (51)
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>  <Name> (51)
Docetaxel (Taxotere)

>  <Synonyms> (51)
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>  <Target> (51)
Microtubule Associated

>  <Form> (51)
Free Base

>  <CAS> (51)
114977-28-5

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

$$$$
Paclitaxel.cdx
csChFnd80/07292009152D

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Free Base

>  <CAS> (52)
33069-62-4

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

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Capecitabine.cdx
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Capecitabine (Xeloda)

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DNA/RNA Synthesis

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Free Base

>  <CAS> (53)
154361-50-9

>  <URL> (53)
http://www.selleckchem.com/products/Capecitabine(Xeloda).html

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untitled.cdx
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C21H20N4

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JNJ 26854165 (Serdemetan)

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N/A 

>  <Target> (54)
p53 

>  <Form> (54)
Free Base

>  <CAS> (54)
881202-45-5

>  <URL> (54)
http://www.selleckchem.com/products/JNJ-26854165.html

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107

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C21H15ClF4N4O3

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482.8154128

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Regorafenib (BAY 73-4506)

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BAY 73-4506

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c-Kit, Raf, VEGFR

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Free Base

>  <CAS> (55)
755037-03-7

>  <URL> (55)
http://www.selleckchem.com/products/BAY-73-4506.html

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Flt, Aurora Kinase, VEGFR

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934353-76-1

>  <URL> (56)
http://www.selleckchem.com/products/ENMD-2076.html

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>  <Mol_ID> (57)
112

>  <Formula> (57)
C37H48N6O5S2

>  <MolWeight> (57)
720.94422

>  <Cat> (57)
S1185

>  <Name> (57)
Ritonavir

>  <Synonyms> (57)
Norvir, Norvir Softgel

>  <Target> (57)
HIV Protease

>  <Form> (57)
Free Base

>  <CAS> (57)
155213-67-5

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

$$$$
BIBR1532.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (58)
114

>  <Formula> (58)
C21H17NO3

>  <MolWeight> (58)
331.36458

>  <Cat> (58)
S1186

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BIBR1532

>  <Synonyms> (58)
N/A

>  <Target> (58)
Telomerase

>  <Form> (58)
Free Base

>  <CAS> (58)
321674-73-1

>  <URL> (58)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Fulvestrant.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (59)
118

>  <Formula> (59)
C32H47F5O3S

>  <MolWeight> (59)
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>  <Cat> (59)
S1191

>  <Name> (59)
Fulvestrant (Faslodex)

>  <Synonyms> (59)
N/A 

>  <Target> (59)
Estrogen/progestogen Receptor

>  <Form> (59)
Free Base

>  <CAS> (59)
129453-61-8

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

$$$$
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csChFnd80/07292009152D

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M  END
>  <Mol_ID> (60)
119

>  <Formula> (60)
C21H22N4O6S

>  <MolWeight> (60)
458.48758

>  <Cat> (60)
S1192

>  <Name> (60)
Raltitrexed (Tomudex)

>  <Synonyms> (60)
N/A 

>  <Target> (60)
DNA/RNA Synthesis

>  <Form> (60)
Free Base

>  <CAS> (60)
112887-68-0

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

$$$$
Cladribine.cdx
csChFnd80/07292009152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2755    1.2147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  2 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (61)
122

>  <Formula> (61)
C10H12ClN5O3

>  <MolWeight> (61)
285.68698

>  <Cat> (61)
S1199

>  <Name> (61)
Cladribine

>  <Synonyms> (61)
Leustatin

>  <Target> (61)
DNA/RNA Synthesis

>  <Form> (61)
Free Base

>  <CAS> (61)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/07292009152D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (62)
123

>  <Formula> (62)
C8H12N4O4

>  <MolWeight> (62)
228.20528

>  <Cat> (62)
S1200

>  <Name> (62)
Decitabine

>  <Synonyms> (62)
Dacogen

>  <Target> (62)
DNA/RNA Synthesis

>  <Form> (62)
Free Base

>  <CAS> (62)
2353-33-5

>  <URL> (62)
http://www.selleckchem.com/products/Decitabine.html

$$$$
Dutasteride.cdx
csChFnd80/07292009152D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
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 10 40  1  6  0  0  0
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M  END
>  <Mol_ID> (63)
124

>  <Formula> (63)
C27H30F6N2O2

>  <MolWeight> (63)
528.5297192

>  <Cat> (63)
S1202

>  <Name> (63)
Dutasteride

>  <Synonyms> (63)
Avodart

>  <Target> (63)
5-alpha Reductase

>  <Form> (63)
Free Base

>  <CAS> (63)
164656-23-9

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/07292009152D

 41 44  0  0  0  0  0  0  0  0999 V2000
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 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (64)
126

>  <Formula> (64)
C27H30ClNO11

>  <MolWeight> (64)
579.9802

>  <Cat> (64)
S1208

>  <Name> (64)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (64)
N/A 

>  <Target> (64)
Topoisomerase

>  <Form> (64)
Hydrochloride

>  <CAS> (64)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/07292009152D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (65)
127

>  <Formula> (65)
C4H3FN2O2

>  <MolWeight> (65)
130.0772232

>  <Cat> (65)
S1209

>  <Name> (65)
Adrucil (Fluorouracil)

>  <Synonyms> (65)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (65)
DNA/RNA Synthesis

>  <Form> (65)
Free Base

>  <CAS> (65)
51-21-8

>  <URL> (65)
http://www.selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/07292009152D

 33 35  0  0  0  0  0  0  0  0999 V2000
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   13.3621    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9994    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 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
 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
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (66)
128

>  <Formula> (66)
C20H22N8O5

>  <MolWeight> (66)
454.43928

>  <Cat> (66)
S1210

>  <Name> (66)
Abitrexate (Methotrexate)

>  <Synonyms> (66)
Methotrexate, Rheumatrex, Trexall

>  <Target> (66)
DHFR

>  <Form> (66)
Free Base

>  <CAS> (66)
21672

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/07292009152D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (67)
129

>  <Formula> (67)
C16H22Cl3N3O2

>  <MolWeight> (67)
394.72378

>  <Cat> (67)
S1212

>  <Name> (67)
Bendamustine HCL 

>  <Synonyms> (67)
Ribomustin, Treanda, SDX-105

>  <Target> (67)
DNA/RNA Synthesis

>  <Form> (67)
Hydrochloride

>  <CAS> (67)
3543-75-7

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

$$$$
Arranon (Nelarabine).cdx
csChFnd80/07292009152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.5474    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (68)
130

>  <Formula> (68)
C11H15N5O5

>  <MolWeight> (68)
297.2673

>  <Cat> (68)
S1213

>  <Name> (68)
Nelarabine (Arranon)

>  <Synonyms> (68)
Arranon

>  <Target> (68)
DNA/RNA Synthesis 

>  <Form> (68)
Free Base

>  <CAS> (68)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/07292009152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (69)
131

>  <Formula> (69)
C10H11ClFN5O3

>  <MolWeight> (69)
303.6774432

>  <Cat> (69)
S1218

>  <Name> (69)
Clofarabine

>  <Synonyms> (69)
Clolar, Evoltra

>  <Target> (69)
DNA/RNA Synthesis

>  <Form> (69)
Free Base

>  <CAS> (69)
123318-82-1

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

$$$$
OSI-930.cdx
csChFnd80/07292009152D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (70)
132

>  <Formula> (70)
C22H16F3N3O2S

>  <MolWeight> (70)
443.4415496

>  <Cat> (70)
S1220

>  <Name> (70)
OSI-930

>  <Synonyms> (70)
N/A

>  <Target> (70)
c-Kit, VEGFR

>  <Form> (70)
Free Base

>  <CAS> (70)
728033-96-3

>  <URL> (70)
http://www.selleckchem.com/products/OSI-930.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (71)
134

>  <Formula> (71)
C27H30ClNO11

>  <MolWeight> (71)
579.9802

>  <Cat> (71)
S1223

>  <Name> (71)
Epirubicin Hydrochloride

>  <Synonyms> (71)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (71)
Topoisomerase 

>  <Form> (71)
Hydrochloride

>  <CAS> (71)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (72)
135

>  <Formula> (72)
C29H32O13

>  <MolWeight> (72)
588.55658

>  <Cat> (72)
S1225

>  <Name> (72)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (72)
Vepesid 

>  <Target> (72)
Topoisomerase

>  <Form> (72)
Free Base

>  <CAS> (72)
33419-42-0

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (73)
138

>  <Formula> (73)
C10H13FN5O7P

>  <MolWeight> (73)
365.2116842

>  <Cat> (73)
S1229

>  <Name> (73)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (73)
N/A 

>  <Target> (73)
DNA/RNA Synthesis

>  <Form> (73)
Phosphate

>  <CAS> (73)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/07292009152D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (74)
139

>  <Formula> (74)
C23H24ClN3O5

>  <MolWeight> (74)
457.90676

>  <Cat> (74)
S1231

>  <Name> (74)
Topotecan HCl

>  <Synonyms> (74)
Hycamtin, NSC 609699

>  <Target> (74)
Topoisomerase 

>  <Form> (74)
Hydrochloride

>  <CAS> (74)
119413-54-6

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/07292009152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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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
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (75)
140

>  <Formula> (75)
C19H26O3

>  <MolWeight> (75)
302.40794

>  <Cat> (75)
S1233

>  <Name> (75)
2-Methoxyestradiol

>  <Synonyms> (75)
2-ME2

>  <Target> (75)
HIF

>  <Form> (75)
Free Base

>  <CAS> (75)
362-07-2

>  <URL> (75)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/07292009152D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (76)
142

>  <Formula> (76)
C6H6N6O2

>  <MolWeight> (76)
194.15084

>  <Cat> (76)
S1237

>  <Name> (76)
Temozolomide

>  <Synonyms> (76)
Methazolastone, Temodar, Temodal

>  <Target> (76)
DNA/RNA Synthesis

>  <Form> (76)
Free Base

>  <CAS> (76)
85622-93-1

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

$$$$
MP-470.cdx
csChFnd80/07292009152D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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 29 24  1  0  0  0  0
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M  END
>  <Mol_ID> (77)
144

>  <Formula> (77)
C23H21N5O3S

>  <MolWeight> (77)
447.50954

>  <Cat> (77)
S1244

>  <Name> (77)
Amuvatinib (MP-470)

>  <Synonyms> (77)
N/A 

>  <Target> (77)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (77)
Free Base

>  <CAS> (77)
850879-09-3

>  <URL> (77)
http://www.selleckchem.com/products/MP-470.html

$$$$
JNJ-7706621.cdx
csChFnd80/07292009152D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (78)
146

>  <Formula> (78)
C15H12F2N6O3S

>  <MolWeight> (78)
394.3559864

>  <Cat> (78)
S1249

>  <Name> (78)
JNJ-7706621

>  <Synonyms> (78)
N/A 

>  <Target> (78)
CDK, Aurora Kinase

>  <Form> (78)
Free Base

>  <CAS> (78)
443797-96-4

>  <URL> (78)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
Dienogest.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (79)
148

>  <Formula> (79)
C20H25NO2

>  <MolWeight> (79)
311.418

>  <Cat> (79)
S1251

>  <Name> (79)
Dienogest

>  <Synonyms> (79)
Natazia

>  <Target> (79)
Estrogen/progestogen Receptor

>  <Form> (79)
Free Base

>  <CAS> (79)
65928-58-7

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

$$$$
PD173074.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (80)
157

>  <Formula> (80)
C28H41N7O3

>  <MolWeight> (80)
523.67024

>  <Cat> (80)
S1264

>  <Name> (80)
PD173074

>  <Synonyms> (80)
N/A

>  <Target> (80)
FGFR, VEGFR

>  <Form> (80)
Free Base

>  <CAS> (80)
219580-11-7

>  <URL> (80)
http://www.selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (81)
158

>  <Formula> (81)
C24H29N7O5

>  <MolWeight> (81)
495.53096

>  <Cat> (81)
S1266

>  <Name> (81)
WYE-354

>  <Synonyms> (81)
N/A

>  <Target> (81)
mTOR 

>  <Form> (81)
Free Base

>  <CAS> (81)
1062169-56-5

>  <URL> (81)
http://www.selleckchem.com/products/WYE-354.html

$$$$
Adapalene.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (82)
160

>  <Formula> (82)
C28H28O3

>  <MolWeight> (82)
412.52012

>  <Cat> (82)
S1276

>  <Name> (82)
Adapalene

>  <Synonyms> (82)
Differin

>  <Target> (82)
Retinoid Receptor

>  <Form> (82)
Free Base

>  <CAS> (82)
106685-40-9

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

$$$$
Celastrol.cdx
csChFnd80/07292009152D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (83)
169

>  <Formula> (83)
C29H38O4

>  <MolWeight> (83)
450.60962

>  <Cat> (83)
S1290

>  <Name> (83)
Celastrol

>  <Synonyms> (83)
N/A

>  <Target> (83)
Proteasome

>  <Form> (83)
Free Base

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

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

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/07292009152D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    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
  2  3  1  0  0  0  0
  3  4  2  0  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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 10 11  1  0  0  0  0
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 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (84)
174

>  <Formula> (84)
C17H22ClNO

>  <MolWeight> (84)
291.81568

>  <Cat> (84)
S1866

>  <Name> (84)
Diphenhydramine HCl (Benadryl)

>  <Synonyms> (84)
Dimedrol

>  <Target> (84)
Histamine Receptor

>  <Form> (84)
Hydrochloride

>  <CAS> (84)
147-24-0 

>  <URL> (84)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
Hydroxyurea.cdx
csChFnd80/07292009152D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (85)
185

>  <Formula> (85)
CH4N2O2

>  <MolWeight> (85)
76.05466

>  <Cat> (85)
S1896

>  <Name> (85)
Hydroxyurea (Cytodrox)

>  <Synonyms> (85)
Hydrea, Biosupressin

>  <Target> (85)
DNA/RNA Synthesis

>  <Form> (85)
Free Base

>  <CAS> (85)
127-07-1

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

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/07292009152D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (86)
190

>  <Formula> (86)
C14H10Cl2NNaO2

>  <MolWeight> (86)
318.13047

>  <Cat> (86)
S1903

>  <Name> (86)
Diclofenac Sodium

>  <Synonyms> (86)
GP 45840

>  <Target> (86)
COX

>  <Form> (86)
Sodium Salt 

>  <CAS> (86)
15307-79-6

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

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/07292009152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (87)
191

>  <Formula> (87)
C6H9N3O3

>  <MolWeight> (87)
171.15396

>  <Cat> (87)
S1907

>  <Name> (87)
Metronidazole (Flagyl)

>  <Synonyms> (87)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (87)
DNA/RNA Synthesis

>  <Form> (87)
Free Base

>  <CAS> (87)
443-48-1

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/07292009152D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (88)
193

>  <Formula> (88)
C24H25FNNaO4

>  <MolWeight> (88)
433.4477732

>  <Cat> (88)
S1909

>  <Name> (88)
Fluvastatin sodium (Lescol)

>  <Synonyms> (88)
Vastin

>  <Target> (88)
HMG-CoA Reductase

>  <Form> (88)
Sodium

>  <CAS> (88)
93957-55-2

>  <URL> (88)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
Epothilone A.cdx
csChFnd80/07292009152D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    9.8471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  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
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (89)
204

>  <Formula> (89)
C26H39NO6S

>  <MolWeight> (89)
493.65596

>  <Cat> (89)
S1297

>  <Name> (89)
Epothilone A

>  <Synonyms> (89)
N/A

>  <Target> (89)
Microtubule Associated

>  <Form> (89)
Free Base

>  <CAS> (89)
152044-53-6

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

$$$$
Streptozocin.cdx
csChFnd80/07292009152D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (90)
211

>  <Formula> (90)
C8H15N3O7

>  <MolWeight> (90)
265.2206

>  <Cat> (90)
S1312

>  <Name> (90)
Streptozotocin (STZ)

>  <Synonyms> (90)
NSC-85998

>  <Target> (90)
DNA alkylator

>  <Form> (90)
Free Base

>  <CAS> (90)
18883-66-4

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

$$$$
Costunolide.cdx
csChFnd80/07292009152D

 17 18  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  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  0  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
    1.2124    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1240    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
    6.0183    0.0000    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (91)
214

>  <Formula> (91)
C15H20O2

>  <MolWeight> (91)
232.3181

>  <Cat> (91)
S1319

>  <Name> (91)
Costunolide

>  <Synonyms> (91)
N/A

>  <Target> (91)
Telomerase

>  <Form> (91)
Free Base

>  <CAS> (91)
553-21-9

>  <URL> (91)
http://www.selleckchem.com/products/Costunolide.html

$$$$
Ginkgolide B.cdx
csChFnd80/07292009152D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0028    4.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9624    3.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5318    2.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9241    2.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5700    3.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1366    1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770    2.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6075    3.9512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8986    5.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6862    6.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    5.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5693    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479    4.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2710    7.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6133    7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233    8.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    5.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1393    4.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 11  1  1  0  0  0  0
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 14  1  1  0  0  0  0
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 17 11  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  6  0  0  0
  4 20  1  6  0  0  0
  3 21  1  6  0  0  0
  2 22  1  1  0  0  0
 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
  5 24  1  6  0  0  0
 24 25  2  0  0  0  0
 10 26  1  6  0  0  0
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PAFR

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Free Base

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15291-77-7

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http://www.selleckchem.com/products/Ginkgolide-B.html

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875337-44-3

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Rigosertib (ON-01910)

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ON-01910

>  <Target> (94)
PLK

>  <Form> (94)
Sodium Salt

>  <CAS> (94)
1225497-78-8

>  <URL> (94)
http://www.selleckchem.com/products/ON-01910.html

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csChFnd80/07292009152D

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234

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152044-54-7

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

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>  <Name> (96)
Acitretin

>  <Synonyms> (96)
Etretin, RO 10-1670

>  <Target> (96)
Retinoid Receptor

>  <Form> (96)
Free Base

>  <CAS> (96)
55079-83-9

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

$$$$
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csChFnd80/07292009152D

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>  <Mol_ID> (97)
245

>  <Formula> (97)
C21H25N5O8S2

>  <MolWeight> (97)
539.5819

>  <Cat> (97)
S1386

>  <Name> (97)
Nafamostat mesylate

>  <Synonyms> (97)
Futhan, FUT-175

>  <Target> (97)
Proteasome

>  <Form> (97)
Dimesylate

>  <CAS> (97)
82956-11-4

>  <URL> (97)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

$$$$
resveratrol.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (98)
251

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C14H12O3

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228.24328

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S1396

>  <Name> (98)
Resveratrol

>  <Synonyms> (98)
N/A

>  <Target> (98)
Sirtuin

>  <Form> (98)
Free Base

>  <CAS> (98)
501-36-0

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

$$$$
S1130.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (99)
255

>  <Formula> (99)
C20H19BrN4O3

>  <MolWeight> (99)
443.29386

>  <Cat> (99)
S1130

>  <Name> (99)
YM155 (Sepantronium Bromide)

>  <Synonyms> (99)
N/A

>  <Target> (99)
Survivin

>  <Form> (99)
Bromide

>  <CAS> (99)
781661-94-7

>  <URL> (99)
http://www.selleckchem.com/products/YM155.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (100)
263

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C5H10ClNO3

>  <MolWeight> (100)
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S2553

>  <Name> (100)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (100)
Levulan, ALA

>  <Target> (100)
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Hydrochloride

>  <CAS> (100)
1297222

>  <URL> (100)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/07292009152D

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264

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C11H14ClNO3

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Droxinostat

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N/A

>  <Target> (101)
HDAC 

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Free Base

>  <CAS> (101)
99873-43-5

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

$$$$
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M  END
>  <Mol_ID> (102)
269

>  <Formula> (102)
C28H38N6O11S

>  <MolWeight> (102)
666.69992

>  <Cat> (102)
S1431

>  <Name> (102)
Sildenafil citrate

>  <Synonyms> (102)
Viagra, Revatio 

>  <Target> (102)
PDE

>  <Form> (102)
Citrate

>  <CAS> (102)
171599-83-0

>  <URL> (102)
http://www.selleckchem.com/products/Sildenafil-citrate.html

$$$$
Zileuton.cdx
csChFnd80/07292009152D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (103)
276

>  <Formula> (103)
C11H12N2O2S

>  <MolWeight> (103)
236.29018

>  <Cat> (103)
S1443

>  <Name> (103)
Zileuton

>  <Synonyms> (103)
ZYFLO

>  <Target> (103)
Lipoxygenase

>  <Form> (103)
Free Base

>  <CAS> (103)
111406-87-2

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/07292009152D

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   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 14  8  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 35  2  0  0  0  0
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 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (104)
279

>  <Formula> (104)
C31H31ClFN7O2

>  <MolWeight> (104)
588.0749432

>  <Cat> (104)
S1451

>  <Name> (104)
Aurora A Inhibitor I

>  <Synonyms> (104)
N/A

>  <Target> (104)
Aurora Kinase

>  <Form> (104)
Free Base

>  <CAS> (104)
1158838-45-9

>  <URL> (104)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/07292009152D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 13 20  1  0  0  0  0
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 22 24  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (105)
280

>  <Formula> (105)
C30H33ClN4O2

>  <MolWeight> (105)
517.06162

>  <Cat> (105)
S1452

>  <Name> (105)
Ispinesib (SB-715992)

>  <Synonyms> (105)
N/A 

>  <Target> (105)
Kinesin

>  <Form> (105)
Free Base

>  <CAS> (105)
336113-53-2

>  <URL> (105)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
PHA-6806320.cdx
csChFnd80/07292009152D

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HIF

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808118-40-3

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http://www.selleckchem.com/products/fg-4592.html

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 20 22  2  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (110)
293

>  <Formula> (110)
C18H18N2O3

>  <MolWeight> (110)
310.34712

>  <Cat> (110)
S1470

>  <Name> (110)
Orantinib (TSU-68, SU6668)

>  <Synonyms> (110)
NSC 702827

>  <Target> (110)
VEGFR, PDGFR , FGFR 

>  <Form> (110)
Free Base

>  <CAS> (110)
252916-29-3

>  <URL> (110)
http://www.selleckchem.com/products/TSU-68(SU6668).html

$$$$
AEE-788.cdx
csChFnd80/07292009152D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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 11 12  1  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 26 33  1  1  0  0  0
M  END
>  <Mol_ID> (111)
304

>  <Formula> (111)
C27H32N6

>  <MolWeight> (111)
440.58318

>  <Cat> (111)
S1486

>  <Name> (111)
AEE788 (NVP-AEE788)

>  <Synonyms> (111)
N/A 

>  <Target> (111)
EGFR, Flt, VEGFR, HER2

>  <Form> (111)
Free Base

>  <CAS> (111)
497839-62-0

>  <URL> (111)
http://www.selleckchem.com/products/AEE788.html

$$$$
PHA-793887.cdx
csChFnd80/07292009152D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    5.7765    8.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0441    6.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3341    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
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 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (112)
305

>  <Formula> (112)
C19H31N5O2

>  <MolWeight> (112)
361.48174

>  <Cat> (112)
S1487

>  <Name> (112)
PHA-793887

>  <Synonyms> (112)
N/A

>  <Target> (112)
CDK

>  <Form> (112)
Free Base

>  <CAS> (112)
718630-59-2

>  <URL> (112)
http://www.selleckchem.com/products/PHA-793887.html

$$$$
Fludarabine.cdx
csChFnd80/07292009152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (113)
309

>  <Formula> (113)
C10H12FN5O4

>  <MolWeight> (113)
285.2317832

>  <Cat> (113)
S1491

>  <Name> (113)
Fludarabine (Fludara)

>  <Synonyms> (113)
F-ara-A, NSC 118218 

>  <Target> (113)
STAT, DNA/RNA Synthesis

>  <Form> (113)
Free Base

>  <CAS> (113)
21679-14-1

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

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/07292009152D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 12  5  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (114)
311

>  <Formula> (114)
C23H31NO7

>  <MolWeight> (114)
433.49474

>  <Cat> (114)
S1501

>  <Name> (114)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (114)
CellCept, RS 61443, TM-MMF

>  <Target> (114)
Dehydrogenase

>  <Form> (114)
Free Base

>  <CAS> (114)
128794-94-5

>  <URL> (114)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/07292009152D

 30 35  0  0  0  0  0  0  0  0999 V2000
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Free Base

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929016-96-6

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http://www.selleckchem.com/products/SB939.html

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914913-88-5

>  <URL> (117)
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844442-38-2

>  <URL> (118)
http://www.selleckchem.com/products/AT7519.html

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N/A 

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Flt

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Free Base

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950769-58-1

>  <URL> (119)
http://www.selleckchem.com/products/AC-220.html

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C27H28N4O2

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BIX 02189

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N/A

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MEK 

>  <Form> (120)
Free Base

>  <CAS> (120)
1094614-85-3

>  <URL> (120)
http://www.selleckchem.com/products/BIX-02189.html

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331

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R406(free base)

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N/A

>  <Target> (121)
Syk 

>  <Form> (121)
Free Base

>  <CAS> (121)
841290-80-0

>  <URL> (121)
http://www.selleckchem.com/products/R406(free-base).html

$$$$
DMXAA.cdx
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332

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VDA

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117570-53-3

>  <URL> (122)
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N/A 

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mTOR

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Free Base

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1009298-09-2

>  <URL> (123)
http://www.selleckchem.com/products/AZD8055.html

$$$$
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csChFnd80/07292009152D

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341

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PHT-427

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N/A 

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Akt, PDK-1

>  <Form> (124)
Free Base

>  <CAS> (124)
1191951-57-1

>  <URL> (124)
http://www.selleckchem.com/products/PHT-427.html

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/07292009152D

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347

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C13H11N3O4

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273.24414

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S1567

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Pomalidomide

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CC-4047

>  <Target> (125)
TNF-alpha, COX

>  <Form> (125)
Free Base

>  <CAS> (125)
19171-19-8

>  <URL> (125)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
BS-181.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (126)
351

>  <Formula> (126)
C22H33ClN6

>  <MolWeight> (126)
416.99062

>  <Cat> (126)
S1572

>  <Name> (126)
BS-181 HCl

>  <Synonyms> (126)
N/A

>  <Target> (126)
CDK 

>  <Form> (126)
Hydrochloride

>  <CAS> (126)
1397219-81-6

>  <URL> (126)
http://www.selleckchem.com/products/BS-181.html

$$$$

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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (127)
360

>  <Formula> (127)
C27H30Cl2F2N6O

>  <MolWeight> (127)
563.4695064

>  <Cat> (127)
S2686

>  <Name> (127)
NVP-BSK805 2HCl

>  <Synonyms> (127)
N/A

>  <Target> (127)
JAK

>  <Form> (127)
HCl

>  <CAS> (127)
1092499-93-8 (free base)

>  <URL> (127)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/07292009152D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (128)
373

>  <Formula> (128)
C21H26O5

>  <MolWeight> (128)
358.42814

>  <Cat> (128)
S1622

>  <Name> (128)
Prednisone (Adasone)

>  <Synonyms> (128)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (128)
Glucocorticoid Receptor

>  <Form> (128)
Free Base

>  <CAS> (128)
19420

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

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/07292009152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (129)
374

>  <Formula> (129)
C5H9NO3S

>  <MolWeight> (129)
163.19486

>  <Cat> (129)
S1623

>  <Name> (129)
Acetylcysteine

>  <Synonyms> (129)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (129)
AChR

>  <Form> (129)
Free Base

>  <CAS> (129)
616-91-1

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

$$$$
ALLI (orlistat).cdx
csChFnd80/07292009152D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1  5  2  0  0  0  0
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  2  7  1  6  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (130)
379

>  <Formula> (130)
C29H53NO5

>  <MolWeight> (130)
495.73482

>  <Cat> (130)
S1629

>  <Name> (130)
Orlistat (Alli, Xenical)

>  <Synonyms> (130)
Tetrahydrolipstatin

>  <Target> (130)
Lipase

>  <Form> (130)
Free Base

>  <CAS> (130)
96829-58-2

>  <URL> (130)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/07292009152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (131)
388

>  <Formula> (131)
C16H14O3

>  <MolWeight> (131)
254.28056

>  <Cat> (131)
S1645

>  <Name> (131)
Ketoprofen (Actron)

>  <Synonyms> (131)
Orudis, Oruvail 

>  <Target> (131)
COX

>  <Form> (131)
Free Base

>  <CAS> (131)
22071-15-4

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

$$$$
Artemisinin.cdx
csChFnd80/07292009152D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (132)
390

>  <Formula> (132)
C15H22O5

>  <MolWeight> (132)
282.33218

>  <Cat> (132)
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>  <Name> (132)
Artemisinin

>  <Synonyms> (132)
Qinghaosu

>  <Target> (132)
Antifection

>  <Form> (132)
Free Base

>  <CAS> (132)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/07292009152D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (133)
391

>  <Formula> (133)
C19H28O8

>  <MolWeight> (133)
384.42082

>  <Cat> (133)
S2265

>  <Name> (133)
Artesunate

>  <Synonyms> (133)
N/A

>  <Target> (133)
STAT

>  <Form> (133)
Free Base

>  <CAS> (133)
88495-63-0

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

$$$$
AT101.cdx
csChFnd80/07292009152D

 42 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (134)
392

>  <Formula> (134)
C32H34O10

>  <MolWeight> (134)
578.60636

>  <Cat> (134)
S2812

>  <Name> (134)
AT101

>  <Synonyms> (134)
N/A

>  <Target> (134)
Bcl-2

>  <Form> (134)
Free Base

>  <CAS> (134)
866541-93-7

>  <URL> (134)
http://www.selleckchem.com/products/at101.html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/07292009152D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (135)
409

>  <Formula> (135)
C10H20N2S4

>  <MolWeight> (135)
296.5392

>  <Cat> (135)
S1680

>  <Name> (135)
Disulfiram (Antabuse)

>  <Synonyms> (135)
Antabuse, Antabus

>  <Target> (135)
Dehydrogenase

>  <Form> (135)
Free Base

>  <CAS> (135)
97-77-8

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

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/07292009152D

 14 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (136)
416

>  <Formula> (136)
C6H14O6S2

>  <MolWeight> (136)
246.30176

>  <Cat> (136)
S1692

>  <Name> (136)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (136)
Myleran, Busulfex

>  <Target> (136)
NULL

>  <Form> (136)
Free Base

>  <CAS> (136)
55-98-1

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

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/07292009152D

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 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> (137)
417

>  <Formula> (137)
C9H11F2N3O4

>  <MolWeight> (137)
263.1981464

>  <Cat> (137)
S1714

>  <Name> (137)
Gemcitabine (Gemzar)

>  <Synonyms> (137)
Gemzar

>  <Target> (137)
Autophagy,DNA/RNA Synthesis

>  <Form> (137)
Free Base

>  <CAS> (137)
95058-81-4 

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

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/07292009152D

 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> (138)
422

>  <Formula> (138)
C16H31NaO4

>  <MolWeight> (138)
310.40471

>  <Cat> (138)
S1703

>  <Name> (138)
Divalproex sodium

>  <Synonyms> (138)
Depakote, Epival

>  <Target> (138)
HDAC

>  <Form> (138)
Sodium Salt

>  <CAS> (138)
76584-70-8

>  <URL> (138)
http://www.selleckchem.com/products/Divalproex-sodium.html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/07292009152D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (139)
426

>  <Formula> (139)
C21H15N3O4

>  <MolWeight> (139)
373.3615

>  <Cat> (139)
S1712

>  <Name> (139)
Deferasirox (Exjade)

>  <Synonyms> (139)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (139)
P450 (e.g. CYP17)

>  <Form> (139)
Free Base

>  <CAS> (139)
201530-41-8

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

$$$$
DCC-2036.cdx
csChFnd80/07292009152D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (140)
427

>  <Formula> (140)
C30H28FN7O3

>  <MolWeight> (140)
553.5868232

>  <Cat> (140)
S2634

>  <Name> (140)
DCC-2036 (Rebastinib)

>  <Synonyms> (140)
N/A 

>  <Target> (140)
Bcr-Abl

>  <Form> (140)
Free Base

>  <CAS> (140)
1020172-07-9

>  <URL> (140)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/07292009152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (141)
433

>  <Formula> (141)
C9H7N7O2S

>  <MolWeight> (141)
277.26258

>  <Cat> (141)
S1721

>  <Name> (141)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (141)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (141)
Rho

>  <Form> (141)
Free Base

>  <CAS> (141)
446-86-6

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

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/07292009152D

 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
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (142)
439

>  <Formula> (142)
C14H13N3O4S2

>  <MolWeight> (142)
351.40072

>  <Cat> (142)
S1734

>  <Name> (142)
Meloxicam (Mobic)

>  <Synonyms> (142)
Metacam, Parocin 

>  <Target> (142)
COX

>  <Form> (142)
Free Base

>  <CAS> (142)
71125-38-7

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/07292009152D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  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 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> (143)
448

>  <Formula> (143)
C50H46CaF2N2O8

>  <MolWeight> (143)
880.9836464

>  <Cat> (143)
S1759

>  <Name> (143)
Pitavastatin calcium (Livalo)

>  <Synonyms> (143)
Livalo

>  <Target> (143)
HMG-CoA Reductase

>  <Form> (143)
Calcium salt

>  <CAS> (143)
147526-32-7

>  <URL> (143)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/07292009152D

 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> (144)
455

>  <Formula> (144)
C5H5N5S

>  <MolWeight> (144)
167.1917

>  <Cat> (144)
S1774

>  <Name> (144)
Thioguanine

>  <Synonyms> (144)
6-Thioguanine

>  <Target> (144)
Others

>  <Form> (144)
Free Base

>  <CAS> (144)
154-42-7

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

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/07292009152D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (145)
458

>  <Formula> (145)
C10H11F3N2O5

>  <MolWeight> (145)
296.1999496

>  <Cat> (145)
S1778

>  <Name> (145)
Trifluridine (Viroptic)

>  <Synonyms> (145)
Viroptic, Trifluorothymidine

>  <Target> (145)
NULL

>  <Form> (145)
Free Base

>  <CAS> (145)
70-00-8

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/07292009152D

 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
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    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
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    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> (146)
463

>  <Formula> (146)
C25H38O5

>  <MolWeight> (146)
418.56622

>  <Cat> (146)
S1792

>  <Name> (146)
Simvastatin (Zocor)

>  <Synonyms> (146)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (146)
HMG-CoA Reductase

>  <Form> (146)
Free Base

>  <CAS> (146)
79902-63-9

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

$$$$
ALTACE (ramipril).cdx
csChFnd80/07292009152D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (147)
464

>  <Formula> (147)
C23H32N2O5

>  <MolWeight> (147)
416.51058

>  <Cat> (147)
S1793

>  <Name> (147)
Ramipril (Altace)

>  <Synonyms> (147)
Tritace

>  <Target> (147)
RAAS

>  <Form> (147)
Free Base

>  <CAS> (147)
87333-19-5

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

$$$$
Amiloride hydrochloride.cdx
csChFnd80/07292009152D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (148)
471

>  <Formula> (148)
C6H9Cl2N7O

>  <MolWeight> (148)
266.08796

>  <Cat> (148)
S1811

>  <Name> (148)
Amiloride HCl

>  <Synonyms> (148)
N/A

>  <Target> (148)
Sodium Channel,Calcium Channel

>  <Form> (148)
Hydrochloride

>  <CAS> (148)
2016-88-8

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

$$$$
CEENU (lomustine).cdx
csChFnd80/07292009152D

 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> (149)
476

>  <Formula> (149)
C9H16ClN3O2

>  <MolWeight> (149)
233.69524

>  <Cat> (149)
S1840

>  <Name> (149)
Lomustine (CeeNU)

>  <Synonyms> (149)
CCNU 

>  <Target> (149)
DNA/RNA Synthesis

>  <Form> (149)
Free Base

>  <CAS> (149)
13010-47-4

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

$$$$
Methylthiouracil.cdx
csChFnd80/07292009152D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (150)
481

>  <Formula> (150)
C5H6N2OS

>  <MolWeight> (150)
142.17894

>  <Cat> (150)
S3138

>  <Name> (150)
Methylthiouracil

>  <Synonyms> (150)
N/A

>  <Target> (150)
Others

>  <Form> (150)
Free Base

>  <CAS> (150)
20547

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

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/07292009152D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  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> (151)
492

>  <Formula> (151)
C32H37NO8

>  <MolWeight> (151)
563.63808

>  <Cat> (151)
S1972

>  <Name> (151)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (151)
Istubal

>  <Target> (151)
Estrogen/progestogen Receptor

>  <Form> (151)
Citrate

>  <CAS> (151)
54965-24-1

>  <URL> (151)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
Tangeretin.cdx
csChFnd80/07292009152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (152)
507

>  <Formula> (152)
C20H20O7

>  <MolWeight> (152)
372.3686

>  <Cat> (152)
S2363

>  <Name> (152)
Tangeretin (Tangeritin)

>  <Synonyms> (152)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (152)
ROS

>  <Form> (152)
Free Base

>  <CAS> (152)
481-53-8

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

$$$$
Tanshinone IIA.cdx
csChFnd80/07292009152D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (153)
509

>  <Formula> (153)
C19H18O3

>  <MolWeight> (153)
294.34442

>  <Cat> (153)
S2365

>  <Name> (153)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (153)
Tanshinone B, Tanshinone II

>  <Target> (153)
Lipase

>  <Form> (153)
Free Base

>  <CAS> (153)
568-72-9

>  <URL> (153)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Aloin.cdx
csChFnd80/07292009152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (154)
517

>  <Formula> (154)
C21H22O9

>  <MolWeight> (154)
418.39398

>  <Cat> (154)
S2375

>  <Name> (154)
Aloin (Barbaloin)

>  <Synonyms> (154)
Barbaloin

>  <Target> (154)
Tyrosinase

>  <Form> (154)
Free Base

>  <CAS> (154)
1415-73-2 

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

$$$$
Dioscin.cdx
csChFnd80/07292009152D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8455    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    9.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    8.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1201    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3326    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    9.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5450    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4557   10.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1243   12.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7347   11.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3094   13.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8765    4.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    3.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    2.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5450    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50 51  1  0  0  0  0
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  2 61  1  6  0  0  0
 54 62  1  6  0  0  0
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 45 69  1  0  0  0  0
M  END
>  <Mol_ID> (155)
521

>  <Formula> (155)
C45H72O16

>  <MolWeight> (155)
869.04358

>  <Cat> (155)
S2379

>  <Name> (155)
Dioscin (Collettiside III)

>  <Synonyms> (155)
Collettiside III, CCRIS 4123 

>  <Target> (155)
Others

>  <Form> (155)
Free Base

>  <CAS> (155)
19057-60-4 

>  <URL> (155)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Polydatin.cdx
csChFnd80/07292009152D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
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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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  2 25  1  1  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (156)
531

>  <Formula> (156)
C20H22O8

>  <MolWeight> (156)
390.38388

>  <Cat> (156)
S2390

>  <Name> (156)
Polydatin(Piceid)

>  <Synonyms> (156)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (156)
Phospholipase (e.g. PLA)

>  <Form> (156)
Free Base

>  <CAS> (156)
65914-17-2

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

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/07292009152D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (157)
537

>  <Formula> (157)
C19H21ClN2O3S

>  <MolWeight> (157)
392.89964

>  <Cat> (157)
S2046

>  <Name> (157)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (157)
N/A 

>  <Target> (157)
P450 (e.g. CYP17)

>  <Form> (157)
Hydrochloride

>  <CAS> (157)
112529-15-4

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

$$$$
AMG 458.cdx
csChFnd80/07292009152D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.9519    3.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    4.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3062    5.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6310    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3155    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9632    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    5.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2486    5.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8862    6.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8762    7.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    7.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5908    6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5138    9.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5038   10.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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  2  9  1  0  0  0  0
  3 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 17 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  1  0  0  0  0
 31 34  1  0  0  0  0
 20 23  1  0  0  0  0
  8 17  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
  1 36  1  0  0  0  0
M  END
>  <Mol_ID> (158)
542

>  <Formula> (158)
C30H29N5O5

>  <MolWeight> (158)
539.58176

>  <Cat> (158)
S2747

>  <Name> (158)
AMG458

>  <Synonyms> (158)
N/A

>  <Target> (158)
c-Met

>  <Form> (158)
Free Base

>  <CAS> (158)
913376-83-7 

>  <URL> (158)
http://www.selleckchem.com/products/amg458.html

$$$$
AZ628.cdx
csChFnd80/07292009152D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6220    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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549

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C27H25N5O2

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N/A

>  <Target> (159)
Raf 

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Free Base

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878739-06-1

>  <URL> (159)
http://www.selleckchem.com/products/az628.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/07292009152D

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551

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C20H20N4O3

>  <MolWeight> (160)
364.3978

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S1159

>  <Name> (160)
Ganetespib (STA-9090)

>  <Synonyms> (160)
N/A 

>  <Target> (160)
HSP

>  <Form> (160)
Free Base

>  <CAS> (160)
888216-25-9

>  <URL> (160)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
Lapatinib freebase.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (161)
553

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Lapatinib

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N/A

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EGFR, HER2

>  <Form> (161)
Free Base

>  <CAS> (161)
231277-92-2

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

$$$$
NVP-BGT226.cdx
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65678-07-1

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950762-95-5

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1339928-25-4

>  <URL> (168)
http://www.selleckchem.com/products/cudc-907.html

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31430-18-9

>  <URL> (169)
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>  <CAS> (170)
95809-78-2

>  <URL> (170)
http://www.selleckchem.com/products/cpi-613.html

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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  1  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
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  3  0  0  0  0
  2 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 22  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (176)
593

>  <Formula> (176)
C17H14BrN3O

>  <MolWeight> (176)
356.21656

>  <Cat> (176)
S2796

>  <Name> (176)
WP1066

>  <Synonyms> (176)
N/A

>  <Target> (176)
JAK 

>  <Form> (176)
Free Base

>  <CAS> (176)
857064-38-1

>  <URL> (176)
http://www.selleckchem.com/products/wp1066.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/07292009152D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6197    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (177)
594

>  <Formula> (177)
C14H24N2O3

>  <MolWeight> (177)
268.35196

>  <Cat> (177)
S3019

>  <Name> (177)
Ciclopirox ethanolamine

>  <Synonyms> (177)
N/A

>  <Target> (177)
ATPase

>  <Form> (177)
Ethanolamine

>  <CAS> (177)
41621-49-2

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

$$$$
Piceatannol.cdx
csChFnd80/07292009152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (178)
600

>  <Formula> (178)
C14H12O4

>  <MolWeight> (178)
244.24268

>  <Cat> (178)
S3026

>  <Name> (178)
Piceatannol

>  <Synonyms> (178)
N/A 

>  <Target> (178)
Others

>  <Form> (178)
Free Base

>  <CAS> (178)
10083-24-6

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

$$$$
Lonafarnib.cdx
csChFnd80/07292009152D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0934    6.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5848    6.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    5.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    7.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    8.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    9.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    8.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6808    3.0542    0.0000 Br  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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 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (179)
603

>  <Formula> (179)
C27H31Br2ClN4O2

>  <MolWeight> (179)
638.82164

>  <Cat> (179)
S2797

>  <Name> (179)
Lonafarnib (SCH66336)

>  <Synonyms> (179)
N/A 

>  <Target> (179)
Transferase

>  <Form> (179)
Free Base

>  <CAS> (179)
193275-84-2

>  <URL> (179)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/07292009152D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 23  1  0  0  0  0
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M  END
>  <Mol_ID> (180)
604

>  <Formula> (180)
C27H44O7

>  <MolWeight> (180)
480.63406

>  <Cat> (180)
S2417

>  <Name> (180)
20-Hydroxyecdysone

>  <Synonyms> (180)
N/A 

>  <Target> (180)
Others

>  <Form> (180)
Free Base

>  <CAS> (180)
5289-74-7

>  <URL> (180)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Sirtinol.cdx
csChFnd80/07292009152D

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606

>  <Formula> (181)
C26H22N2O2

>  <MolWeight> (181)
394.46508

>  <Cat> (181)
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>  <Name> (181)
Sirtinol

>  <Synonyms> (181)
N/A 

>  <Target> (181)
Sirtuin 

>  <Form> (181)
Free Base

>  <CAS> (181)
410536-97-9

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

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/07292009152D

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>  <Mol_ID> (182)
610

>  <Formula> (182)
C41H42N4O8

>  <MolWeight> (182)
718.79418

>  <Cat> (182)
S1786

>  <Name> (182)
Verteporfin (Visudyne)

>  <Synonyms> (182)
Visudyne

>  <Target> (182)
5-alpha Reductase 

>  <Form> (182)
Free Base

>  <CAS> (182)
129497-78-5

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

$$$$
AG-879.cdx
csChFnd80/07292009152D

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616

>  <Formula> (183)
C18H24N2OS

>  <MolWeight> (183)
316.46096

>  <Cat> (183)
S2816

>  <Name> (183)
Tyrphostin AG 879 (AG 879)

>  <Synonyms> (183)
N/A 

>  <Target> (183)
HER2

>  <Form> (183)
Free Base

>  <CAS> (183)
148741-30-4

>  <URL> (183)
http://www.selleckchem.com/products/tyrphostin-ag-879-ag-879.html

$$$$
Torin 2.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (184)
617

>  <Formula> (184)
C24H15F3N4O

>  <MolWeight> (184)
432.3973096

>  <Cat> (184)
S2817

>  <Name> (184)
Torin 2

>  <Synonyms> (184)
N/A 

>  <Target> (184)
mTOR

>  <Form> (184)
Free Base

>  <CAS> (184)
1223001-51-1

>  <URL> (184)
http://www.selleckchem.com/products/torin-2.html

$$$$
vildagliptin.cdx
csChFnd80/07292009152D

 22 25  0  0  0  0  0  0  0  0999 V2000
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  9 10  3  0  0  0  0
M  END
>  <Mol_ID> (185)
619

>  <Formula> (185)
C17H25N3O2

>  <MolWeight> (185)
303.3993

>  <Cat> (185)
S3033

>  <Name> (185)
Vildagliptin (LAF-237)

>  <Synonyms> (185)
Galvus 

>  <Target> (185)
DPP-4

>  <Form> (185)
Free Base

>  <CAS> (185)
274901-16-5

>  <URL> (185)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

$$$$
CI994.cdx
csChFnd80/07292009152D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (186)
621

>  <Formula> (186)
C15H15N3O2

>  <MolWeight> (186)
269.2985

>  <Cat> (186)
S2818

>  <Name> (186)
CI994 (Tacedinaline)

>  <Synonyms> (186)
PD-123654 

>  <Target> (186)
HDAC

>  <Form> (186)
Free Base

>  <CAS> (186)
112522-64-2

>  <URL> (186)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Pravastatin sodium.cdx
csChFnd80/07292009152D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (187)
622

>  <Formula> (187)
C23H35NaO7

>  <MolWeight> (187)
446.50957

>  <Cat> (187)
S3036

>  <Name> (187)
Pravastatin sodium

>  <Synonyms> (187)
Selektine 

>  <Target> (187)
HMG-CoA Reductase

>  <Form> (187)
Free Base

>  <CAS> (187)
81131-70-6

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

$$$$
Daunomycin HCL.cdx
csChFnd80/07292009152D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (188)
623

>  <Formula> (188)
C27H30ClNO10

>  <MolWeight> (188)
563.9808

>  <Cat> (188)
S3035

>  <Name> (188)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (188)
N/A 

>  <Target> (188)
Telomerase

>  <Form> (188)
Hydrochloride

>  <CAS> (188)
23541-50-6

>  <URL> (188)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/07292009152D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (189)
624

>  <Formula> (189)
C23H25ClN6O3

>  <MolWeight> (189)
468.936

>  <Cat> (189)
S2820

>  <Name> (189)
NVP-TAE226

>  <Synonyms> (189)
N/A 

>  <Target> (189)
FAK

>  <Form> (189)
Free Base

>  <CAS> (189)
761437-28-9

>  <URL> (189)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/07292009152D

 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
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (190)
625

>  <Formula> (190)
C15H10O7

>  <MolWeight> (190)
302.2357

>  <Cat> (190)
S2391

>  <Name> (190)
Quercetin (Sophoretin)

>  <Synonyms> (190)
Meletin, Quercetine

>  <Target> (190)
PI3K, PKC, Src, Sirtuin

>  <Form> (190)
Free Base

>  <CAS> (190)
117-39-5

>  <URL> (190)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Salidroside.cdx
csChFnd80/07292009152D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (191)
629

>  <Formula> (191)
C14H20O7

>  <MolWeight> (191)
300.3044

>  <Cat> (191)
S2396

>  <Name> (191)
Salidroside (Rhodioloside)

>  <Synonyms> (191)
Rhodioloside

>  <Target> (191)
Others

>  <Form> (191)
Free Base

>  <CAS> (191)
10338-51-9

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

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/07292009152D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
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 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (192)
633

>  <Formula> (192)
C33H34N6O6

>  <MolWeight> (192)
610.65966

>  <Cat> (192)
S2037

>  <Name> (192)
Candesartan cilexetil (Atacand)

>  <Synonyms> (192)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (192)
RAAS

>  <Form> (192)
Free Base

>  <CAS> (192)
145040-37-5

>  <URL> (192)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/07292009152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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C16H21NO3

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S-(+)-Rolipram

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N/A

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PDE

>  <Form> (193)
Free Base

>  <CAS> (193)
85416-73-5

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

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csChFnd80/07292009152D

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641

>  <Formula> (194)
C21H19ClN4O4

>  <MolWeight> (194)
426.85296

>  <Cat> (194)
S1164

>  <Name> (194)
E7080 (Lenvatinib)

>  <Synonyms> (194)
N/A

>  <Target> (194)
VEGFR

>  <Form> (194)
Free Base

>  <CAS> (194)
417716-92-8

>  <URL> (194)
http://www.selleckchem.com/products/E7080.html

$$$$
KW2449.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (195)
655

>  <Formula> (195)
C20H20N4O

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332.399

>  <Cat> (195)
S2158

>  <Name> (195)
KW 2449

>  <Synonyms> (195)
N/A

>  <Target> (195)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (195)
Free Base

>  <CAS> (195)
1000669-72-6

>  <URL> (195)
http://www.selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (196)
657

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C24H16F6N6O

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>  <Cat> (196)
S2161

>  <Name> (196)
RAF265 (CHIR-265)

>  <Synonyms> (196)
N/A 

>  <Target> (196)
Raf, VEGFR

>  <Form> (196)
Free Base

>  <CAS> (196)
927880-90-8

>  <URL> (196)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (197)
660

>  <Formula> (197)
C7H17Cl2N2O3P

>  <MolWeight> (197)
279.101241

>  <Cat> (197)
S2057

>  <Name> (197)
Cyclophosphamide monohydrate

>  <Synonyms> (197)
N/A

>  <Target> (197)
DNA alkylator

>  <Form> (197)
Monohydrate

>  <CAS> (197)
6055-19-2

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

$$$$
Avasimibe.cdx
csChFnd80/07292009152D

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Free Base

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166518-60-1 

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http://www.selleckchem.com/products/Avasimibe(CI-1011).html

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C28H29FN6O8S

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R406

>  <Synonyms> (199)
N/A

>  <Target> (199)
Syk, Flt

>  <Form> (199)
Besylate

>  <CAS> (199)
841290-81-1

>  <URL> (199)
http://www.selleckchem.com/products/R406.html

$$$$
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CYT997

>  <Synonyms> (200)
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>  <Target> (200)
Microtubule Associated

>  <Form> (200)
Free Base

>  <CAS> (200)
917111-44-5

>  <URL> (200)
http://www.selleckchem.com/products/CYT997.html

$$$$
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SGI-1776 free base

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N/A

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Pim

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Free Base

>  <CAS> (201)
1025065-69-3

>  <URL> (201)
http://www.selleckchem.com/products/SGI-1776.html

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680

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C21H22ClN3O4

>  <MolWeight> (202)
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S2205

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OSI-420 (Desmethyl Erlotinib)

>  <Synonyms> (202)
CP-473420 

>  <Target> (202)
EGFR

>  <Form> (202)
Hydrochloride

>  <CAS> (202)
183320-51-6

>  <URL> (202)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

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csChFnd80/07292009152D

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>  <Mol_ID> (203)
683

>  <Formula> (203)
C18H16F2N6

>  <MolWeight> (203)
354.3566464

>  <Cat> (203)
S2214

>  <Name> (203)
AZ 960

>  <Synonyms> (203)
N/A

>  <Target> (203)
JAK

>  <Form> (203)
Free Base

>  <CAS> (203)
905586-69-8

>  <URL> (203)
http://www.selleckchem.com/products/AZ-960.html

$$$$
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>  <Mol_ID> (204)
684

>  <Formula> (204)
C23H26F2N2O4

>  <MolWeight> (204)
432.4603464

>  <Cat> (204)
S2215

>  <Name> (204)
DAPT (GSI-IX)

>  <Synonyms> (204)
GSI-IX

>  <Target> (204)
Gamma-secretase, Beta Amyloid

>  <Form> (204)
Free Base

>  <CAS> (204)
208255-80-5

>  <URL> (204)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
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>  <Mol_ID> (205)
687

>  <Formula> (205)
C16H16N6O

>  <MolWeight> (205)
308.33784

>  <Cat> (205)
S2218

>  <Name> (205)
Torkinib (PP242)

>  <Synonyms> (205)
TORKinib 

>  <Target> (205)
mTOR

>  <Form> (205)
Free Base

>  <CAS> (205)
1092351-67-1

>  <URL> (205)
http://www.selleckchem.com/products/PP242.html

$$$$
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M  END
>  <Mol_ID> (206)
688

>  <Formula> (206)
C23H22N6O2

>  <MolWeight> (206)
414.45978

>  <Cat> (206)
S2219

>  <Name> (206)
Momelotinib (CYT387)

>  <Synonyms> (206)
CYT 11387 

>  <Target> (206)
JAK 

>  <Form> (206)
Free Base

>  <CAS> (206)
1056634-68-4

>  <URL> (206)
http://www.selleckchem.com/products/Cyt387.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/07292009152D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 12  1  0  0  0  0
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M  END
>  <Mol_ID> (207)
690

>  <Formula> (207)
C22H18O11

>  <MolWeight> (207)
458.37172

>  <Cat> (207)
S2250

>  <Name> (207)
(-)-Epigallocatechin gallate

>  <Synonyms> (207)
EGCG

>  <Target> (207)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (207)
Free Base

>  <CAS> (207)
989-51-5

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

$$$$
Asiatic acid.cdx
csChFnd80/07292009152D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (208)
700

>  <Formula> (208)
C30H48O5

>  <MolWeight> (208)
488.69912

>  <Cat> (208)
S2266

>  <Name> (208)
Asiatic acid

>  <Synonyms> (208)
N/A

>  <Target> (208)
p38 MAPK

>  <Form> (208)
Free Base

>  <CAS> (208)
464-92-6

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

$$$$
Baicalein.cdx
csChFnd80/07292009152D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (209)
701

>  <Formula> (209)
C15H10O5

>  <MolWeight> (209)
270.2369

>  <Cat> (209)
S2268

>  <Name> (209)
Baicalein

>  <Synonyms> (209)
N/A

>  <Target> (209)
P450

>  <Form> (209)
Free Base

>  <CAS> (209)
491-67-8

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

$$$$
VX 765.cdx
csChFnd80/07292009152D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5764    7.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9517    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    3.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    7.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    8.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    3.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    5.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    3.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0396    5.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    5.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (210)
706

>  <Formula> (210)
C24H33ClN4O6

>  <MolWeight> (210)
508.99502

>  <Cat> (210)
S2228

>  <Name> (210)
Belnacasan (VX-765)

>  <Synonyms> (210)
N/A

>  <Target> (210)
Caspase

>  <Form> (210)
Free Base

>  <CAS> (210)
273404-37-8

>  <URL> (210)
http://www.selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/07292009152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (211)
707

>  <Formula> (211)
C14H16O9

>  <MolWeight> (211)
328.27144

>  <Cat> (211)
S2270

>  <Name> (211)
Bergenin (Cuscutin)

>  <Synonyms> (211)
Cuscutin

>  <Target> (211)
Others

>  <Form> (211)
Free Base

>  <CAS> (211)
477-90-7

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

$$$$
dihydroartemisinin.cdx
csChFnd80/07292009152D

 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> (212)
718

>  <Formula> (212)
C15H24O5

>  <MolWeight> (212)
284.34806

>  <Cat> (212)
S2290

>  <Name> (212)
Dihydroartemisinin (DHA)

>  <Synonyms> (212)
N/A 

>  <Target> (212)
Others

>  <Form> (212)
Free Base

>  <CAS> (212)
71939-50-9

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

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/07292009152D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (213)
722

>  <Formula> (213)
C20H16N2O5

>  <MolWeight> (213)
364.35144

>  <Cat> (213)
S2423

>  <Name> (213)
10-Hydroxycamptothecin

>  <Synonyms> (213)
N/A 

>  <Target> (213)
Topoisomerase

>  <Form> (213)
Free Base

>  <CAS> (213)
19685-09-7

>  <URL> (213)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/07292009152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (214)
723

>  <Formula> (214)
C15H10O6

>  <MolWeight> (214)
286.2363

>  <Cat> (214)
S2298

>  <Name> (214)
Fisetin (Fustel)

>  <Synonyms> (214)
Fustel, Viset

>  <Target> (214)
Sirtuin

>  <Form> (214)
Free Base

>  <CAS> (214)
528-48-3

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

$$$$
Formononetin.cdx
csChFnd80/07292009152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (215)
724

>  <Formula> (215)
C16H12O4

>  <MolWeight> (215)
268.26408

>  <Cat> (215)
S2299

>  <Name> (215)
Formononetin (Formononetol)

>  <Synonyms> (215)
Biochanin B, Formononetol 

>  <Target> (215)
Others

>  <Form> (215)
Free Base

>  <CAS> (215)
485-72-3

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

$$$$
Hesperetin.cdx
csChFnd80/07292009152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (216)
731

>  <Formula> (216)
C16H14O6

>  <MolWeight> (216)
302.27876

>  <Cat> (216)
S2308

>  <Name> (216)
Hesperetin

>  <Synonyms> (216)
N/A

>  <Target> (216)
Histamine Receptor

>  <Form> (216)
Free Base

>  <CAS> (216)
520-33-2

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

$$$$
Kaempferol.cdx
csChFnd80/07292009152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (217)
737

>  <Formula> (217)
C15H10O6

>  <MolWeight> (217)
286.2363

>  <Cat> (217)
S2314

>  <Name> (217)
Kaempferol

>  <Synonyms> (217)
N/A

>  <Target> (217)
Estrogen/progestogen Receptor modulator

>  <Form> (217)
Free Base

>  <CAS> (217)
520-18-3

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

$$$$
Limonin.cdx
csChFnd80/07292009152D

 37 43  0  0  0  0  0  0  0  0999 V2000
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  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
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  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 33 29  1  0  0  0  0
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 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (218)
740

>  <Formula> (218)
C26H30O8

>  <MolWeight> (218)
470.5116

>  <Cat> (218)
S2319

>  <Name> (218)
Limonin

>  <Synonyms> (218)
N/A

>  <Target> (218)
Others

>  <Form> (218)
Free Base

>  <CAS> (218)
1180-71-8

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

$$$$
matrine.cdx
csChFnd80/07292009152D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 13  6  1  0  0  0  0
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 11 21  1  1  0  0  0
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M  END
>  <Mol_ID> (219)
743

>  <Formula> (219)
C15H24N2O

>  <MolWeight> (219)
248.36386

>  <Cat> (219)
S2322

>  <Name> (219)
Matrine ((+)-Matrine)

>  <Synonyms> (219)
(+)-Matrine

>  <Target> (219)
Opioid Receptor

>  <Form> (219)
Free Base

>  <CAS> (219)
519-02-8 

>  <URL> (219)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

$$$$
Myricetin.cdx
csChFnd80/07292009152D

 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
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (220)
745

>  <Formula> (220)
C15H10O8

>  <MolWeight> (220)
318.2351

>  <Cat> (220)
S2326

>  <Name> (220)
Myricetin (Cannabiscetin)

>  <Synonyms> (220)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (220)
NULL

>  <Form> (220)
Free Base

>  <CAS> (220)
529-44-2

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

$$$$
Myricitrin.cdx
csChFnd80/07292009152D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (221)
746

>  <Formula> (221)
C21H20O12

>  <MolWeight> (221)
464.3763

>  <Cat> (221)
S2327

>  <Name> (221)
Myricitrin (Myricitrine)

>  <Synonyms> (221)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (221)
PKC

>  <Form> (221)
Free Base

>  <CAS> (221)
17912-87-7

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

$$$$
Naringin.cdx
csChFnd80/07292009152D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  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
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
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 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (222)
748

>  <Formula> (222)
C27H32O14

>  <MolWeight> (222)
580.53458

>  <Cat> (222)
S2329

>  <Name> (222)
Naringin (Naringoside)

>  <Synonyms> (222)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (222)
P450 (e.g. CYP17)

>  <Form> (222)
Free Base

>  <CAS> (222)
10236-47-2 

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

$$$$
Nobiletin.cdx
csChFnd80/07292009152D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 12 19  1  0  0  0  0
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 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> (223)
750

>  <Formula> (223)
C21H22O8

>  <MolWeight> (223)
402.39458

>  <Cat> (223)
S2333

>  <Name> (223)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (223)
N/A 

>  <Target> (223)
MMP

>  <Form> (223)
Free Base

>  <CAS> (223)
478-01-3

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

$$$$
OROTIC ACID.cdx
csChFnd80/07292009152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (224)
753

>  <Formula> (224)
C5H4N2O4

>  <MolWeight> (224)
156.09626

>  <Cat> (224)
S2336

>  <Name> (224)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (224)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (224)
Others

>  <Form> (224)
Free Base

>  <CAS> (224)
65-86-1

>  <URL> (224)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/07292009152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (225)
754

>  <Formula> (225)
C15H16O3

>  <MolWeight> (225)
244.28574

>  <Cat> (225)
S2337

>  <Name> (225)
Osthole (Osthol)

>  <Synonyms> (225)
Osthol, Ostole, Ostol

>  <Target> (225)
Others

>  <Form> (225)
Free Base

>  <CAS> (225)
484-12-8

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

$$$$
Oxymatrine.cdx
csChFnd80/07292009152D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (226)
755

>  <Formula> (226)
C15H24N2O2

>  <MolWeight> (226)
264.36326

>  <Cat> (226)
S2338

>  <Name> (226)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (226)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (226)
Others

>  <Form> (226)
Free Base

>  <CAS> (226)
16837-52-8 

>  <URL> (226)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/07292009152D

 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> (227)
757

>  <Formula> (227)
C15H20O3

>  <MolWeight> (227)
248.3175

>  <Cat> (227)
S2341

>  <Name> (227)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (227)
N/A 

>  <Target> (227)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (227)
Free Base

>  <CAS> (227)
20554-84-1

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/07292009152D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (228)
762

>  <Formula> (228)
C15H14O9

>  <MolWeight> (228)
338.26626

>  <Cat> (228)
S2347

>  <Name> (228)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (228)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (228)
Others

>  <Form> (228)
Dihydrate

>  <CAS> (228)
6151-25-3

>  <URL> (228)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Sclareol.cdx
csChFnd80/07292009152D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (229)
766

>  <Formula> (229)
C20H36O2

>  <MolWeight> (229)
308.49864

>  <Cat> (229)
S2354

>  <Name> (229)
Sclareol

>  <Synonyms> (229)
N/A

>  <Target> (229)
Others

>  <Form> (229)
Free Base

>  <CAS> (229)
515-03-7

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

$$$$
Isoliquiritigenin.cdx
csChFnd80/07292009152D

 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
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   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
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   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
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 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> (230)
769

>  <Formula> (230)
C15H12O4

>  <MolWeight> (230)
256.25338

>  <Cat> (230)
S2404

>  <Name> (230)
Isoliquiritigenin

>  <Synonyms> (230)
N/A

>  <Target> (230)
Others

>  <Form> (230)
Free Base

>  <CAS> (230)
961-29-5

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

$$$$
Sophocarpine.cdx
csChFnd80/07292009152D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (231)
770

>  <Formula> (231)
C15H22N2O

>  <MolWeight> (231)
246.34798

>  <Cat> (231)
S2405

>  <Name> (231)
Sophocarpine

>  <Synonyms> (231)
N/A

>  <Target> (231)
Others

>  <Form> (231)
Free Base

>  <CAS> (231)
6483-15-4

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

$$$$
Curcumol.cdx
csChFnd80/07292009152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
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 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (232)
772

>  <Formula> (232)
C15H24O2

>  <MolWeight> (232)
236.34986

>  <Cat> (232)
S2407

>  <Name> (232)
Curcumol

>  <Synonyms> (232)
N/A

>  <Target> (232)
JAK

>  <Form> (232)
Free Base

>  <CAS> (232)
4871-97-0

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

$$$$
Astragaloside A.cdx
csChFnd80/07292009152D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (233)
777

>  <Formula> (233)
C41H68O14

>  <MolWeight> (233)
784.97022

>  <Cat> (233)
S2415

>  <Name> (233)
Astragaloside A

>  <Synonyms> (233)
Cyclosiversioside F

>  <Target> (233)
Calcium Channel

>  <Form> (233)
Free Base

>  <CAS> (233)
83207-58-3

>  <URL> (233)
http://www.selleckchem.com/products/astragaloside-a.html

$$$$
LY 411575.cdx
csChFnd80/07292009152D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (234)
794

>  <Formula> (234)
C26H23F2N3O4

>  <MolWeight> (234)
479.4753264

>  <Cat> (234)
S2714

>  <Name> (234)
LY411575

>  <Synonyms> (234)
N/A 

>  <Target> (234)
Gamma-secretase

>  <Form> (234)
Free Base

>  <CAS> (234)
209984-57-6

>  <URL> (234)
http://www.selleckchem.com/products/ly-411575.html

$$$$
TG1012009.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (235)
797

>  <Formula> (235)
C26H35N7O2S

>  <MolWeight> (235)
509.6668

>  <Cat> (235)
S2692

>  <Name> (235)
TG101209

>  <Synonyms> (235)
N/A

>  <Target> (235)
Flt, JAK, c-RET

>  <Form> (235)
Free Base

>  <CAS> (235)
936091-14-4

>  <URL> (235)
http://www.selleckchem.com/products/tg101209.html

$$$$

csChFnd80/07292009152D

 34 34  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (236)
802

>  <Formula> (236)
C22H30Cl2N4O6

>  <MolWeight> (236)
517.4028

>  <Cat> (236)
S2485

>  <Name> (236)
Mitoxantrone 2HCl

>  <Synonyms> (236)
NSC-301739

>  <Target> (236)
Topoisomerase

>  <Form> (236)
Dihydrochloride

>  <CAS> (236)
70476-82-3

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

$$$$
Mycophenolic acid.cdx
csChFnd80/07292009152D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
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  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
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M  END
>  <Mol_ID> (237)
804

>  <Formula> (237)
C17H20O6

>  <MolWeight> (237)
320.3371

>  <Cat> (237)
S2487

>  <Name> (237)
Mycophenolic acid

>  <Synonyms> (237)
Mycophenolate, RS-61443

>  <Target> (237)
Dehydrogenase

>  <Form> (237)
Free Base

>  <CAS> (237)
24280-93-1

>  <URL> (237)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
Olanzapine.cdx
csChFnd80/07292009152D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (238)
808

>  <Formula> (238)
C17H20N4S

>  <MolWeight> (238)
312.4325

>  <Cat> (238)
S2493

>  <Name> (238)
Olanzapine (Zyprexa)

>  <Synonyms> (238)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (238)
5-HT Receptor, Dopamine Receptor

>  <Form> (238)
Free Base

>  <CAS> (238)
132539-06-1

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

$$$$
Rosiglitazone maleate.cdx
csChFnd80/07292009152D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (239)
816

>  <Formula> (239)
C22H23N3O7S

>  <MolWeight> (239)
473.49892

>  <Cat> (239)
S2505

>  <Name> (239)
Rosiglitazone maleate

>  <Synonyms> (239)
N/A

>  <Target> (239)
PPAR

>  <Form> (239)
Maleate

>  <CAS> (239)
155141-29-0

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

$$$$
Ciclopirox.cdx
csChFnd80/07292009152D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (240)
829

>  <Formula> (240)
C12H17NO2

>  <MolWeight> (240)
207.26888

>  <Cat> (240)
S2528

>  <Name> (240)
Ciclopirox (Penlac)

>  <Synonyms> (240)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (240)
ATPase

>  <Form> (240)
Free Base

>  <CAS> (240)
29342-05-0

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

$$$$
CP-690550 citrate.cdx
csChFnd80/07292009152D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5198    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (241)
841

>  <Formula> (241)
C22H28N6O8

>  <MolWeight> (241)
504.49312

>  <Cat> (241)
S5001

>  <Name> (241)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (241)
N/A 

>  <Target> (241)
JAK

>  <Form> (241)
Citrate

>  <CAS> (241)
540737-29-9

>  <URL> (241)
http://www.selleckchem.com/products/CP-690550.html

$$$$
Toremifene Citrate.cdx
csChFnd80/07292009152D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Toremifene Citrate (Fareston, Acapodene)

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Fareston, Acapodene

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Estrogen/progestogen Receptor

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Citrate 

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89778-27-8

>  <URL> (242)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

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844

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C34H50N8O3

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618.8126

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S2235

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BI6727 (Volasertib)

>  <Synonyms> (243)
N/A 

>  <Target> (243)
PLK 

>  <Form> (243)
Free Base

>  <CAS> (243)
755038-65-4

>  <URL> (243)
http://www.selleckchem.com/products/BI6727-Volasertib.html

$$$$
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856

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C26H41N3O5

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475.62084

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MG-132

>  <Synonyms> (244)
N/A 

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Proteasome

>  <Form> (244)
Free Base

>  <CAS> (244)
133407-82-6 

>  <URL> (244)
http://www.selleckchem.com/products/MG132.html

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1092788-83-4

>  <URL> (245)
http://www.selleckchem.com/products/PP121.html

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    9.6914    3.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9018    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1122    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (246)
861

>  <Formula> (246)
C19H18BrN3O

>  <MolWeight> (246)
384.26972

>  <Cat> (246)
S2243

>  <Name> (246)
Degrasyn (WP1130)

>  <Synonyms> (246)
N/A

>  <Target> (246)
DUB, Bcr-Abl

>  <Form> (246)
Free Base

>  <CAS> (246)
856243-80-6

>  <URL> (246)
http://www.selleckchem.com/products/WP1130.html

$$$$
Cortisone acetate.cdx
csChFnd80/07292009152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (247)
865

>  <Formula> (247)
C23H30O6

>  <MolWeight> (247)
402.4807

>  <Cat> (247)
S2559

>  <Name> (247)
Cortisone acetate (Cortone)

>  <Synonyms> (247)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (247)
Glucocorticoid Receptor

>  <Form> (247)
Free Base

>  <CAS> (247)
18357

>  <URL> (247)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Rosiglitazone.cdx
csChFnd80/07292009152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1927    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
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   15.0678    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (248)
867

>  <Formula> (248)
C18H19N3O3S

>  <MolWeight> (248)
357.42676

>  <Cat> (248)
S2556

>  <Name> (248)
Rosiglitazone (Avandia)

>  <Synonyms> (248)
Avandia, BRL-49653

>  <Target> (248)
PPAR

>  <Form> (248)
Free Base

>  <CAS> (248)
122320-73-4

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

$$$$
BKM-120.cdx
csChFnd80/07292009152D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 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
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   10.8993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 14 18  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
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 22 23  1  0  0  0  0
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 24 19  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
>  <Mol_ID> (249)
868

>  <Formula> (249)
C18H21F3N6O2

>  <MolWeight> (249)
410.3935496

>  <Cat> (249)
S2247

>  <Name> (249)
BKM120 (NVP-BKM120)

>  <Synonyms> (249)
N/A 

>  <Target> (249)
PI3K

>  <Form> (249)
Free Base

>  <CAS> (249)
944396-07-0

>  <URL> (249)
http://www.selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/07292009152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (259)
907

>  <Formula> (259)
C21H20O6

>  <MolWeight> (259)
368.3799

>  <Cat> (259)
S1848

>  <Name> (259)
Curcumin

>  <Synonyms> (259)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (259)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (259)
Free Base

>  <CAS> (259)
458-37-7

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

$$$$
GSK1120212.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (260)
913

>  <Formula> (260)
C26H23FIN5O4

>  <MolWeight> (260)
615.3947932

>  <Cat> (260)
S2673

>  <Name> (260)
GSK1120212 (Trametinib)

>  <Synonyms> (260)
GSK212 

>  <Target> (260)
MEK 

>  <Form> (260)
Free Base

>  <CAS> (260)
871700-17-3

>  <URL> (260)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

$$$$
ICG001.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (261)
914

>  <Formula> (261)
C33H32N4O4

>  <MolWeight> (261)
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>  <Cat> (261)
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>  <Name> (261)
ICG-001

>  <Synonyms> (261)
N/A

>  <Target> (261)
Wnt/beta-catenin

>  <Form> (261)
Free Base

>  <CAS> (261)
780757-88-2

>  <URL> (261)
http://www.selleckchem.com/products/icg-001.html

$$$$
PHA-665752.cdx
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N/A 

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mTOR, PI3K

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Free Base

>  <CAS> (266)
1032754-93-0

>  <URL> (266)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

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Dacomitinib (PF299804, PF-00299804)

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N/A

>  <Target> (267)
EGFR

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Free Base

>  <CAS> (267)
1110813-31-4

>  <URL> (267)
http://www.selleckchem.com/products/pf299804.html

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N/A

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GSK-3

>  <Form> (268)
Free Base

>  <CAS> (268)
264218-23-7

>  <URL> (268)
http://www.selleckchem.com/products/sb-415286.html

$$$$
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>  <URL> (269)
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$$$$
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>  <Mol_ID> (270)
950

>  <Formula> (270)
C21H28N6O2

>  <MolWeight> (270)
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S2768

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Dinaciclib (SCH727965)

>  <Synonyms> (270)
N/A 

>  <Target> (270)
CDK

>  <Form> (270)
Free Base

>  <CAS> (270)
779353-01-4

>  <URL> (270)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

$$$$
PAC1.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (271)
956

>  <Formula> (271)
C23H28N4O2

>  <MolWeight> (271)
392.49402

>  <Cat> (271)
S2738

>  <Name> (271)
PAC-1

>  <Synonyms> (271)
Procaspase activating compound 1

>  <Target> (271)
Caspase

>  <Form> (271)
Free Base

>  <CAS> (271)
315183-21-2

>  <URL> (271)
http://www.selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (272)
958

>  <Formula> (272)
C20H22ClN3O2

>  <MolWeight> (272)
371.86058

>  <Cat> (272)
S2627

>  <Name> (272)
Tubastatin A hydrochloride

>  <Synonyms> (272)
N/A

>  <Target> (272)
HDAC

>  <Form> (272)
Hydrochloride

>  <CAS> (272)
1310693-92-5

>  <URL> (272)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
PF-04691502.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (273)
960

>  <Formula> (273)
C22H27N5O4

>  <MolWeight> (273)
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>  <Cat> (273)
S2743

>  <Name> (273)
PF-04691502

>  <Synonyms> (273)
N/A

>  <Target> (273)
mTOR, PI3K, Akt

>  <Form> (273)
Free Base

>  <CAS> (273)
1013101-36-4 

>  <URL> (273)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Lacidipine.cdx
csChFnd80/07292009152D

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   12.1328    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (274)
968

>  <Formula> (274)
C26H33NO6

>  <MolWeight> (274)
455.54332

>  <Cat> (274)
S1994

>  <Name> (274)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (274)
Lacipil, Motens

>  <Target> (274)
Calcium Channel 

>  <Form> (274)
Free Base

>  <CAS> (274)
103890-78-4

>  <URL> (274)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Lonidamine.cdx
csChFnd80/07292009152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (275)
991

>  <Formula> (275)
C15H10Cl2N2O2

>  <MolWeight> (275)
321.1581

>  <Cat> (275)
S2610

>  <Name> (275)
Lonidamine

>  <Synonyms> (275)
N/A

>  <Target> (275)
Others

>  <Form> (275)
Free Base

>  <CAS> (275)
50264-69-2

>  <URL> (275)
http://www.selleckchem.com/products/lonidamine.html

$$$$
Pioglitazone.cdx
csChFnd80/07292009152D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (276)
995

>  <Formula> (276)
C19H20N2O3S

>  <MolWeight> (276)
356.4387

>  <Cat> (276)
S2590

>  <Name> (276)
Pioglitazone (Actos)

>  <Synonyms> (276)
N/A 

>  <Target> (276)
PPAR

>  <Form> (276)
Free Base

>  <CAS> (276)
111025-46-8

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

$$$$
Geniposidic acid.cdx
csChFnd80/07292009152D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5935    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5935    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  3 10  1  6  0  0  0
 11 10  1  1  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  6  0  0  0
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 13 20  1  1  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (277)
1005

>  <Formula> (277)
C16H22O10

>  <MolWeight> (277)
374.33988

>  <Cat> (277)
S2413

>  <Name> (277)
Geniposidic acid

>  <Synonyms> (277)
N/A

>  <Target> (277)
Immunology & Inflammation related

>  <Form> (277)
Free Base

>  <CAS> (277)
27741-01-1

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

$$$$
Idebenone.cdx
csChFnd80/07292009152D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7701    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (278)
1007

>  <Formula> (278)
C19H30O5

>  <MolWeight> (278)
338.4385

>  <Cat> (278)
S2605

>  <Name> (278)
Idebenone

>  <Synonyms> (278)
N/A

>  <Target> (278)
ROS

>  <Form> (278)
Free Base

>  <CAS> (278)
58186-27-9

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

$$$$
Thalidomide.cdx
csChFnd80/07292009152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (279)
1023

>  <Formula> (279)
C13H10N2O4

>  <MolWeight> (279)
258.2295

>  <Cat> (279)
S1193

>  <Name> (279)
Thalidomide

>  <Synonyms> (279)
Thalomid 

>  <Target> (279)
E3 Ligase ,TNF-alpha

>  <Form> (279)
Free Base

>  <CAS> (279)
50-35-1

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

$$$$
Dacarbazine.cdx
csChFnd80/07292009152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (280)
1026

>  <Formula> (280)
C6H10N6O

>  <MolWeight> (280)
182.1832

>  <Cat> (280)
S1221

>  <Name> (280)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (280)
DTIC 

>  <Target> (280)
DNA/RNA Synthesis

>  <Form> (280)
Free Base

>  <CAS> (280)
891986

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

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/07292009152D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (281)
1030

>  <Formula> (281)
C14H22N2O

>  <MolWeight> (281)
234.33728

>  <Cat> (281)
S1357

>  <Name> (281)
Lidocaine (Alphacaine)

>  <Synonyms> (281)
Alphacaine, Xylocaine, lignocaine

>  <Target> (281)
Histamine Receptor

>  <Form> (281)
Free Base

>  <CAS> (281)
137-58-6

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

$$$$
PHA.cdx
csChFnd80/07292009152D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    5.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    6.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (282)
1034

>  <Formula> (282)
C12H11N3O

>  <MolWeight> (282)
213.23524

>  <Cat> (282)
S2742

>  <Name> (282)
PHA-767491

>  <Synonyms> (282)
N/A 

>  <Target> (282)
CDK

>  <Form> (282)
Free Base

>  <CAS> (282)
845714-00-3

>  <URL> (282)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Sodium salicylate.cdx
csChFnd80/07292009152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (283)
1036

>  <Formula> (283)
C7H6NaO3

>  <MolWeight> (283)
161.11051

>  <Cat> (283)
S3137

>  <Name> (283)
Sodium salicylate

>  <Synonyms> (283)
N/A 

>  <Target> (283)
NF-¦ÊB

>  <Form> (283)
sodium salt

>  <CAS> (283)
54-21-7

>  <URL> (283)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/07292009152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (284)
1039

>  <Formula> (284)
C12H10FN3O2S

>  <MolWeight> (284)
279.2901032

>  <Cat> (284)
S2824

>  <Name> (284)
TPCA-1

>  <Synonyms> (284)
N/A 

>  <Target> (284)
IKK

>  <Form> (284)
Free Base

>  <CAS> (284)
507475-17-4

>  <URL> (284)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Tideglusib.cdx
csChFnd80/07292009152D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.0229    0.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5903    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  2  0  0  0  0
 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (285)
1068

>  <Formula> (285)
C19H14N2O2S

>  <MolWeight> (285)
334.39166

>  <Cat> (285)
S2823

>  <Name> (285)
Tideglusib

>  <Synonyms> (285)
N/A 

>  <Target> (285)
GSK-3

>  <Form> (285)
Free Base

>  <CAS> (285)
865854-05-3 

>  <URL> (285)
http://www.selleckchem.com/products/tideglusib.html

$$$$
Ascorbic acid.cdx
csChFnd80/07292009152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (286)
1070

>  <Formula> (286)
C6H8O6

>  <MolWeight> (286)
176.12412

>  <Cat> (286)
S3114

>  <Name> (286)
Vitamin C (Ascorbic acid)

>  <Synonyms> (286)
N/A 

>  <Target> (286)
Vitamin

>  <Form> (286)
Free Base

>  <CAS> (286)
50-81-7

>  <URL> (286)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/07292009152D

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 28 25  1  0  0  0  0
 23 29  1  1  0  0  0
 15 30  1  1  0  0  0
 25 31  1  0  0  0  0
 11 32  1  6  0  0  0
 19 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 29 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
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 33 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 52 47  1  0  0  0  0
M  END
>  <Mol_ID> (287)
1072

>  <Formula> (287)
C40H57N5O7

>  <MolWeight> (287)
719.90988

>  <Cat> (287)
S2853

>  <Name> (287)
Carfilzomib (PR-171)

>  <Synonyms> (287)
N/A 

>  <Target> (287)
Proteasome

>  <Form> (287)
Free Base

>  <CAS> (287)
868540-17-4

>  <URL> (287)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
WHI-P154.cdx
csChFnd80/07292009152D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (288)
1090

>  <Formula> (288)
C16H14BrN3O3

>  <MolWeight> (288)
376.20466

>  <Cat> (288)
S2867

>  <Name> (288)
WHI-P154

>  <Synonyms> (288)
N/A

>  <Target> (288)
JAK, EGFR

>  <Form> (288)
Free Base

>  <CAS> (288)
211555-04-3

>  <URL> (288)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/07292009152D

 24 24  0  0  0  0  0  0  0  0999 V2000
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  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (289)
1096

>  <Formula> (289)
C18H22Cl2N2O2

>  <MolWeight> (289)
369.28548

>  <Cat> (289)
S3063

>  <Name> (289)
Diclofenac Diethylamine

>  <Synonyms> (289)
N/A

>  <Target> (289)
COX

>  <Form> (289)
Diethylamine

>  <CAS> (289)
78213-16-8

>  <URL> (289)
http://www.selleckchem.com/products/diclofenac-diethylamine.html

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/07292009152D

 20 20  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (290)
1097

>  <Formula> (290)
C14H10Cl2KNO2

>  <MolWeight> (290)
334.239

>  <Cat> (290)
S3062

>  <Name> (290)
Diclofenac Potassium

>  <Synonyms> (290)
N/A

>  <Target> (290)
Immunology & Inflammation related

>  <Form> (290)
Potassium

>  <CAS> (290)
15307-81-0

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

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/07292009152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (291)
1107

>  <Formula> (291)
C9H10O3

>  <MolWeight> (291)
166.1739

>  <Cat> (291)
S2425

>  <Name> (291)
Apocynin (Acetovanillone)

>  <Synonyms> (291)
N/A

>  <Target> (291)
NADPH oxidase

>  <Form> (291)
Free Base

>  <CAS> (291)
498-02-2

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

$$$$
Gambogic acid.cdx
csChFnd80/07292009152D

 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
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    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
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 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
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 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
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 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
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 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 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> (292)
1109

>  <Formula> (292)
C38H44O8

>  <MolWeight> (292)
628.75116

>  <Cat> (292)
S2448

>  <Name> (292)
Gambogic Acid

>  <Synonyms> (292)
N/A

>  <Target> (292)
Bcl-2,Caspase

>  <Form> (292)
Free Base

>  <CAS> (292)
2752-65-0

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

$$$$
MRS 2578.cdx
csChFnd80/07292009152D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0513    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    4.8969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    1.3935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9599    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1742    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1742    5.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9599    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6943    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 12  1  2  0  0  0  0
 17  1  1  0  0  0  0
  2 18  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3  8  2  0  0  0  0
  9  3  2  0  0  0  0
  4  7  2  0  0  0  0
 10  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
 15 13  2  0  0  0  0
 23 13  1  0  0  0  0
 16 14  2  0  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 28 17  1  0  0  0  0
 18 27  1  0  0  0  0
 26 19  2  0  0  0  0
 25 20  2  0  0  0  0
 21 23  2  0  0  0  0
 26 21  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 27 29  1  0  0  0  0
 30 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (293)
1113

>  <Formula> (293)
C20H20N6S4

>  <MolWeight> (293)
472.673

>  <Cat> (293)
S2855

>  <Name> (293)
MRS 2578

>  <Synonyms> (293)
N/A

>  <Target> (293)
P2 Receptor

>  <Form> (293)
Free Base

>  <CAS> (293)
711019-86-2

>  <URL> (293)
http://www.selleckchem.com/products/mrs-2578.html

$$$$
Betulinic acid.cdx
csChFnd80/07292009152D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <CAS> (294)
472-15-1

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

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Free Base

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38748-32-2

>  <URL> (295)
http://www.selleckchem.com/products/triptolide.html

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504433-23-2

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Salubrinal

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137975-06-5

>  <URL> (299)
http://www.selleckchem.com/products/salubrinal.html

$$$$
Melatonin.cdx
csChFnd80/07292009152D

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C13H16N2O2

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S1204

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Melatonin

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Melatonex

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MT Receptor

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Free Base

>  <CAS> (300)
73-31-4

>  <URL> (300)
http://www.selleckchem.com/products/Melatonin.html

$$$$
Linezolid.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (301)
1179

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C23H23N7O5

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477.47262

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S1497

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Pralatrexate(Folotyn)

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Folotyn

>  <Target> (301)
DHFR

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Free Base

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146464-95-1

>  <URL> (301)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
Pranoprofen.cdx
csChFnd80/07292009152D

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1187

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C15H13NO3

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Pranoprofen

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N/A

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COX

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52549-17-4

>  <URL> (302)
http://www.selleckchem.com/products/pranoprofen.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/07292009152D

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1195

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C24H36O5

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S2061

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Lovastatin (Mevacor)

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N/A

>  <Target> (303)
HMG-CoA Reductase

>  <Form> (303)
Free Base

>  <CAS> (303)
75330-75-5

>  <URL> (303)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (304)
1203

>  <Formula> (304)
C66H68CaF2N4O10

>  <MolWeight> (304)
1155.3417264

>  <Cat> (304)
S2077

>  <Name> (304)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (304)
N/A

>  <Target> (304)
HMG-CoA Reductase

>  <Form> (304)
Calcium 

>  <CAS> (304)
134523-03-8

>  <URL> (304)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (305)
1205

>  <Formula> (305)
C27H35ClN2O7

>  <MolWeight> (305)
535.029

>  <Cat> (305)
S2079

>  <Name> (305)
Moexipril HCl

>  <Synonyms> (305)
N/A

>  <Target> (305)
RAAS

>  <Form> (305)
Hydrochloride

>  <CAS> (305)
82586-52-5

>  <URL> (305)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/07292009152D

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 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (306)
1214

>  <Formula> (306)
C13H17NO3S

>  <MolWeight> (306)
267.34398

>  <Cat> (306)
S2102

>  <Name> (306)
Rasagiline mesylate

>  <Synonyms> (306)
N/A

>  <Target> (306)
MAO

>  <Form> (306)
Mesylate

>  <CAS> (306)
161735-79-1

>  <URL> (306)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/07292009152D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (307)
1240

>  <Formula> (307)
C18H14N4O5S

>  <MolWeight> (307)
398.39256

>  <Cat> (307)
S1576

>  <Name> (307)
Sulfasalazine (Azulfidine)

>  <Synonyms> (307)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (307)
COX,NF-¦ÊB

>  <Form> (307)
Free Base

>  <CAS> (307)
599-79-1

>  <URL> (307)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
BAY 11-7082.cdx
csChFnd80/07292009152D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.4193    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> (308)
1242

>  <Formula> (308)
C10H9NO2S

>  <MolWeight> (308)
207.24896

>  <Cat> (308)
S2913

>  <Name> (308)
BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (308)
N/A

>  <Target> (308)
I¦ÊB/IKK

>  <Form> (308)
Free Base

>  <CAS> (308)
19542-67-7

>  <URL> (308)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Apoptosis Activator II.cdx
csChFnd80/07292009152D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (309)
1243

>  <Formula> (309)
C15H9Cl2NO2

>  <MolWeight> (309)
306.14346

>  <Cat> (309)
S2927

>  <Name> (309)
Apoptosis Activator 2

>  <Synonyms> (309)
N/A

>  <Target> (309)
Caspase

>  <Form> (309)
Free Base

>  <CAS> (309)
79183-19-0

>  <URL> (309)
http://www.selleckchem.com/products/apoptosis-activator-2.html

$$$$
GNF-2.cdx
csChFnd80/07292009152D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (310)
1244

>  <Formula> (310)
C18H13F3N4O2

>  <MolWeight> (310)
374.3166296

>  <Cat> (310)
S2899

>  <Name> (310)
GNF-2

>  <Synonyms> (310)
N/A

>  <Target> (310)
Bcr-Abl

>  <Form> (310)
Free Base

>  <CAS> (310)
778270-11-4

>  <URL> (310)
http://www.selleckchem.com/products/gnf-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/07292009152D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (311)
1245

>  <Formula> (311)
C16H19BrN2OS

>  <MolWeight> (311)
367.30386

>  <Cat> (311)
S2929

>  <Name> (311)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (311)
N/A

>  <Target> (311)
p53

>  <Form> (311)
HBr

>  <CAS> (311)
63208-82-2

>  <URL> (311)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/07292009152D

 46 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (312)
1259

>  <Formula> (312)
C32H30FN3O10

>  <MolWeight> (312)
635.5931032

>  <Cat> (312)
S4001

>  <Name> (312)
Cabozantinib malate

>  <Synonyms> (312)
N/A

>  <Target> (312)
VEGFR

>  <Form> (312)
Malate

>  <CAS> (312)
1140909-48-3

>  <URL> (312)
http://www.selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-06405761.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (313)
1264

>  <Formula> (313)
C16H17N3O4S

>  <MolWeight> (313)
347.38888

>  <Cat> (313)
S1216

>  <Name> (313)
PFI-1(PF-6405761) 

>  <Synonyms> (313)
PF-06405761

>  <Target> (313)
Epigenetic Reader Domain

>  <Form> (313)
Free Base

>  <CAS> (313)
1403764-72-6

>  <URL> (313)
http://www.selleckchem.com/products/pfl-1.html

$$$$
Lithocholic acid.cdx
csChFnd80/07292009152D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (314)
1268

>  <Formula> (314)
C24H40O3

>  <MolWeight> (314)
376.5726

>  <Cat> (314)
S4003

>  <Name> (314)
Lithocholic acid

>  <Synonyms> (314)
N/A

>  <Target> (314)
FXR

>  <Form> (314)
Free Base

>  <CAS> (314)
434-13-9

>  <URL> (314)
http://www.selleckchem.com/products/lithocholic-acid.html

$$$$
QNZ.cdx
csChFnd80/07292009152D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (315)
1281

>  <Formula> (315)
C22H20N4O

>  <MolWeight> (315)
356.4204

>  <Cat> (315)
S4902

>  <Name> (315)
QNZ (EVP4593)

>  <Synonyms> (315)
N/A

>  <Target> (315)
NF-¦ÊB

>  <Form> (315)
Free Base

>  <CAS> (315)
545380-34-5

>  <URL> (315)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
Griseofulvin.cdx
csChFnd80/07292009152D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
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  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
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  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (316)
1311

>  <Formula> (316)
C17H17ClO6

>  <MolWeight> (316)
352.76628

>  <Cat> (316)
S4071

>  <Name> (316)
Griseofulvin

>  <Synonyms> (316)
N/A

>  <Target> (316)
Microtubule Associated

>  <Form> (316)
Free Base

>  <CAS> (316)
126-07-8

>  <URL> (316)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/07292009152D

 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
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    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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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
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
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 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> (317)
1333

>  <Formula> (317)
C10H11NaO2

>  <MolWeight> (317)
186.18291

>  <Cat> (317)
S4125

>  <Name> (317)
Sodium Phenylbutyrate

>  <Synonyms> (317)
N/A

>  <Target> (317)
HDAC

>  <Form> (317)
Sodium Salt

>  <CAS> (317)
1716-12-7

>  <URL> (317)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/07292009152D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (318)
1379

>  <Formula> (318)
C16H19N3O4S

>  <MolWeight> (318)
349.40476

>  <Cat> (318)
S2693

>  <Name> (318)
Resminostat (RAS2410)

>  <Synonyms> (318)
4SC-201, BYK408740

>  <Target> (318)
HDAC

>  <Form> (318)
Free Base

>  <CAS> (318)
864814-88-0

>  <URL> (318)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Cepharanthine.cdx
csChFnd80/07292009152D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6329    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2702    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    6.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0040    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
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 17 12  1  0  0  0  0
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 20 21  1  0  0  0  0
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 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 33 39  1  1  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 35  1  0  0  0  0
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 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (319)
1385

>  <Formula> (319)
C37H38N2O6

>  <MolWeight> (319)
606.70742

>  <Cat> (319)
S4238

>  <Name> (319)
Cepharanthine

>  <Synonyms> (319)
N/A

>  <Target> (319)
TNF-alpha

>  <Form> (319)
Free Base

>  <CAS> (319)
481-49-2

>  <URL> (319)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
b-AP15.cdx
csChFnd80/07292009152D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (320)
1399

>  <Formula> (320)
C22H17N3O6

>  <MolWeight> (320)
419.38688

>  <Cat> (320)
S4920

>  <Name> (320)
b-AP15

>  <Synonyms> (320)
N/A

>  <Target> (320)
DUB

>  <Form> (320)
Free Base

>  <CAS> (320)
1009817-63-3

>  <URL> (320)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Benzbromarone .cdx
csChFnd80/07292009152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (321)
1419

>  <Formula> (321)
C17H12Br2O3

>  <MolWeight> (321)
424.08338

>  <Cat> (321)
S4221

>  <Name> (321)
Benzbromarone

>  <Synonyms> (321)
N/A

>  <Target> (321)
P450 (e.g. CYP17)

>  <Form> (321)
Free Base

>  <CAS> (321)
3562-84-3

>  <URL> (321)
http://www.selleckchem.com/products/benzbromarone.html

$$$$
Clofibric acid.cdx
csChFnd80/07292009152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    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> (322)
1428

>  <Formula> (322)
C10H11ClO3

>  <MolWeight> (322)
214.64554

>  <Cat> (322)
S4207

>  <Name> (322)
Clofibric acid

>  <Synonyms> (322)
N/A

>  <Target> (322)
PPAR

>  <Form> (322)
Free Base

>  <CAS> (322)
882-09-7

>  <URL> (322)
http://www.selleckchem.com/products/clofibric-acid.html

$$$$
Cysteamine HCl.cdx
csChFnd80/07292009152D

  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
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    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (323)
1429

>  <Formula> (323)
C2H8ClNS

>  <MolWeight> (323)
113.60962

>  <Cat> (323)
S4206

>  <Name> (323)
Cysteamine HCl

>  <Synonyms> (323)
N/A

>  <Target> (323)
Others

>  <Form> (323)
Hydrochloride

>  <CAS> (323)
156-57-0

>  <URL> (323)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
fidaxomicin.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (324)
1432

>  <Formula> (324)
C52H74Cl2O18

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DNA/RNA Synthes

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Free Base

>  <CAS> (324)
873857-62-6

>  <URL> (324)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
mevastatin.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (325)
1436

>  <Formula> (325)
C23H34O5

>  <MolWeight> (325)
390.51306

>  <Cat> (325)
S4223

>  <Name> (325)
Mevastatin

>  <Synonyms> (325)
N/A

>  <Target> (325)
HMG-CoA Reductase

>  <Form> (325)
Free Base

>  <CAS> (325)
73573-88-3

>  <URL> (325)
http://www.selleckchem.com/products/mevastatin.html

$$$$
HA14-1.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (326)
1455

>  <Formula> (326)
C17H17BrN2O5

>  <MolWeight> (326)
409.23128

>  <Cat> (326)
S1071

>  <Name> (326)
HA14-1

>  <Synonyms> (326)
HA141

>  <Target> (326)
Bcl-2

>  <Form> (326)
Free Base

>  <CAS> (326)
65673-63-4

>  <URL> (326)
http://www.selleckchem.com/products/HA14-1.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (327)
1465

>  <Formula> (327)
C8H7NO2S

>  <MolWeight> (327)
181.21168

>  <Cat> (327)
S2930

>  <Name> (327)
Pifithrin-¦Ì

>  <Synonyms> (327)
NSC 303580, PFT¦Ì

>  <Target> (327)
p53

>  <Form> (327)
Free Base

>  <CAS> (327)
64984-31-2

>  <URL> (327)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (328)
1467

>  <Formula> (328)
C15H13FO2

>  <MolWeight> (328)
244.2609232

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S1679

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Flurbiprofen

>  <Synonyms> (328)
Urbifen, Ansaid, Flurwood, Froben

>  <Target> (328)
COX

>  <Form> (328)
Free Base

>  <CAS> (328)
51543-39-6

>  <URL> (328)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Mitotane.cdx
csChFnd80/07292009152D

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>  <Formula> (329)
C14H10Cl4

>  <MolWeight> (329)
320.0412

>  <Cat> (329)
S1732

>  <Name> (329)
Mitotane

>  <Synonyms> (329)
Lysodren, Mitotan

>  <Target> (329)
Others

>  <Form> (329)
Free Base

>  <CAS> (329)
53-19-0

>  <URL> (329)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

$$$$
Tamibarotene.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (330)
1492

>  <Formula> (330)
C22H25NO3

>  <MolWeight> (330)
351.4388

>  <Cat> (330)
S4260

>  <Name> (330)
Tamibarotene

>  <Synonyms> (330)
N/A

>  <Target> (330)
Retinoid Receptor

>  <Form> (330)
Free Base

>  <CAS> (330)
94497-51-5

>  <URL> (330)
http://www.selleckchem.com/products/tamibarotene.html

$$$$
TTNPB.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (331)
1495

>  <Formula> (331)
C24H28O2

>  <MolWeight> (331)
348.47792

>  <Cat> (331)
S4627

>  <Name> (331)
TTNPB

>  <Synonyms> (331)
Ro 13-7410

>  <Target> (331)
Retinoid Receptor

>  <Form> (331)
Free Base

>  <CAS> (331)
71441-28-6

>  <URL> (331)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (332)
1499

>  <Formula> (332)
C25H35ClN4O2S

>  <MolWeight> (332)
491.089

>  <Cat> (332)
S4900

>  <Name> (332)
Tenovin-6

>  <Synonyms> (332)
N/A

>  <Target> (332)
p53,Sirtuin

>  <Form> (332)
Free Base

>  <CAS> (332)
1011557-82-6

>  <URL> (332)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (333)
1502

>  <Formula> (333)
C46H58N4O14S

>  <MolWeight> (333)
923.03612

>  <Cat> (333)
S1241

>  <Name> (333)
Vincristine Sulfate

>  <Synonyms> (333)
Leurocristine

>  <Target> (333)
Microtubule Associ

>  <Form> (333)
Free Base

>  <CAS> (333)
2068-78-2

>  <URL> (333)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/07292009152D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (334)
1532

>  <Formula> (334)
C22H26ClF2NO4

>  <MolWeight> (334)
441.8959464

>  <Cat> (334)
S1549

>  <Name> (334)
Nebivolol HCl

>  <Synonyms> (334)
N/A

>  <Target> (334)
Adrenergic Receptor

>  <Form> (334)
Hydrochloride

>  <CAS> (334)
152520-56-4

>  <URL> (334)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (335)
1534

>  <Formula> (335)
C44H69NO12

>  <MolWeight> (335)
804.01816

>  <Cat> (335)
S5003

>  <Name> (335)
Tacrolimus (FK506)

>  <Synonyms> (335)
FR900506

>  <Target> (335)
mTOR

>  <Form> (335)
Free Base

>  <CAS> (335)
104987-11-3

>  <URL> (335)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/07292009152D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (336)
1536

>  <Formula> (336)
C17H18N6

>  <MolWeight> (336)
306.36502

>  <Cat> (336)
S1378

>  <Name> (336)
Ruxolitinib (INCB018424)

>  <Synonyms> (336)
N/A

>  <Target> (336)
JAK

>  <Form> (336)
Free Base

>  <CAS> (336)
941678-49-5

>  <URL> (336)
http://www.selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (337)
1537

>  <Formula> (337)
C56H87NO16

>  <MolWeight> (337)
1030.28708

>  <Cat> (337)
S1044

>  <Name> (337)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (337)
N/A

>  <Target> (337)
mTOR

>  <Form> (337)
Free Base

>  <CAS> (337)
162635-04-3

>  <URL> (337)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (338)
1542

>  <Formula> (338)
C25H31N7O6

>  <MolWeight> (338)
525.55694

>  <Cat> (338)
S2018

>  <Name> (338)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (338)
N/A

>  <Target> (338)
FLT3

>  <Form> (338)
Free Base

>  <CAS> (338)
1291074-87-7

>  <URL> (338)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
S3027.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (339)
1553

>  <Formula> (339)
C30H30CaO8

>  <MolWeight> (339)
558.6324

>  <Cat> (339)
S3027

>  <Name> (339)
Fenoprofen calcium hydrate

>  <Synonyms> (339)
N/A

>  <Target> (339)
Immunology & Inflammation related

>  <Form> (339)
Calcium dihydrate salt

>  <CAS> (339)
71720-56-4

>  <URL> (339)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
S4503.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (340)
1556

>  <Formula> (340)
C18H32CaN2O10

>  <MolWeight> (340)
476.53208

>  <Cat> (340)
S4503

>  <Name> (340)
Calcium D-Panthotenate

>  <Synonyms> (340)
D-Pantothenic Acid Calcium

>  <Target> (340)
Vitamin

>  <Form> (340)
Free Base

>  <CAS> (340)
137-08-6

>  <URL> (340)
http://www.selleckchem.com/products/calcium-d-panthotenate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (341)
1557

>  <Formula> (341)
C32H34O10

>  <MolWeight> (341)
578.60636

>  <Cat> (341)
S2303

>  <Name> (341)
gossypol-Acetic acid

>  <Synonyms> (341)
Pogosin, AT101

>  <Target> (341)
Dehydrogenase

>  <Form> (341)
Acetate

>  <CAS> (341)
12542-36-8

>  <URL> (341)
http://www.selleckchem.com/products/Gossypol.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (342)
1558

>  <Formula> (342)
C21H28Cl2N6O2

>  <MolWeight> (342)
467.39202

>  <Cat> (342)
S1096

>  <Name> (342)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (342)
N/A

>  <Target> (342)
HDAC

>  <Form> (342)
Dihydrochloride

>  <CAS> (342)
875320-31-3

>  <URL> (342)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/07292009152D

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    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (343)
1563

>  <Formula> (343)
C32H37NO8

>  <MolWeight> (343)
563.63808

>  <Cat> (343)
S1238

>  <Name> (343)
Tamoxifen

>  <Synonyms> (343)
10540-29-1

>  <Target> (343)
Estrogen/progestogen Receptor

>  <Form> (343)
Free Base

>  <CAS> (343)
ICI 46474

>  <URL> (343)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Furazolidone.cdx
csChFnd80/07292009152D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (344)
1580

>  <Formula> (344)
C8H7N3O5

>  <MolWeight> (344)
225.15828

>  <Cat> (344)
S4528

>  <Name> (344)
Furazolidone

>  <Synonyms> (344)
N/A

>  <Target> (344)
Antifection

>  <Form> (344)
Free Base

>  <CAS> (344)
67-45-8

>  <URL> (344)
http://www.selleckchem.com/products/furazolidone.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/07292009152D

 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> (345)
1597

>  <Formula> (345)
C16H14F2N3NaO4S

>  <MolWeight> (345)
405.3516364

>  <Cat> (345)
S4538

>  <Name> (345)
Pantoprazole sodium

>  <Synonyms> (345)
SKF96022 sodium, BY-1023 sodium

>  <Target> (345)
Proton Pump

>  <Form> (345)
Free Base

>  <CAS> (345)
138786-67-1

>  <URL> (345)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/07292009152D

 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> (346)
1598

>  <Formula> (346)
C7H6O3

>  <MolWeight> (346)
138.12074

>  <Cat> (346)
S4539

>  <Name> (346)
Salicylic acid

>  <Synonyms> (346)
2-Hydroxybenzoic acid

>  <Target> (346)
COX

>  <Form> (346)
Free Base

>  <CAS> (346)
69-72-7

>  <URL> (346)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/07292009152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (347)
1643

>  <Formula> (347)
C16H13N3O3

>  <MolWeight> (347)
295.29272

>  <Cat> (347)
S4610

>  <Name> (347)
Mebendazole

>  <Synonyms> (347)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (347)
Antifection

>  <Form> (347)
Free Base

>  <CAS> (347)
31431-39-7

>  <URL> (347)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/07292009152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (348)
1645

>  <Formula> (348)
C7H6O5

>  <MolWeight> (348)
170.11954

>  <Cat> (348)
S4603

>  <Name> (348)
Gallic acid

>  <Synonyms> (348)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (348)
ROS

>  <Form> (348)
Free Base

>  <CAS> (348)
149-91-7

>  <URL> (348)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/07292009152D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (349)
1682

>  <Formula> (349)
C18H20N3NaO3S

>  <MolWeight> (349)
381.42447

>  <Cat> (349)
S4665

>  <Name> (349)
Rebeprazole sodium

>  <Synonyms> (349)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (349)
Proton Pump

>  <Form> (349)
sodium salt

>  <CAS> (349)
117976-90-6

>  <URL> (349)
http://www.selleckchem.com/products/rebeprazole-sodium.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/07292009152D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (350)
1689

>  <Formula> (350)
C14H23ClN2O

>  <MolWeight> (350)
270.79822

>  <Cat> (350)
S4667

>  <Name> (350)
Lidocaine hydrochloride

>  <Synonyms> (350)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (350)
Others

>  <Form> (350)
hydrochloride

>  <CAS> (350)
73-78-9

>  <URL> (350)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
AT-406.cdx
csChFnd80/07292009152D

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   13.3727    4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    3.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4568    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764    2.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 17  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 21  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  1  1  0  0  0
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 20 22  1  1  0  0  0
 27 41  2  0  0  0  0
M  END
>  <Mol_ID> (351)
1695

>  <Formula> (351)
C32H43N5O4

>  <MolWeight> (351)
561.71492

>  <Cat> (351)
S2754

>  <Name> (351)
AT-406

>  <Synonyms> (351)
N/A

>  <Target> (351)
IAP

>  <Form> (351)
Free Base

>  <CAS> (351)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (351)
http://www.selleckchem.com/products/at-406.html

$$$$
S4686 Escin.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (352)
1698

>  <Formula> (352)
C55H86O24

>  <MolWeight> (352)
1131.25694

>  <Cat> (352)
S4690

>  <Name> (352)
Escin

>  <Synonyms> (352)
Aescin

>  <Target> (352)
Immunology & Inflammation related

>  <Form> (352)
Free Base

>  <CAS> (352)
6805-41-0

>  <URL> (352)
http://www.selleckchem.com/products/escin.html

$$$$
TH-302.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (353)
1699

>  <Formula> (353)
C9H16Br2N5O4P

>  <MolWeight> (353)
449.036201

>  <Cat> (353)
S2757

>  <Name> (353)
TH-302

>  <Synonyms> (353)
N/A

>  <Target> (353)
P450

>  <Form> (353)
free base

>  <CAS> (353)
918633-87-1

>  <URL> (353)
http://www.selleckchem.com/products/th-302.html

$$$$
S4711 Esculetin.cdx
csChFnd80/07292009152D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (354)
1702

>  <Formula> (354)
C9H6O4

>  <MolWeight> (354)
178.14154

>  <Cat> (354)
S4711

>  <Name> (354)
Esculetin

>  <Synonyms> (354)
Cichorigenin|Aesculetin

>  <Target> (354)
Others

>  <Form> (354)
Free Base

>  <CAS> (354)
305-01-1

>  <URL> (354)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/07292009152D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (355)
1703

>  <Formula> (355)
C10H7NO3

>  <MolWeight> (355)
189.16748

>  <Cat> (355)
S4719

>  <Name> (355)
Kynurenic acid

>  <Synonyms> (355)
Quinurenic acid|Kynurenate

>  <Target> (355)
Others

>  <Form> (355)
Free Base

>  <CAS> (355)
492-27-3

>  <URL> (355)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4717 Isatin.cdx
csChFnd80/07292009152D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (356)
1705

>  <Formula> (356)
C8H5NO2

>  <MolWeight> (356)
147.1308

>  <Cat> (356)
S4717

>  <Name> (356)
Isatin

>  <Synonyms> (356)
2,3-Indolinedione

>  <Target> (356)
MAO

>  <Form> (356)
Free Base

>  <CAS> (356)
91-56-5

>  <URL> (356)
http://www.selleckchem.com/products/isatin.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/07292009152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (357)
1709

>  <Formula> (357)
C10H20O

>  <MolWeight> (357)
156.2652

>  <Cat> (357)
S4714

>  <Name> (357)
(-)-Menthol

>  <Synonyms> (357)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (357)
Others

>  <Form> (357)
Free Base

>  <CAS> (357)
2216-51-5

>  <URL> (357)
http://www.selleckchem.com/products/-menthol.html

$$$$
TEGISON (etretinate).cdx
csChFnd80/07292009152D

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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
>  <Mol_ID> (358)
1710

>  <Formula> (358)
C23H30O3

>  <MolWeight> (358)
354.4825

>  <Cat> (358)
S4699

>  <Name> (358)
Etretinate

>  <Synonyms> (358)
N/A

>  <Target> (358)
Retinoid Receptor

>  <Form> (358)
Free Base

>  <CAS> (358)
54350-48-0

>  <URL> (358)
http://www.selleckchem.com/products/etretinate.html

$$$$
S4726 Lauric Acid.cdx
csChFnd80/07292009152D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (359)
1711

>  <Formula> (359)
C12H24O2

>  <MolWeight> (359)
200.31776

>  <Cat> (359)
S4726

>  <Name> (359)
Lauric Acid

>  <Synonyms> (359)
N/A

>  <Target> (359)
Others

>  <Form> (359)
Free Base

>  <CAS> (359)
143-07-7

>  <URL> (359)
http://www.selleckchem.com/products/lauric-acid.html

$$$$
Pantoprazole.cdx
csChFnd80/07292009152D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (360)
1713

>  <Formula> (360)
C16H15F2N3O4S

>  <MolWeight> (360)
383.3698064

>  <Cat> (360)
S2105

>  <Name> (360)
Pantoprazole (Protonix)

>  <Synonyms> (360)
N/A

>  <Target> (360)
Proton Pump

>  <Form> (360)
Free Base

>  <CAS> (360)
102625-70-7

>  <URL> (360)
http://www.selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/07292009152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (361)
1714

>  <Formula> (361)
C6H12O5

>  <MolWeight> (361)
164.15648

>  <Cat> (361)
S4701

>  <Name> (361)
2-Deoxy-D-glucose

>  <Synonyms> (361)
2-deoxyglucose, NSC 15193

>  <Target> (361)
Others

>  <Form> (361)
Free Base

>  <CAS> (361)
154-17-6

>  <URL> (361)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/07292009152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (362)
1716

>  <Formula> (362)
C15H14O6

>  <MolWeight> (362)
290.26806

>  <Cat> (362)
S4723

>  <Name> (362)
(-)Epicatechin

>  <Synonyms> (362)
L-Epicatechin, (-)-Epicatechol

>  <Target> (362)
Others

>  <Form> (362)
Free Base

>  <CAS> (362)
490-46-0

>  <URL> (362)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/07292009152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (363)
1719

>  <Formula> (363)
C12H16ClN

>  <MolWeight> (363)
209.71514

>  <Cat> (363)
S4732

>  <Name> (363)
MPTP hydrochloride

>  <Synonyms> (363)
N/A

>  <Target> (363)
Dopamine Receptor

>  <Form> (363)
hydrochloride

>  <CAS> (363)
23007-85-4

>  <URL> (363)
http://www.selleckchem.com/products/mptp-hydrochloride.html

$$$$
MK4827.cdx
csChFnd80/07292009152D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (364)
1720

>  <Formula> (364)
C19H20N4O

>  <MolWeight> (364)
320.3883

>  <Cat> (364)
S2741

>  <Name> (364)
MK-4827(Niraparib)

>  <Synonyms> (364)
N/A

>  <Target> (364)
PARP

>  <Form> (364)
Free Base

>  <CAS> (364)
1038915-60-4

>  <URL> (364)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/07292009152D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (365)
1721

>  <Formula> (365)
C36H30O16

>  <MolWeight> (365)
718.6138

>  <Cat> (365)
S4735

>  <Name> (365)
Salvianolic acid B

>  <Synonyms> (365)
Lithospermate B

>  <Target> (365)
Others

>  <Form> (365)
Free Base

>  <CAS> (365)
121521-90-2

>  <URL> (365)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/07292009152D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0821    3.4730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3033    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8908    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0821    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    5.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6198    3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    3.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8908    5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    6.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0821    6.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4657    4.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    2.0611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4484    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    4.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0011    7.3214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0643    7.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3354    7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    2.0611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2589    6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5752    6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4985    5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0875    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329    6.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    6.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3642    8.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    8.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 14  1  1  0  0  0
 13 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  1  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <Mol_ID> (366)
1727

>  <Formula> (366)
C30H52O3

>  <MolWeight> (366)
460.73208

>  <Cat> (366)
S4746

>  <Name> (366)
(20S)-Protopanaxadiol

>  <Synonyms> (366)
20-Epiprotopanaxadiol

>  <Target> (366)
Others

>  <Form> (366)
Free Base

>  <CAS> (366)
30636-90-9

>  <URL> (366)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/07292009152D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (367)
1730

>  <Formula> (367)
C11H6O3

>  <MolWeight> (367)
186.16354

>  <Cat> (367)
S4737

>  <Name> (367)
Psoralen

>  <Synonyms> (367)
psoralene, Ficusin, Furocoumarin

>  <Target> (367)
DNA/RNA Synthesis

>  <Form> (367)
Free Base

>  <CAS> (367)
66-97-7

>  <URL> (367)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/07292009152D

 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
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (368)
1733

>  <Formula> (368)
C16H12O5

>  <MolWeight> (368)
284.26348

>  <Cat> (368)
S4743

>  <Name> (368)
Wogonin

>  <Synonyms> (368)
Vogonin

>  <Target> (368)
CDK

>  <Form> (368)
Free Base

>  <CAS> (368)
632-85-9

>  <URL> (368)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/07292009152D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
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 12 14  1  0  0  0  0
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 17 19  1  0  0  0  0
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M  END
>  <Mol_ID> (369)
1743

>  <Formula> (369)
C30H44O7

>  <MolWeight> (369)
516.66616

>  <Cat> (369)
S4753

>  <Name> (369)
Ganoderic acid A

>  <Synonyms> (369)
N/A

>  <Target> (369)
others

>  <Form> (369)
free base

>  <CAS> (369)
81907-62-2

>  <URL> (369)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/07292009152D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
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M  END
>  <Mol_ID> (370)
1744

>  <Formula> (370)
C10H12N2O4

>  <MolWeight> (370)
224.21328

>  <Cat> (370)
S1398

>  <Name> (370)
Stavudine

>  <Synonyms> (370)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (370)
Reverse Transcriptase

>  <Form> (370)
free base

>  <CAS> (370)
3056-17-5

>  <URL> (370)
http://selleckchem.com/products/Stavudine.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/07292009152D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
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 21 25  1  1  0  0  0
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 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 18 31  1  1  0  0  0
 17 32  1  1  0  0  0
 12 33  1  6  0  0  0
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 28 36  2  0  0  0  0
M  END
>  <Mol_ID> (371)
1746

>  <Formula> (371)
C29H36O6

>  <MolWeight> (371)
480.59254

>  <Cat> (371)
S3608

>  <Name> (371)
Demethylzeylasteral (T-96)

>  <Synonyms> (371)
N/A

>  <Target> (371)
UGT1A6,UGT2B7

>  <Form> (371)
free base

>  <CAS> (371)
107316-88-1

>  <URL> (371)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/07292009152D

 47 51  0  0  0  0  0  0  0  0999 V2000
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   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (372)
1748

>  <Formula> (372)
C37H42Cl2N2O6

>  <MolWeight> (372)
681.64518

>  <Cat> (372)
S3609

>  <Name> (372)
Berbamine (dihydrochloride)

>  <Synonyms> (372)
N/A

>  <Target> (372)
NF-¦ÊB,bcr/abl

>  <Form> (372)
dihydrochloride

>  <CAS> (372)
6078-17-7

>  <URL> (372)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/07292009152D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  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
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 21 23  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (373)
1749

>  <Formula> (373)
C18H16O8

>  <MolWeight> (373)
360.31484

>  <Cat> (373)
S3612

>  <Name> (373)
Rosmarinic acid

>  <Synonyms> (373)
Rosemary acid

>  <Target> (373)
IKK ¦Â

>  <Form> (373)
free base

>  <CAS> (373)
20283-92-5

>  <URL> (373)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/07292009152D

 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> (374)
1757

>  <Formula> (374)
C19H22ClN

>  <MolWeight> (374)
299.83768

>  <Cat> (374)
S3698

>  <Name> (374)
Nortriptyline hydrochloride

>  <Synonyms> (374)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (374)
Kv channels

>  <Form> (374)
hydrochloride

>  <CAS> (374)
894-71-3

>  <URL> (374)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/07292009152D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3875   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9012    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5439    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6169    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 45 48  1  0  0  0  0
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 49 53  1  1  0  0  0
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M  END
>  <Mol_ID> (375)
1763

>  <Formula> (375)
C48H78O19

>  <MolWeight> (375)
959.12152

>  <Cat> (375)
S3616

>  <Name> (375)
Asiaticoside

>  <Synonyms> (375)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (375)
Others

>  <Form> (375)
free base

>  <CAS> (375)
16830-15-2

>  <URL> (375)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/07292009152D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (376)
1764

>  <Formula> (376)
C30H52O4

>  <MolWeight> (376)
476.73148

>  <Cat> (376)
S3617

>  <Name> (376)
(20S)-Protopanaxatriol

>  <Synonyms> (376)
g-PPT, 20(S)-APPT

>  <Target> (376)
GR,ER

>  <Form> (376)
free base

>  <CAS> (376)
34080-08-5

>  <URL> (376)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (377)
1767

>  <Formula> (377)
C42H68N2O16

>  <MolWeight> (377)
856.99312

>  <Cat> (377)
S3622

>  <Name> (377)
Diammonium Glycyrrhizinate

>  <Synonyms> (377)
N/A

>  <Target> (377)
Others

>  <Form> (377)
ammonium salt 

>  <CAS> (377)
79165-06-3

>  <URL> (377)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/07292009152D

 47 53  0  0  0  0  0  0  0  0999 V2000
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  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 10 42  1  0  0  0  0
 42 39  1  0  0  0  0
 10 43  1  1  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 46  1  6  0  0  0
 18 47  1  0  0  0  0
M  END
>  <Mol_ID> (378)
1768

>  <Formula> (378)
C37H40N2O6

>  <MolWeight> (378)
608.7233

>  <Cat> (378)
S3611

>  <Name> (378)
(+)-Fangchinoline

>  <Synonyms> (378)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (378)
Others

>  <Form> (378)
free base

>  <CAS> (378)
436-77-1

>  <URL> (378)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/07292009152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (379)
1770

>  <Formula> (379)
C15H18O2

>  <MolWeight> (379)
230.30222

>  <Cat> (379)
S3615

>  <Name> (379)
Dehydrocostus Lactone

>  <Synonyms> (379)
N/A

>  <Target> (379)
 IKK¦Â

>  <Form> (379)
free base

>  <CAS> (379)
477-43-0

>  <URL> (379)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3626 Sesamol.cdx
csChFnd80/07292009152D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (380)
1777

>  <Formula> (380)
C7H6O3

>  <MolWeight> (380)
138.12074

>  <Cat> (380)
S3626

>  <Name> (380)
Sesamol

>  <Synonyms> (380)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (380)
Others

>  <Form> (380)
free base

>  <CAS> (380)
533-31-3

>  <URL> (380)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/07292009152D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (381)
1785

>  <Formula> (381)
C9H6O3

>  <MolWeight> (381)
162.14214

>  <Cat> (381)
S3675

>  <Name> (381)
Umbelliferone

>  <Synonyms> (381)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (381)
Others

>  <Form> (381)
free base

>  <CAS> (381)
93-35-6

>  <URL> (381)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/07292009152D

  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> (382)
1789

>  <Formula> (382)
C3H5NO4

>  <MolWeight> (382)
119.0761

>  <Cat> (382)
S3652

>  <Name> (382)
3-Nitropropionic acid

>  <Synonyms> (382)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (382)
mitochondrial respiratory Complex II succin

>  <Form> (382)
free base

>  <CAS> (382)
504-88-1

>  <URL> (382)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3665 Trolox.cdx
csChFnd80/07292009152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (383)
1794

>  <Formula> (383)
C14H18O4

>  <MolWeight> (383)
250.29032

>  <Cat> (383)
S3665

>  <Name> (383)
Trolox

>  <Synonyms> (383)
N/A

>  <Target> (383)
Vitamin

>  <Form> (383)
free base

>  <CAS> (383)
53188-07-1

>  <URL> (383)
http://www.selleckchem.com/products/trolox.html

$$$$
S3725 ELR-510444.cdx
csChFnd80/07292009152D

 25 27  0  0  0  0  0  0  0  0999 V2000
   12.3142    3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5289    5.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    4.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5359    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993    2.3676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3985    3.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7985    1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8869    1.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9536    5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    4.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    2.2517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 24 25  3  0  0  0  0
 22 24  1  0  0  0  0
 16 19  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (384)
1805

>  <Formula> (384)
C19H16N2O2S2

>  <MolWeight> (384)
368.47254

>  <Cat> (384)
S3725

>  <Name> (384)
ELR-510444

>  <Synonyms> (384)
N/A

>  <Target> (384)
microtubule

>  <Form> (384)
free base

>  <CAS> (384)
1233948-35-0

>  <URL> (384)
http://www.selleckchem.com/products/elr-510444.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/07292009152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (385)
1821

>  <Formula> (385)
C12H11N5O

>  <MolWeight> (385)
241.24864

>  <Cat> (385)
S3658

>  <Name> (385)
O6-Benzylguanine

>  <Synonyms> (385)
O6-BG

>  <Target> (385)
O6-alkylguanine DNA alkyltransferase

>  <Form> (385)
free base

>  <CAS> (385)
19916-73-5

>  <URL> (385)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
Rotenone.cdx
csChFnd80/07292009152D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    7.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0762    9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232   10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (386)
1861

>  <Formula> (386)
C23H22O6

>  <MolWeight> (386)
394.41718

>  <Cat> (386)
S2348

>  <Name> (386)
Rotenone (Barbasco)

>  <Synonyms> (386)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (386)
Antifection

>  <Form> (386)
free base

>  <CAS> (386)
83-79-4

>  <URL> (386)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
Cinchonine.cdx
csChFnd80/07292009152D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (387)
1867

>  <Formula> (387)
C19H22N2O

>  <MolWeight> (387)
294.39078

>  <Cat> (387)
S2283

>  <Synonyms> (387)
N/A

>  <Target> (387)
Others

>  <Form> (387)
free base

>  <CAS> (387)
118-10-5

>  <URL> (387)
http://www.selleckchem.com/products/cinchonine.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/07292009152D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8087    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    7.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281    5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8302   10.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 38  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 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  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (388)
1875

>  <Formula> (388)
C26H45NO6S

>  <MolWeight> (388)
499.7036

>  <Cat> (388)
S3654

>  <Name> (388)
Tauroursodeoxycholic Acid

>  <Synonyms> (388)
N/A

>  <Target> (388)
Others

>  <Form> (388)
free base

>  <CAS> (388)
14605-22-2

>  <URL> (388)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/07292009152D

 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
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  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
 20 21  1  0  0  0  0
 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> (389)
1876

>  <Formula> (389)
C19H16O4

>  <MolWeight> (389)
308.32794

>  <Cat> (389)
S3938

>  <Name> (389)
Bisdemethoxycurcumin

>  <Synonyms> (389)
N/A

>  <Target> (389)
Others

>  <Form> (389)
free base

>  <CAS> (389)
33171-05-0

>  <URL> (389)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/07292009152D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (390)
1878

>  <Formula> (390)
C16H16O4

>  <MolWeight> (390)
272.29584

>  <Cat> (390)
S3940

>  <Name> (390)
3'-Hydroxypterostilbene

>  <Synonyms> (390)
3'-HPT

>  <Target> (390)
Others

>  <Form> (390)
free base

>  <CAS> (390)
475231-21-1

>  <URL> (390)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/07292009152D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (391)
1880

>  <Formula> (391)
C16H14O4

>  <MolWeight> (391)
270.27996

>  <Cat> (391)
S3867

>  <Name> (391)
Cardamoni

>  <Synonyms> (391)
Alpinetin chalcone, cardamomin

>  <Target> (391)
NF-¦ÊB,Calcium Channel

>  <Form> (391)
free base

>  <CAS> (391)
 19309-14-9

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/07292009152D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (392)
1881

>  <Formula> (392)
C11H12O5

>  <MolWeight> (392)
224.20998

>  <Cat> (392)
S3981

>  <Name> (392)
Sinapinic Acid

>  <Synonyms> (392)
Sinapic acid

>  <Target> (392)
Others

>  <Form> (392)
free base

>  <CAS> (392)
530-59-6

>  <URL> (392)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/07292009152D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (393)
1883

>  <Formula> (393)
C18H22O4

>  <MolWeight> (393)
302.36488

>  <Cat> (393)
S3984

>  <Name> (393)
Nordihydroguaiaretic acid

>  <Synonyms> (393)
N/A

>  <Target> (393)
lipoxygenase

>  <Form> (393)
free base

>  <CAS> (393)
500-38-9

>  <URL> (393)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/07292009152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (394)
1885

>  <Formula> (394)
C8H12N2

>  <MolWeight> (394)
136.19428

>  <Cat> (394)
S3956

>  <Name> (394)
Tetramethylpyrazine

>  <Synonyms> (394)
ligustrazine

>  <Target> (394)
PDE

>  <Form> (394)
free base

>  <CAS> (394)
1124-11-4

>  <URL> (394)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/07292009152D

 95105  0  0  0  0  0  0  0  0999 V2000
   17.0347   11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8343   11.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0347    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343   13.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570    9.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2903   11.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   13.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011    9.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0347   14.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4570    8.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231    9.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6011    8.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1566   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6570   15.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3790   15.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6570    9.4004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4792    7.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1566    9.8560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3231    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3231   10.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6570   10.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    8.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5349    6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676    9.1450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1566    6.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   11.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8239    7.2449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1015    9.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676    7.7226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6451    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676   10.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   12.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9904   10.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9904    6.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6451    6.9559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4227    9.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9904   13.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5904   13.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1572   11.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4227    7.7226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (395)
1889

>  <Formula> (395)
C63H98O29

>  <MolWeight> (395)
1319.43482

>  <Cat> (395)
S3814

>  <Name> (395)
Tubeimoside I

>  <Synonyms> (395)
Lobatoside H

>  <Target> (395)
Others

>  <Form> (395)
free base

>  <CAS> (395)
102040-03-9

>  <URL> (395)
http://www.selleckchem.com/products/tubeimoside-i.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (396)
1890

>  <Formula> (396)
C60H102O29

>  <MolWeight> (396)
1287.43448

>  <Cat> (396)
S3815

>  <Name> (396)
Mogroside V

>  <Synonyms> (396)
N/A

>  <Target> (396)
Others

>  <Form> (396)
free base

>  <CAS> (396)
88901-36-4

>  <URL> (396)
http://www.selleckchem.com/products/mogroside-v.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/07292009152D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 14  6  1  0  0  0  0
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 10  7  1  0  0  0  0
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M  END
>  <Mol_ID> (397)
1901

>  <Formula> (397)
C15H20O2

>  <MolWeight> (397)
232.3181

>  <Cat> (397)
S3829

>  <Name> (397)
Isoalantolactone

>  <Synonyms> (397)
N/A

>  <Target> (397)
Others

>  <CAS> (397)
470-17-7

>  <URL> (397)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/07292009152D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (398)
1902

>  <Formula> (398)
C30H18O10

>  <MolWeight> (398)
538.45792

>  <Cat> (398)
S3833

>  <Name> (398)
Amentoflavone

>  <Synonyms> (398)
Didemethyl Ginkgetin

>  <Target> (398)
Others

>  <Form> (398)
free base

>  <CAS> (398)
1617-53-4

>  <URL> (398)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3835 Loganin.cdx
csChFnd80/07292009152D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
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  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
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 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
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M  END
>  <Mol_ID> (399)
1904

>  <Formula> (399)
C17H26O10

>  <MolWeight> (399)
390.38234

>  <Cat> (399)
S3835

>  <Name> (399)
Loganin

>  <Synonyms> (399)
Loganoside

>  <Target> (399)
AChE,BACE1,BChE

>  <Form> (399)
free base

>  <CAS> (399)
18524-94-2

>  <URL> (399)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/07292009152D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 13 14  2  0  0  0  0
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 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
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  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (400)
1905

>  <Formula> (400)
C17H26O4

>  <MolWeight> (400)
294.38594

>  <Cat> (400)
S3836

>  <Name> (400)
6-Gingerol

>  <Synonyms> (400)
CI-1011

>  <Target> (400)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (400)
free base

>  <CAS> (400)
23513-14-6

>  <URL> (400)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/07292009152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    6.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (401)
1906

>  <Formula> (401)
C20H28O4

>  <MolWeight> (401)
332.43392

>  <Cat> (401)
S3838

>  <Name> (401)
Carnosic acid

>  <Synonyms> (401)
salvin

>  <Target> (401)
Others

>  <Form> (401)
free base

>  <CAS> (401)
639426

>  <URL> (401)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/07292009152D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    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
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (402)
1907

>  <Formula> (402)
C27H30O10

>  <MolWeight> (402)
514.5211

>  <Cat> (402)
S3840

>  <Name> (402)
Baohuoside I

>  <Synonyms> (402)
Icariside II

>  <Target> (402)
ROS

>  <CAS> (402)
113558-15-9

>  <URL> (402)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/07292009152D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (403)
1908

>  <Formula> (403)
C17H24O9

>  <MolWeight> (403)
372.36706

>  <Cat> (403)
S3841

>  <Name> (403)
Eleutheroside B

>  <Synonyms> (403)
syringin, Syringoside, Lilacin

>  <Target> (403)
Others

>  <Form> (403)
free base

>  <CAS> (403)
118-34-3

>  <URL> (403)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/07292009152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (404)
1913

>  <Formula> (404)
C19H17NaO6S

>  <MolWeight> (404)
396.38945

>  <Cat> (404)
S3766

>  <Name> (404)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (404)
N/A

>  <Target> (404)
CYP3A4

>  <Form> (404)
sodium salt

>  <CAS> (404)
69659-80-9

>  <URL> (404)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/07292009152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.3237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (405)
1918

>  <Formula> (405)
C8H13ClN2

>  <MolWeight> (405)
172.65522

>  <Cat> (405)
S3775

>  <Name> (405)
Ligustrazine hydrochloride

>  <Synonyms> (405)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (405)
Immunology & Inflammation

>  <Form> (405)
hydrochloride

>  <CAS> (405)
76494-51-4

>  <URL> (405)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/07292009152D

 12 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (406)
1920

>  <Formula> (406)
C8H8O4

>  <MolWeight> (406)
168.14672

>  <Cat> (406)
S3759

>  <Name> (406)
Norcantharidin

>  <Synonyms> (406)
Endothall anhydride

>  <Target> (406)
c-Met,EGFR

>  <Form> (406)
free base

>  <CAS> (406)
29745-04-8

>  <URL> (406)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3914 ¦Á-Hederin.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (407)
1921

>  <Formula> (407)
C41H66O12

>  <MolWeight> (407)
750.95554

>  <Cat> (407)
S3914

>  <Name> (407)
¦Á-Hederin

>  <Synonyms> (407)
N/A

>  <Target> (407)
Others

>  <Form> (407)
free base

>  <CAS> (407)
27013-91-8

>  <URL> (407)
http://www.selleckchem.com/products/alpha-hederin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/07292009152D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (408)
1922

>  <Formula> (408)
C19H24ClNO4

>  <MolWeight> (408)
365.85116

>  <Cat> (408)
S3758

>  <Name> (408)
Sinomenine hydrochloride

>  <Synonyms> (408)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (408)
Immunology & Inflammation

>  <Form> (408)
hydrochloride

>  <CAS> (408)
6080-33-7

>  <URL> (408)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3784 Obacunone.cdx
csChFnd80/07292009152D

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 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (409)
1928

>  <Formula> (409)
C26H30O7

>  <MolWeight> (409)
454.5122

>  <Cat> (409)
S3784

>  <Name> (409)
Obacunone

>  <Synonyms> (409)
N/A

>  <Target> (409)
Nrf2,Aromatase

>  <Form> (409)
free base

>  <CAS> (409)
751-03-1

>  <URL> (409)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/07292009152D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (410)
1929

>  <Formula> (410)
C20H20O4

>  <MolWeight> (410)
324.3704

>  <Cat> (410)
S3786

>  <Name> (410)
Glabridin

>  <Synonyms> (410)
Q-100692, KB-289522, LS-176045

>  <Target> (410)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (410)
free base

>  <CAS> (410)
59870-68-7

>  <URL> (410)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/07292009152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7623    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7307    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    8.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2949    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0145    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   10.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (411)
1937

>  <Formula> (411)
C21H22O11

>  <MolWeight> (411)
450.39278

>  <Cat> (411)
S3932

>  <Name> (411)
Astilbin

>  <Synonyms> (411)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (411)
Immunology & Inflammation related

>  <Form> (411)
free base

>  <CAS> (411)
29838-67-3

>  <URL> (411)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/07292009152D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492    3.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2956    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1059    2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    3.4858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9306    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    2.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4826    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    4.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    2.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  1  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (412)
1942

>  <Formula> (412)
C30H48O4

>  <MolWeight> (412)
472.69972

>  <Cat> (412)
S3837

>  <Name> (412)
Echinocystic acid

>  <Synonyms> (412)
N/A

>  <Target> (412)
Immunology & Inflammation

>  <Form> (412)
free base

>  <CAS> (412)
510-30-5

>  <URL> (412)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/07292009152D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (413)
1954

>  <Formula> (413)
C6H6O3

>  <MolWeight> (413)
126.11004

>  <Cat> (413)
S3885

>  <Name> (413)
Pyrogallol

>  <Synonyms> (413)
1,2,3-trihydroxybenzene

>  <Target> (413)
ROS

>  <Form> (413)
free base

>  <CAS> (413)
87-66-1

>  <URL> (413)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/07292009152D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (414)
1960

>  <Formula> (414)
C11H6O3

>  <MolWeight> (414)
186.16354

>  <Cat> (414)
S3892

>  <Name> (414)
Isopsoralen

>  <Synonyms> (414)
angelicin

>  <Target> (414)
Immunology & Inflammation related

>  <Form> (414)
free base

>  <CAS> (414)
523-50-2

>  <URL> (414)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/07292009152D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (415)
1966

>  <Formula> (415)
C10H8O4

>  <MolWeight> (415)
192.16812

>  <Cat> (415)
S3881

>  <Name> (415)
Scopoletin

>  <Synonyms> (415)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (415)
Immunology & Inflammation related

>  <Form> (415)
free base

>  <CAS> (415)
92-61-5

>  <URL> (415)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/07292009152D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (416)
1972

>  <Formula> (416)
C24H26O6

>  <MolWeight> (416)
410.45964

>  <Cat> (416)
S3804

>  <Name> (416)
Alpha-Mangostin

>  <Synonyms> (416)
N/A

>  <Target> (416)
Others

>  <Form> (416)
free base

>  <CAS> (416)
1551491

>  <URL> (416)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/07292009152D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (417)
1974

>  <Formula> (417)
C19H18O11

>  <MolWeight> (417)
422.33962

>  <Cat> (417)
S3808

>  <Name> (417)
Mangiferin

>  <Synonyms> (417)
Alpizarin, Chinomin, Hedysarid

>  <Target> (417)
Others

>  <Form> (417)
free base

>  <CAS> (417)
4773-96-0

>  <URL> (417)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/07292009152D

104114  0  0  0  0  0  0  0  0999 V2000
    9.2876    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7124    5.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9249    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    5.9249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9249    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3497    6.6249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3497    8.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1373    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9249    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5622    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746    8.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5622    8.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9870    8.7249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9870   10.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7746   10.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5622   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1995   10.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4119   10.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4119    8.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6244    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8368    8.7249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8368   10.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6244   10.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0492   10.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0492    8.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6244   12.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8368   12.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0492   12.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2617   12.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.0492   15.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8368   14.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0492   16.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.1114   12.9249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.1114   14.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.8990   15.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.6865   14.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8990   10.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1995    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9870    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746    9.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5622    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 58 53  1  0  0  0  0
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 42 64  1  1  0  0  0
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 24 67  1  6  0  0  0
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 19 70  1  6  0  0  0
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  9 75  1  1  0  0  0
  5 76  1  6  0  0  0
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 77 78  2  0  0  0  0
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  1 80  1  0  0  0  0
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 82 79  1  1  0  0  0
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 85 86  1  0  0  0  0
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102103  1  0  0  0  0
 34104  1  1  0  0  0
M  END
>  <Mol_ID> (418)
1978

>  <Formula> (418)
C65H106O32

>  <MolWeight> (418)
1399.51794

>  <Cat> (418)
S3916

>  <Name> (418)
Macranthoidin B

>  <Synonyms> (418)
 Macranthoiside I

>  <Target> (418)
Others

>  <Form> (418)
free base

>  <CAS> (418)
136849-88-2

>  <URL> (418)
http://www.selleckchem.com/products/macranthoidin-b.html

$$$$
S3765 Picroside II.cdx
csChFnd80/07292009152D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4342    9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7564    7.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.7665    6.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0012    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (419)
1994

>  <Formula> (419)
C23H28O13

>  <MolWeight> (419)
512.46062

>  <Cat> (419)
S3765

>  <Name> (419)
Picroside II

>  <Synonyms> (419)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (419)
Immunology & Inflammation related

>  <Form> (419)
free base

>  <CAS> (419)
39012-20-9

>  <URL> (419)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S4754 Betulin.cdx
csChFnd80/07292009152D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (420)
1995

>  <Formula> (420)
C30H50O2

>  <MolWeight> (420)
442.7168

>  <Cat> (420)
S4754

>  <Name> (420)
Betulin

>  <Synonyms> (420)
betulinol, betuline, betulinic alcohol

>  <Target> (420)
Others

>  <Form> (420)
free base

>  <CAS> (420)
473-98-3

>  <URL> (420)
http://www.selleckchem.com/products/betulin.html

$$$$
LY2109761.cdx
csChFnd80/07292009152D

 33 38  0  0  0  0  0  0  0  0999 V2000
    4.1777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2272    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    7.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    3.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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  1  0  0  0  0
 24 20  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (421)
2002

>  <Formula> (421)
C26H27N5O2

>  <MolWeight> (421)
441.52488

>  <Cat> (421)
S2704

>  <Name> (421)
LY2109761

>  <Synonyms> (421)
N/A

>  <Target> (421)
TGF-beta/Smad

>  <Form> (421)
Free Base

>  <CAS> (421)
700874-71-1 

>  <URL> (421)
http://www.selleckchem.com/products/ly2109761.html

$$$$
INCB28060.cdx
csChFnd80/07292009152D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7822    4.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6633    3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1615    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7788    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    3.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5150    2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339    4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1356    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 24 29  1  0  0  0  0
 19 26  1  0  0  0  0
 18 19  1  0  0  0  0
  5 15  1  0  0  0  0
  9 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
>  <Mol_ID> (422)
2003

>  <Formula> (422)
C23H17FN6O

>  <MolWeight> (422)
412.4190832

>  <Cat> (422)
S2788

>  <Name> (422)
Capmatinib (INCB28060)

>  <Synonyms> (422)
N/A

>  <Target> (422)
c-Met 

>  <Form> (422)
Free Base

>  <CAS> (422)
1029712-80-8

>  <URL> (422)
http://www.selleckchem.com/products/incb28060.html

$$$$
Aloperine.cdx
csChFnd80/07292009152D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    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    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    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
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (423)
2005

>  <Formula> (423)
C15H24N2

>  <MolWeight> (423)
232.36446

>  <Cat> (423)
S2420

>  <Name> (423)
Aloperine

>  <Synonyms> (423)
N/A 

>  <Target> (423)
Others

>  <Form> (423)
Free Base

>  <CAS> (423)
56293-29-9

>  <URL> (423)
http://www.selleckchem.com/products/aloperine.html

$$$$
Ibandronate sodium.cdx
csChFnd80/07292009152D

 21 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    5.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.5673    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    4.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939    6.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1862    6.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    3.0811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126    3.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (424)
2009

>  <Formula> (424)
C9H25NNaO8P2

>  <MolWeight> (424)
360.233992

>  <Cat> (424)
S3148

>  <Name> (424)
Ibandronate sodium

>  <Synonyms> (424)
N/A 

>  <Target> (424)
Others

>  <Form> (424)
Sodium

>  <CAS> (424)
138926-19-9

>  <URL> (424)
http://www.selleckchem.com/products/ibandronate-sodium.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/07292009152D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (425)
2011

>  <Formula> (425)
C12H18Cl2N4OS

>  <MolWeight> (425)
337.26852

>  <Cat> (425)
S3211

>  <Name> (425)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (425)
N/A

>  <Target> (425)
Vitamin

>  <Form> (425)
Hydrochloride

>  <CAS> (425)
24539

>  <URL> (425)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/07292009152D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (426)
2018

>  <Formula> (426)
C18H18N2O4

>  <MolWeight> (426)
326.34652

>  <Cat> (426)
S8043

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Scriptaid 

>  <Synonyms> (426)
Scriptide, GCK 1026

>  <Target> (426)
HDAC

>  <Form> (426)
Free Base

>  <CAS> (426)
287383-59-9

>  <URL> (426)
https://www.selleckchem.com/products/scriptaid.html

$$$$
PD168393.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (427)
2020

>  <Formula> (427)
C17H13BrN4O

>  <MolWeight> (427)
369.21532

>  <Cat> (427)
S7039

>  <Name> (427)
PD168393

>  <Synonyms> (427)
N/A

>  <Target> (427)
EGFR

>  <Form> (427)
Free Base

>  <CAS> (427)
194423-15-9

>  <URL> (427)
https://www.selleckchem.com/products/pd168393.html

$$$$
10058-F4.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (428)
2023

>  <Formula> (428)
C12H11NOS2

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249.35184

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10058-F4

>  <Synonyms> (428)
N/A

>  <Target> (428)
c-Myc

>  <Form> (428)
Free Base

>  <CAS> (428)
403811-55-2

>  <URL> (428)
https://www.selleckchem.com/products/10058-f4.html

$$$$
EPZ004777.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (429)
2026

>  <Formula> (429)
C28H41N7O4

>  <MolWeight> (429)
539.66964

>  <Cat> (429)
S7353

>  <Name> (429)
EPZ004777

>  <Synonyms> (429)
N/A

>  <Target> (429)
Histone Methyltransferase

>  <Form> (429)
Free Base

>  <CAS> (429)
1338466-77-5

>  <URL> (429)
https://www.selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
csChFnd80/07292009152D

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C29H37N5O3

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S7122

>  <Name> (430)
XL888

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N/A

>  <Target> (430)
HSP (e.g. HSP90)

>  <Form> (430)
Free Base

>  <CAS> (430)
1149705-71-4

>  <URL> (430)
https://www.selleckchem.com/products/xl888.html

$$$$
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>  <Mol_ID> (431)
2028

>  <Formula> (431)
C21H21Cl2NO5

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S8058

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P276-00

>  <Synonyms> (431)
N/A

>  <Target> (431)
CDK

>  <Form> (431)
HCl

>  <CAS> (431)
920113-03-7

>  <URL> (431)
https://www.selleckchem.com/products/p276-00.html

$$$$
PP1.cdx
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>  <Mol_ID> (432)
2029

>  <Formula> (432)
C16H19N5

>  <MolWeight> (432)
281.35556

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S7060

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PP1

>  <Synonyms> (432)
N/A

>  <Target> (432)
Src

>  <Form> (432)
Free Base

>  <CAS> (432)
172889-26-8

>  <URL> (432)
http://www.selleckchem.com/products/pp1.html

$$$$
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>  <Mol_ID> (433)
2036

>  <Formula> (433)
C11H17N5O2

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S7114

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NU6027

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N/A

>  <Target> (433)
CDK

>  <Form> (433)
Free Base

>  <CAS> (433)
220036-08-8

>  <URL> (433)
http://www.selleckchem.com/products/nu6027.html

$$$$
BAM 7.cdx
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>  <Mol_ID> (434)
2044

>  <Formula> (434)
C21H19N5O2S

>  <MolWeight> (434)
405.47286

>  <Cat> (434)
S7105

>  <Name> (434)
BAM7

>  <Synonyms> (434)
BAX Activator Molecule 7

>  <Target> (434)
Bcl-2

>  <Form> (434)
Free Base

>  <CAS> (434)
331244-89-4

>  <URL> (434)
http://www.selleckchem.com/products/bam7.html

$$$$
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M  END
>  <Mol_ID> (435)
2047

>  <Formula> (435)
C17H11Cl3N2O3

>  <MolWeight> (435)
397.63984

>  <Cat> (435)
S7135

>  <Name> (435)
LDN-57444

>  <Synonyms> (435)
N/A

>  <Target> (435)
Proteasome

>  <Form> (435)
Free Base

>  <CAS> (435)
668467-91-2

>  <URL> (435)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
S3909 Catalpol.cdx
csChFnd80/07292009152D

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  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
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  2  7  1  0  0  0  0
  2 26  1  1  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
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  6 10  1  0  0  0  0
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M  END
>  <Mol_ID> (436)
2058

>  <Formula> (436)
C15H22O10

>  <MolWeight> (436)
362.32918

>  <Cat> (436)
S3909

>  <Name> (436)
Catalpol

>  <Synonyms> (436)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (436)
Others

>  <Form> (436)
free base

>  <CAS> (436)
2415-24-9

>  <URL> (436)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/07292009152D

 59 64  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (437)
2061

>  <Formula> (437)
C42H72O14

>  <MolWeight> (437)
801.01268

>  <Cat> (437)
S3923

>  <Name> (437)
Ginsenoside Rg1

>  <Synonyms> (437)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (437)
Others

>  <Form> (437)
free base

>  <CAS> (437)
22427-39-0

>  <URL> (437)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/07292009152D

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  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 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 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (438)
2067

>  <Formula> (438)
C26H45NO6S

>  <MolWeight> (438)
499.7036

>  <Cat> (438)
S3865

>  <Name> (438)
Taurochenodeoxycholic acid

>  <Synonyms> (438)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (438)
Others

>  <Form> (438)
free base

>  <CAS> (438)
516-35-8

>  <URL> (438)
http://www.selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/07292009152D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9209    2.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6020    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1920    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7722    5.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 21  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21  1  1  0  0  0  0
  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (439)
2068

>  <Formula> (439)
C17H21NO3

>  <MolWeight> (439)
287.35354

>  <Cat> (439)
S3866

>  <Name> (439)
Galanthamine

>  <Synonyms> (439)
Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (439)
acetylcholinesterase

>  <Form> (439)
free base

>  <CAS> (439)
357-70-0

>  <URL> (439)
http://www.selleckchem.com/products/galanthamine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/07292009152D

 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> (440)
2070

>  <Formula> (440)
C8H8O4

>  <MolWeight> (440)
168.14672

>  <Cat> (440)
S3869

>  <Name> (440)
Methyl protocatechuate

>  <Synonyms> (440)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (440)
Others

>  <Form> (440)
free base

>  <CAS> (440)
2150-43-8

>  <URL> (440)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/07292009152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3062    4.2163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5187    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    2.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    6.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    8.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750    6.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315    9.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3876    6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455    0.5972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (441)
2075

>  <Formula> (441)
C21H26ClNO4

>  <MolWeight> (441)
391.88844

>  <Cat> (441)
S3854

>  <Name> (441)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (441)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (441)
Others

>  <Form> (441)
hydrochloride

>  <CAS> (441)
6024-85-7

>  <URL> (441)
http://www.selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/07292009152D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (442)
2078

>  <Formula> (442)
C7H8O2

>  <MolWeight> (442)
124.13722

>  <Cat> (442)
S3857

>  <Name> (442)
4-Hydroxybenzyl alcohol

>  <Synonyms> (442)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (442)
Others

>  <Form> (442)
free base

>  <CAS> (442)
623-05-2

>  <URL> (442)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/07292009152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8493    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    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
    1.2122    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (443)
2080

>  <Formula> (443)
C8H10O3

>  <MolWeight> (443)
154.1632

>  <Cat> (443)
S3859

>  <Name> (443)
Vanillyl Alcohol

>  <Synonyms> (443)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (443)
Others

>  <Form> (443)
free base

>  <CAS> (443)
498-00-0

>  <URL> (443)
http://www.selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/07292009152D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (444)
2082

>  <Formula> (444)
C15H24N2O

>  <MolWeight> (444)
248.36386

>  <Cat> (444)
S3895

>  <Name> (444)
Sophoridine

>  <Synonyms> (444)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (444)
Others

>  <Form> (444)
free base

>  <CAS> (444)
6882-68-4

>  <URL> (444)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/07292009152D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.3088    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    4.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5210    6.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.4192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7330    5.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8484    4.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    2.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4242    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    6.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    7.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5210    3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    8.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9452    7.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583    4.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    8.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    9.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    4.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.7499    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
 10  1  2  0  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 26  1  6  0  0  0
 14  3  1  0  0  0  0
  3 28  1  1  0  0  0
  3  7  1  0  0  0  0
  6  4  1  0  0  0  0
 12  4  1  0  0  0  0
  4 34  1  1  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 18  5  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
 16  6  1  0  0  0  0
 20  6  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  6  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  1  0  0  0  0
 22 11  2  0  0  0  0
 27 11  1  0  0  0  0
 23 12  1  0  0  0  0
 12 32  1  1  0  0  0
 13 16  1  0  0  0  0
 19 14  1  0  0  0  0
 17 21  1  0  0  0  0
 25 17  2  0  0  0  0
 21 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 23 33  1  6  0  0  0
M  END
>  <Mol_ID> (445)
2088

>  <Formula> (445)
C30H46O3

>  <MolWeight> (445)
454.68444

>  <Cat> (445)
S3902

>  <Name> (445)
Ursonic acid

>  <Synonyms> (445)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966

>  <Target> (445)
Others

>  <Form> (445)
free base

>  <CAS> (445)
6246-46-4

>  <URL> (445)
http://www.selleckchem.com/products/ursonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/07292009152D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (446)
2089

>  <Formula> (446)
C16H17NO4

>  <MolWeight> (446)
287.31048

>  <Cat> (446)
S3903

>  <Name> (446)
Lycorine

>  <Synonyms> (446)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (446)
acetylcholinesterase 

>  <Form> (446)
free base

>  <CAS> (446)
476-28-8

>  <URL> (446)
http://www.selleckchem.com/products/lycorine.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/07292009152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4206    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    8.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    9.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (447)
2101

>  <Formula> (447)
C15H14O4

>  <MolWeight> (447)
258.26926

>  <Cat> (447)
S4779

>  <Name> (447)
Menadiol Diacetate

>  <Synonyms> (447)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (447)
Others

>  <Form> (447)
free base

>  <CAS> (447)
573-20-6

>  <URL> (447)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/07292009152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (448)
2103

>  <Formula> (448)
C10H12O4

>  <MolWeight> (448)
196.19988

>  <Cat> (448)
S4781

>  <Name> (448)
Xanthoxyline

>  <Synonyms> (448)
Brevifolin

>  <Target> (448)
Others

>  <Form> (448)
free base

>  <CAS> (448)
90-24-4

>  <URL> (448)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/07292009152D

 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> (449)
2105

>  <Formula> (449)
C8H7NS

>  <MolWeight> (449)
149.21288

>  <Cat> (449)
S4783

>  <Name> (449)
Benzyl isothiocyanate

>  <Synonyms> (449)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (449)
Others

>  <Form> (449)
free base

>  <CAS> (449)
622-78-6

>  <URL> (449)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/07292009152D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (450)
2113

>  <Formula> (450)
C10H7NO4

>  <MolWeight> (450)
205.16688

>  <Cat> (450)
S4774

>  <Name> (450)
Xanthurenic Acid

>  <Synonyms> (450)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (450)
mGlu2,mGlu3

>  <Form> (450)
free base

>  <CAS> (450)
59-00-7

>  <URL> (450)
http://www.selleckchem.com/products/xanthurenic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/07292009152D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (451)
2137

>  <Formula> (451)
C15H10O2

>  <MolWeight> (451)
222.2387

>  <Cat> (451)
S3967

>  <Name> (451)
Flavone

>  <Synonyms> (451)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (451)
Others

>  <Form> (451)
free base

>  <CAS> (451)
525-82-6

>  <URL> (451)
http://www.selleckchem.com/products/flavone.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/07292009152D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (452)
2158

>  <Formula> (452)
C8H14O2S2

>  <MolWeight> (452)
206.32556

>  <Cat> (452)
S3996

>  <Name> (452)
Thioctic acid

>  <Synonyms> (452)
DL-¦Á-Lipoic Acid

>  <Target> (452)
Others

>  <Form> (452)
free base

>  <CAS> (452)
1077-28-7

>  <URL> (452)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/07292009152D

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    2.4202    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    3.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 14 17  1  0  0  0  0
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 15 19  1  0  0  0  0
 18 16  1  0  0  0  0
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M  END
>  <Mol_ID> (453)
2173

>  <Formula> (453)
C30H50O5

>  <MolWeight> (453)
490.715

>  <Cat> (453)
S4981

>  <Name> (453)
Cyclogalegenol

>  <Synonyms> (453)
Astramembrangenin, Cyclosieversigenin

>  <Target> (453)
Telomerase

>  <CAS> (453)
78574-94-4

>  <URL> (453)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/07292009152D

 71 78  0  0  0  0  0  0  0  0999 V2000
    9.6787   16.8703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.7302   14.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359   16.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 34  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  6  0  0  0
 34 40  1  0  0  0  0
 34 67  1  6  0  0  0
 35 41  1  0  0  0  0
 42 38  1  1  0  0  0
 40 43  1  0  0  0  0
 40 69  1  6  0  0  0
 40 70  1  1  0  0  0
 41 44  1  6  0  0  0
 41 43  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  1  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  1  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 59 63  1  6  0  0  0
 61 64  1  6  0  0  0
 61 62  1  0  0  0  0
 62 65  1  1  0  0  0
 69 71  1  0  0  0  0
M  END
>  <Mol_ID> (454)
2175

>  <Formula> (454)
C48H78O20

>  <MolWeight> (454)
975.12092

>  <Cat> (454)
S3843

>  <Name> (454)
Madecassoside

>  <Synonyms> (454)
Asiaticoside A

>  <Target> (454)
Others

>  <Form> (454)
free base
free base
free bas

>  <CAS> (454)
34540-22-2

>  <URL> (454)
http://selleckchem.com/products/madecassoside.html

$$$$
S4990 TBHQ.cdx
csChFnd80/07292009152D

 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> (455)
2181

>  <Formula> (455)
C10H14O2

>  <MolWeight> (455)
166.21696

>  <Cat> (455)
S4990

>  <Name> (455)
TBHQ

>  <Synonyms> (455)
Tert-butylhydroquinone

>  <Target> (455)
Nrf2

>  <Form> (455)
free base

>  <CAS> (455)
1948-33-0

>  <URL> (455)
http://selleckchem.com/products/tbhq.html

$$$$
S4881 Calcium Dobesilate.cdx
csChFnd80/07292009152D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4299    4.2391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    4.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    4.2391    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    4.3344    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
A   13
?0.5Ca2+?
M  END
>  <Mol_ID> (456)
2208

>  <Formula> (456)
C6H5O5RS-

>  <MolWeight> (456)
189.1659

>  <Cat> (456)
S4881

>  <Name> (456)
Calcium Dobesilate

>  <Synonyms> (456)
calcium dihydroxy-2,5-benzenesulfonate

>  <Target> (456)
Others

>  <CAS> (456)
20123-80-2

>  <URL> (456)
http://selleckchem.com/products/calcium-dobesilate.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/07292009152D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9461    6.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    9.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (457)
2216

>  <Formula> (457)
C32H40O8

>  <MolWeight> (457)
552.6552

>  <Cat> (457)
S3832

>  <Name> (457)
Euphorbiasteroid

>  <Synonyms> (457)
Euphorbia factor L1

>  <Target> (457)
Others

>  <Form> (457)
free base

>  <CAS> (457)
28649-59-4

>  <URL> (457)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/07292009152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.6240    2.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    3.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (458)
2232

>  <Formula> (458)
C7H16N4O4S2

>  <MolWeight> (458)
284.35634

>  <Cat> (458)
S4885

>  <Name> (458)
Taurolidine

>  <Synonyms> (458)
Taurolin, Tauroline, Tauroflex

>  <Target> (458)
Anti-infection

>  <Form> (458)
free base

>  <CAS> (458)
19388-87-5

>  <URL> (458)
http://selleckchem.com/products/taurolidine.html

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/07292009152D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0811    2.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    4.9474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6258    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    2.8345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258    5.3789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0811    5.6496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3052    6.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    6.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    7.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    7.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9062    8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    9.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2122    7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1205   10.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715   11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   12.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9502   11.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    4.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    2.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  6  0  0  0
  4  9  1  0  0  0  0
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 16 21  1  0  0  0  0
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 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (459)
2245

>  <Formula> (459)
C26H43NO6

>  <MolWeight> (459)
465.62272

>  <Cat> (459)
S4958

>  <Name> (459)
Glycocholic acid

>  <Synonyms> (459)
cholylglycine, Glycocholate

>  <Target> (459)
Others

>  <Form> (459)
free base

>  <CAS> (459)
475-31-0

>  <URL> (459)
http://selleckchem.com/products/glycocholic-acid.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/07292009152D

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    8.5013    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9203    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    3.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 20  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (460)
2253

>  <Formula> (460)
C27H31N7OS

>  <MolWeight> (460)
501.64634

>  <Cat> (460)
S4975

>  <Name> (460)
Fimasartan

>  <Synonyms> (460)
Kanarb

>  <Target> (460)
RAAS

>  <Form> (460)
free base

>  <CAS> (460)
247257-48-3

>  <URL> (460)
http://selleckchem.com/products/fimasartan.html

$$$$
S3882 Brassinolide.cdx
csChFnd80/07292009152D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    7.3698    5.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8244    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    3.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9212    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    6.2735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1425    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    6.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8244    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    2.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    7.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 17 21  2  0  0  0  0
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 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (461)
2270

>  <Formula> (461)
C28H48O6

>  <MolWeight> (461)
480.67712

>  <Cat> (461)
S3882

>  <Name> (461)
Brassinolide

>  <Synonyms> (461)
N/A

>  <Target> (461)
Others

>  <Form> (461)
free base

>  <CAS> (461)
72962-43-7

>  <URL> (461)
http://selleckchem.com/products/brassinolide.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (462)
2271

>  <Formula> (462)
C47H80O18

>  <MolWeight> (462)
933.1273

>  <Cat> (462)
S3785

>  <Name> (462)
Notoginsenoside R1

>  <Synonyms> (462)
Sanchinoside R1

>  <Target> (462)
Others

>  <Form> (462)
free base

>  <CAS> (462)
80418-24-2

>  <URL> (462)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
GW 5074.cdx
csChFnd80/07292009152D

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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (463)
2280

>  <Formula> (463)
C15H8Br2INO2

>  <MolWeight> (463)
520.94199

>  <Cat> (463)
S2872

>  <Name> (463)
GW5074

>  <Synonyms> (463)
N/A

>  <Target> (463)
Raf

>  <Form> (463)
free base

>  <CAS> (463)
220904-83-6

>  <URL> (463)
http://selleckchem.com/products/gw5074.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/07292009152D

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    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (464)
2288

>  <Formula> (464)
C15H14O6

>  <MolWeight> (464)
290.26806

>  <Cat> (464)
S4722

>  <Name> (464)
(+)-Catechin

>  <Synonyms> (464)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (464)
Others

>  <Form> (464)
Free Base

>  <CAS> (464)
154-23-4

>  <URL> (464)
http://www.selleckchem.com/products/catechin.html

$$$$
untitled.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (465)
2292

>  <Formula> (465)
C31H42N6O4

>  <MolWeight> (465)
562.70298

>  <Cat> (465)
S1043

>  <Name> (465)
Tandutinib (MLN518)

>  <Synonyms> (465)
CT53518

>  <Target> (465)
Flt

>  <Form> (465)
Free Base

>  <CAS> (465)
387867-13-2

>  <URL> (465)
http://www.selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (466)
2293

>  <Formula> (466)
C22H24BrFN4O2

>  <MolWeight> (466)
475.3539632

>  <Cat> (466)
S1046

>  <Name> (466)
Vandetanib (ZD6474)

>  <Synonyms> (466)
N/A

>  <Target> (466)
VEGFR

>  <Form> (466)
Free Base

>  <CAS> (466)
443913-73-3

>  <URL> (466)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
NU7026.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (467)
2302

>  <Formula> (467)
C17H15NO3

>  <MolWeight> (467)
281.3059

>  <Cat> (467)
S2893

>  <Name> (467)
NU7026

>  <Synonyms> (467)
N/A

>  <Target> (467)
DNA-PK

>  <Form> (467)
Free Base

>  <CAS> (467)
154447-35-5

>  <URL> (467)
http://www.selleckchem.com/products/nu7026.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (468)
2317

>  <Formula> (468)
C11H6F3NO2S

>  <MolWeight> (468)
273.2310496

>  <Cat> (468)
S8005

>  <Name> (468)
SMI-4a

>  <Synonyms> (468)
N/A

>  <Target> (468)
Pim

>  <Form> (468)
Free Base

>  <CAS> (468)
438190-29-5

>  <URL> (468)
http://www.selleckchem.com/products/smi-4a.html

$$$$
RGD peptide.cdx
csChFnd80/07292009152D

 24 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (469)
2320

>  <Formula> (469)
C12H22N6O6

>  <MolWeight> (469)
346.33968

>  <Cat> (469)
S8008

>  <Name> (469)
RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (469)
Arginine-Glycine-Aspartic Acid

>  <Target> (469)
Integrase

>  <Form> (469)
Free Base

>  <CAS> (469)
99896-85-2

>  <URL> (469)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
ACY-1215.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (470)
2322

>  <Formula> (470)
C24H27N5O3

>  <MolWeight> (470)
433.50288

>  <Cat> (470)
S8001

>  <Name> (470)
ACY-1215

>  <Synonyms> (470)
N/A

>  <Target> (470)
HDAC

>  <Form> (470)
Free Base

>  <CAS> (470)
1316214-52-4

>  <URL> (470)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (471)
2323

>  <Formula> (471)
C18H16ClN3O2

>  <MolWeight> (471)
341.79154

>  <Cat> (471)
S8003

>  <Name> (471)
PQ 401

>  <Synonyms> (471)
N/A

>  <Target> (471)
IGF-1R

>  <Form> (471)
Free Base

>  <CAS> (471)
196868-63-0

>  <URL> (471)
http://www.selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (472)
2324

>  <Formula> (472)
C20H23N3O2S

>  <MolWeight> (472)
369.48052

>  <Cat> (472)
S8000

>  <Name> (472)
Tenovin-1

>  <Synonyms> (472)
N/A

>  <Target> (472)
p53

>  <Form> (472)
Free Base

>  <CAS> (472)
380315-80-0

>  <URL> (472)
http://www.selleckchem.com/products/tenovin-1.html

$$$$

csChFnd80/07292009152D

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>  <Mol_ID> (473)
2326

>  <Formula> (473)
C24H22F3N5O5

>  <MolWeight> (473)
517.4571896

>  <Cat> (473)
S8015

>  <Name> (473)
CEP-32496

>  <Synonyms> (473)
N/A

>  <Target> (473)
Raf

>  <Form> (473)
Free Base

>  <CAS> (473)
1188910-76-0

>  <URL> (473)
http://www.selleckchem.com/products/cep-32496.html

$$$$
NSC23766.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (474)
2338

>  <Formula> (474)
C24H38Cl3N7

>  <MolWeight> (474)
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>  <Cat> (474)
S8031

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NSC 23766

>  <Synonyms> (474)
N/A

>  <Target> (474)
Rac

>  <Form> (474)
HCl

>  <CAS> (474)
1177865-17-6

>  <URL> (474)
http://www.selleckchem.com/products/nsc-23766.html

$$$$
Necrostatin-1.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (475)
2343

>  <Formula> (475)
C13H13N3OS

>  <MolWeight> (475)
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>  <Cat> (475)
S8037

>  <Name> (475)
Necrostatin-1

>  <Synonyms> (475)
N/A

>  <Target> (475)
TNF-alpha

>  <Form> (475)
Free Base

>  <CAS> (475)
4311-88-0

>  <URL> (475)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
ABT-199.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (476)
2347

>  <Formula> (476)
C45H50ClN7O7S

>  <MolWeight> (476)
868.4392

>  <Cat> (476)
S8048

>  <Name> (476)
Venetoclax (ABT-199, GDC-0199)

>  <Synonyms> (476)
N/A

>  <Target> (476)
Bcl-2

>  <Form> (476)
Free Base

>  <CAS> (476)
1257044-40-8

>  <URL> (476)
http://www.selleckchem.com/products/abt-199.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (477)
2348

>  <Formula> (477)
C42H56F2N8O6

>  <MolWeight> (477)
806.9408464

>  <Cat> (477)
S7015

>  <Name> (477)
Birinapant (TL32711)

>  <Synonyms> (477)
N/A

>  <Target> (477)
Caspase

>  <Form> (477)
Free Base

>  <CAS> (477)
1260251-31-7

>  <URL> (477)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
STATTIC.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (478)
2355

>  <Formula> (478)
C8H5NO4S

>  <MolWeight> (478)
211.1946

>  <Cat> (478)
S7024

>  <Name> (478)
Stattic

>  <Synonyms> (478)
N/A

>  <Target> (478)
STAT

>  <Form> (478)
Free Base

>  <CAS> (478)
19983-44-9

>  <URL> (478)
http://www.selleckchem.com/products/stattic.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/07292009152D

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   10.5994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9897    2.6944    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (479)
2358

>  <Formula> (479)
C12H30Br2N2

>  <MolWeight> (479)
362.188

>  <Cat> (479)
S4069

>  <Name> (479)
Hexamethonium Dibromide

>  <Synonyms> (479)
N/A

>  <Target> (479)
AChR

>  <Form> (479)
Dibromide

>  <CAS> (479)
55-97-0

>  <URL> (479)
http://www.selleckchem.com/products/hexamethonium-bromide.html

$$$$
Butein.cdx
csChFnd80/07292009152D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (480)
2361

>  <Formula> (480)
C15H12O5

>  <MolWeight> (480)
272.25278

>  <Cat> (480)
S8036

>  <Name> (480)
Butein

>  <Synonyms> (480)
N/A

>  <Target> (480)
EGFR

>  <Form> (480)
Free Base

>  <CAS> (480)
487-52-5

>  <URL> (480)
https://www.selleckchem.com/products/butein.html

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/07292009152D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (481)
2366

>  <Formula> (481)
C19H20Br2N6O4S

>  <MolWeight> (481)
588.2729

>  <Cat> (481)
S8051

>  <Name> (481)
Macitentan

>  <Synonyms> (481)
ACT-064992

>  <Target> (481)
Endothelin Receptor

>  <Form> (481)
Free Base

>  <CAS> (481)
441798-33-0

>  <URL> (481)
https://www.selleckchem.com/products/macitentan.html

$$$$
Embelin.cdx
csChFnd80/07292009152D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (482)
2372

>  <Formula> (482)
C17H26O4

>  <MolWeight> (482)
294.38594

>  <Cat> (482)
S7025

>  <Name> (482)
Embelin

>  <Synonyms> (482)
Embelic Acid

>  <Target> (482)
IAP

>  <Form> (482)
Free Base

>  <CAS> (482)
550-24-3

>  <URL> (482)
https://www.selleckchem.com/products/embelin.html

$$$$
NVP-TAE684.cdx
csChFnd80/07292009152D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (483)
2373

>  <Formula> (483)
C30H40ClN7O3S

>  <MolWeight> (483)
614.2017

>  <Cat> (483)
S1108

>  <Name> (483)
TAE684 (NVP-TAE684)

>  <Synonyms> (483)
N/A 

>  <Target> (483)
ALK 

>  <Form> (483)
Free Base

>  <CAS> (483)
761439-42-3

>  <URL> (483)
http://www.selleckchem.com/products/NVP-TAE684.html

$$$$
untitled.cdx
csChFnd80/07292009152D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (484)
2376

>  <Formula> (484)
C21H16N6O2S2

>  <MolWeight> (484)
448.52074

>  <Cat> (484)
S1118

>  <Name> (484)
XL147 analogue

>  <Synonyms> (484)
SAR245408

>  <Target> (484)
PI3K 

>  <Form> (484)
Free Base

>  <CAS> (484)
956958-53-5

>  <URL> (484)
http://www.selleckchem.com/products/XL147.html

$$$$

csChFnd80/07292009152D

 33 33  0  0  0  0  0  0  0  0999 V2000
   17.8867   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3115   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364   -6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.6742   -4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   -4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4618   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6714  -10.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000   -7.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 21 31  1  0  0  0  0
 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (485)
2378

>  <Formula> (485)
C20H19N5Na2O6

>  <MolWeight> (485)
471.3743

>  <Cat> (485)
S1135

>  <Name> (485)
Pemetrexed

>  <Synonyms> (485)
LY-231514

>  <Target> (485)
DHFR, DNA/RNA Synthesis

>  <Form> (485)
Disodium salt

>  <CAS> (485)
150399-23-8

>  <URL> (485)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/07292009152D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (486)
2380

>  <Formula> (486)
C16H15BrClN5O4S

>  <MolWeight> (486)
488.7434

>  <Cat> (486)
S1205

>  <Name> (486)
PIK-75 

>  <Synonyms> (486)
N/A

>  <Target> (486)
PI3K, DNA-PK

>  <Form> (486)
Hydrochloride

>  <CAS> (486)
372196-77-5

>  <URL> (486)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/07292009152D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    8.4646    0.3874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7961    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9248    3.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
M  END
>  <Mol_ID> (487)
2384

>  <Formula> (487)
C8H14N2O4Pt

>  <MolWeight> (487)
397.28576

>  <Cat> (487)
S1224

>  <Name> (487)
Oxaliplatin (Eloxatin)

>  <Synonyms> (487)
Eloxatin

>  <Target> (487)
DNA/RNA Synthesis 

>  <Form> (487)
Free Base

>  <CAS> (487)
61825-94-3

>  <URL> (487)
http://www.selleckchem.com/products/Eloxatin.html

$$$$
S1037.cdx
csChFnd80/07292009152D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (488)
2385

>  <Formula> (488)
C25H52NO4P

>  <MolWeight> (488)
461.658441

>  <Cat> (488)
S1037

>  <Name> (488)
Perifosine (KRX-0401)

>  <Synonyms> (488)
NSC639966

>  <Target> (488)
Akt

>  <Form> (488)
Free Base

>  <CAS> (488)
157716-52-4

>  <URL> (488)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/07292009152D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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  3 16  1  1  0  0  0
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M  END
>  <Mol_ID> (489)
2386

>  <Formula> (489)
C20H16N2O4

>  <MolWeight> (489)
348.35204

>  <Cat> (489)
S1288

>  <Name> (489)
Camptothecin

>  <Synonyms> (489)
N/A

>  <Target> (489)
Topoisomerase

>  <Form> (489)
Free Base

>  <CAS> (489)
2114454

>  <URL> (489)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
D-glutamine.cdx
csChFnd80/07292009152D

 10  9  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
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    4.8540    1.4000    0.0000 C   0  0  2  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
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    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (490)
2388

>  <Formula> (490)
C5H10N2O3

>  <MolWeight> (490)
146.1445

>  <Cat> (490)
S1893

>  <Name> (490)
D-glutamine

>  <Synonyms> (490)
N/A

>  <Target> (490)
GluR

>  <Form> (490)
Free Base

>  <CAS> (490)
5959-95-5

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

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/07292009152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
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  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (491)
2394

>  <Formula> (491)
C17H22BrNO3

>  <MolWeight> (491)
368.26548

>  <Cat> (491)
S1339

>  <Name> (491)
Galanthamine hydrobromide

>  <Synonyms> (491)
Reminyl

>  <Target> (491)
AChR
mAChRs

>  <Form> (491)
Hydrobromide

>  <CAS> (491)
19453

>  <URL> (491)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
bms-707035.cdx
csChFnd80/07292009152D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (492)
2397

>  <Formula> (492)
C18H11N3O2S

>  <MolWeight> (492)
333.36384

>  <Cat> (492)
S1360

>  <Name> (492)
GSK1059615

>  <Synonyms> (492)
N/A

>  <Target> (492)
PI3K, mTOR

>  <Form> (492)
Free Base

>  <CAS> (492)
958852-01-2

>  <URL> (492)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
LY2228820.cdx
csChFnd80/07292009152D

 41 42  0  0  0  0  0  0  0  0999 V2000
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   10.0666    6.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4674    6.5774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (493)
2405

>  <Formula> (493)
C26H37FN6O6S2

>  <MolWeight> (493)
612.7369832

>  <Cat> (493)
S1494

>  <Name> (493)
LY2228820

>  <Synonyms> (493)
N/A

>  <Target> (493)
p38 MAPK

>  <Form> (493)
Dimesylate

>  <CAS> (493)
862507-23-1

>  <URL> (493)
http://www.selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/07292009152D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    1.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6818    2.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9818    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    3.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    4.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    6.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855    6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    5.1694    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 16 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
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 16 28  1  1  0  0  0
 29 30  1  0  0  0  0
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 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (494)
2406

>  <Formula> (494)
C23H43N3O5

>  <MolWeight> (494)
441.60462

>  <Cat> (494)
S1506

>  <Name> (494)
Perindopril Erbumine (Aceon)

>  <Synonyms> (494)
Perindopril, Coversyl

>  <Target> (494)
RAAS

>  <Form> (494)
t-Butylamine

>  <CAS> (494)
107133-36-8

>  <URL> (494)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/07292009152D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.8479    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2728    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604    6.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    4.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261    6.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    8.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    8.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5609    6.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397    6.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    5.9887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    6.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    4.3053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5157    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    3.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 17 13  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (495)
2407

>  <Formula> (495)
C25H28N6O

>  <MolWeight> (495)
428.52942

>  <Cat> (495)
S1507

>  <Name> (495)
Irbesartan (Avapro)

>  <Synonyms> (495)
BMS-186295, SR-47436                                                                          

>  <Target> (495)
RAAS

>  <Form> (495)
Free Base

>  <CAS> (495)
138402-11-6

>  <URL> (495)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

$$$$

csChFnd80/07292009152D

 47 52  0  0  0  0  0  0  0  0999 V2000
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   10.6167   12.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5225   14.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4084    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6167    5.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2200    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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 27 28  1  0  0  0  0
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 39 47  1  0  0  0  0
 30 36  1  6  0  0  0
M  END
>  <Mol_ID> (496)
2413

>  <Formula> (496)
C28H38N12O6S

>  <MolWeight> (496)
670.74312

>  <Cat> (496)
S3165

>  <Name> (496)
Abacavir sulfate

>  <Synonyms> (496)
N/A 

>  <Target> (496)
Reverse Transcriptase

>  <Form> (496)
Sulfate

>  <CAS> (496)
188062-50-2

>  <URL> (496)
http://www.selleckchem.com/products/abacavir-sulfate.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/07292009152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (497)
2419

>  <Formula> (497)
C9H13N3O5

>  <MolWeight> (497)
243.21662

>  <Cat> (497)
S1648

>  <Name> (497)
Cytarabine

>  <Synonyms> (497)
N/A 

>  <Target> (497)
Others

>  <Form> (497)
Free Base

>  <CAS> (497)
147-94-4

>  <URL> (497)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Deferiprone.cdx
csChFnd80/07292009152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (498)
2423

>  <Formula> (498)
C7H9NO2

>  <MolWeight> (498)
139.15186

>  <Cat> (498)
S4067

>  <Name> (498)
Deferiprone

>  <Synonyms> (498)
N/A

>  <Target> (498)
Others

>  <Form> (498)
Free Base

>  <CAS> (498)
30652-11-0

>  <URL> (498)
http://www.selleckchem.com/products/deferiprone.html

$$$$
Sodium butyrate.cdx
csChFnd80/07292009152D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (499)
2426

>  <Formula> (499)
C4H7NaO2

>  <MolWeight> (499)
110.08695

>  <Cat> (499)
S1999

>  <Name> (499)
Sodium butyrate

>  <Synonyms> (499)
Butyric acid sodium salt

>  <Target> (499)
HDAC

>  <Form> (499)
Sodium Salt

>  <CAS> (499)
156-54-7

>  <URL> (499)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
(-)-Huperzine A.cdx
csChFnd80/07292009152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (500)
2435

>  <Formula> (500)
C15H18N2O

>  <MolWeight> (500)
242.31622

>  <Cat> (500)
S2251

>  <Name> (500)
(-)-Huperzine A (HupA)

>  <Synonyms> (500)
N/A

>  <Target> (500)
AChR & GluR

>  <Form> (500)
Free Base

>  <CAS> (500)
102518-79-6

>  <URL> (500)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/07292009152D

 10  9  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  1  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
    1.2167    3.5000    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
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  1  0  0  0
M  END
>  <Mol_ID> (501)
2447

>  <Formula> (501)
C5H10N2O3

>  <MolWeight> (501)
146.1445

>  <Cat> (501)
S1749

>  <Name> (501)
L-Glutamine

>  <Synonyms> (501)
N/A

>  <Target> (501)
Others

>  <Form> (501)
Free Base

>  <CAS> (501)
56-85-9

>  <URL> (501)
http://www.selleckchem.com/products/Glutamine.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/07292009152D

 18 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (502)
2454

>  <Formula> (502)
C6H13Cl2N7O3

>  <MolWeight> (502)
302.11852

>  <Cat> (502)
S2560

>  <Name> (502)
Amiloride hydrochloride dihydrate

>  <Synonyms> (502)
MK-870

>  <Target> (502)
Sodium Channel

>  <Form> (502)
hydrochloride & dihydrate

>  <CAS> (502)
17440-83-4

>  <URL> (502)
http://www.selleckchem.com/products/amilorida.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/07292009152D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (503)
2459

>  <Formula> (503)
C25H29Cl3N2

>  <MolWeight> (503)
463.87016

>  <Cat> (503)
S1986

>  <Name> (503)
Meclizine dihydrochloride

>  <Synonyms> (503)
N/A

>  <Target> (503)
Others

>  <Form> (503)
Dihydrochloride

>  <CAS> (503)
1104-22-9

>  <URL> (503)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Flubendazole.cdx
csChFnd80/07292009152D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (504)
2466

>  <Formula> (504)
C16H12FN3O3

>  <MolWeight> (504)
313.2831832

>  <Cat> (504)
S1837

>  <Name> (504)
Flubendazole (Flutelmium)

>  <Synonyms> (504)
N/A 

>  <Target> (504)
Others

>  <Form> (504)
Free Base

>  <CAS> (504)
31430-15-6

>  <URL> (504)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Etidronate.cdx
csChFnd80/07292009152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    3.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    4.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    1.6783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    3.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  7  8  2  0  0  0  0
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  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (505)
2470

>  <Formula> (505)
C2H8O7P2

>  <MolWeight> (505)
206.028242

>  <Cat> (505)
S1857

>  <Name> (505)
Etidronate (Didronel)

>  <Synonyms> (505)
N/A 

>  <Target> (505)
phosphatase

>  <Form> (505)
Free Base

>  <CAS> (505)
2809-21-4

>  <URL> (505)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
CCT137690.cdx
csChFnd80/07292009152D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2859    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3811    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1811    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5762    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   10.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   12.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 11  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (506)
2473

>  <Formula> (506)
C26H31BrN8O

>  <MolWeight> (506)
551.48134

>  <Cat> (506)
S2744

>  <Name> (506)
CCT137690

>  <Synonyms> (506)
N/A

>  <Target> (506)
Aurora Kinase

>  <Form> (506)
Free Base

>  <CAS> (506)
1095382-05-0

>  <URL> (506)
http://www.selleckchem.com/products/cct137690.html

$$$$
Sodium ascorbate.cdx
csChFnd80/07292009152D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (507)
2483

>  <Formula> (507)
C6H10NaO6

>  <MolWeight> (507)
201.12977

>  <Cat> (507)
S4245

>  <Name> (507)
Sodium ascorbate

>  <Synonyms> (507)
N/A

>  <Target> (507)
Vitamin

>  <Form> (507)
Sodium Salt

>  <CAS> (507)
134-03-2

>  <URL> (507)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Clodronate disodium.cdx
csChFnd80/07292009152D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (508)
2485

>  <Formula> (508)
CH2Cl2Na2O6P2

>  <MolWeight> (508)
288.856042

>  <Cat> (508)
S4108

>  <Name> (508)
Clodronate Disodium

>  <Synonyms> (508)
N/A

>  <Target> (508)
Others

>  <Form> (508)
Disodium salt

>  <CAS> (508)
22560-50-5, 10596-23-3(free base)

>  <URL> (508)
http://www.selleckchem.com/products/clodronate-disodium.html

$$$$
DBeQ.cdx
csChFnd80/07292009152D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (509)
2487

>  <Formula> (509)
C22H20N4

>  <MolWeight> (509)
340.421

>  <Cat> (509)
S7199

>  <Name> (509)
DBeQ

>  <Synonyms> (509)
N/A

>  <Target> (509)
p97

>  <Form> (509)
Free Base

>  <CAS> (509)
177355-84-9

>  <URL> (509)
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>  <Mol_ID> (514)
2497

>  <Formula> (514)
C31H38N8O3

>  <MolWeight> (514)
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>  <Cat> (514)
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>  <Name> (514)
LRRK2-IN-1

>  <Synonyms> (514)
N/A

>  <Target> (514)
LRRK2

>  <Form> (514)
Free Base

>  <CAS> (514)
1234480-84-2

>  <URL> (514)
http://www.selleckchem.com/products/lrrk2-in-1.html

$$$$
NPS-1034.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (515)
2499

>  <Formula> (515)
C31H23F2N5O3

>  <MolWeight> (515)
551.5428264

>  <Cat> (515)
S7669

>  <Name> (515)
NPS-1034

>  <Synonyms> (515)
N/A

>  <Target> (515)
c-Met

>  <Form> (515)
Free Base

>  <CAS> (515)
1221713-92-3

>  <URL> (515)
http://www.selleckchem.com/products/nps-1034.html

$$$$
KN-93 H3PO4.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (516)
2501

>  <Formula> (516)
C26H32ClN2O8PS

>  <MolWeight> (516)
599.032641

>  <Cat> (516)
S7423

>  <Name> (516)
KN-93 Phosphate

>  <Synonyms> (516)
N/A

>  <Target> (516)
CaMK

>  <Form> (516)
Free Base

>  <CAS> (516)
1188890-41-6

>  <URL> (516)
http://www.selleckchem.com/products/kn-93-phosphate.html

$$$$
GDC0623.cdx
csChFnd80/07292009152D

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2506

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C16H14FIN4O3

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GDC-0623

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G-868

>  <Target> (517)
MEK

>  <Form> (517)
Free Base

>  <CAS> (517)
1168091-68-6

>  <URL> (517)
http://www.selleckchem.com/products/gdc-0623.html

$$$$
PF-4989216.cdx
csChFnd80/07292009152D

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2509

>  <Formula> (518)
C18H13FN6OS

>  <MolWeight> (518)
380.3988232

>  <Cat> (518)
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PF-4989216

>  <Synonyms> (518)
N/A

>  <Target> (518)
PI3K

>  <Form> (518)
Free Base

>  <CAS> (518)
1276553-09-3

>  <URL> (518)
http://www.selleckchem.com/products/pf-4989216.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (519)
2511

>  <Formula> (519)
C18H23N5NaO8P

>  <MolWeight> (519)
491.367451

>  <Cat> (519)
S7858

>  <Name> (519)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (519)
dbcAMP

>  <Target> (519)
PKA

>  <Form> (519)
sodium salt

>  <CAS> (519)
16980-89-5

>  <URL> (519)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
RTA 408.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (520)
2514

>  <Formula> (520)
C33H44F2N2O3

>  <MolWeight> (520)
554.7108664

>  <Cat> (520)
S7672

>  <Name> (520)
Omaveloxolone (RTA-408)

>  <Synonyms> (520)
N/A

>  <Target> (520)
NF-¦ÊB

>  <Form> (520)
Free Base

>  <CAS> (520)
1474034-05-3

>  <URL> (520)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
TP-0903.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (521)
2519

>  <Formula> (521)
C24H30ClN7O2S

>  <MolWeight> (521)
516.0587

>  <Cat> (521)
S7846

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TP-0903

>  <Synonyms> (521)
N/A

>  <Target> (521)
TAM Receptor

>  <Form> (521)
Free Base

>  <CAS> (521)
1341200-45-0

>  <URL> (521)
http://www.selleckchem.com/products/tp-0903.html

$$$$
FLLL32.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (522)
2524

>  <Formula> (522)
C28H32O6

>  <MolWeight> (522)
464.55008

>  <Cat> (522)
S7259

>  <Name> (522)
FLLL32

>  <Synonyms> (522)
N/A

>  <Target> (522)
JAK

>  <Form> (522)
Free Base

>  <CAS> (522)
1226895-15-3

>  <URL> (522)
http://www.selleckchem.com/products/flll32.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (523)
2527

>  <Formula> (523)
C26H44NNaO6S

>  <MolWeight> (523)
521.68543

>  <Cat> (523)
S7896

>  <Name> (523)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (523)
N/A

>  <Target> (523)
Antifection

>  <Form> (523)
sodium salt

>  <CAS> (523)
35807-85-3

>  <URL> (523)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
CPI-360.cdx
csChFnd80/07292009152D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (524)
2529

>  <Formula> (524)
C25H31N3O4

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CPI-360

>  <Synonyms> (524)
N/A

>  <Target> (524)
Histone Methyltransferase

>  <Form> (524)
Free Base

>  <CAS> (524)
1802175-06-9

>  <URL> (524)
http://www.selleckchem.com/products/cpi-360.html

$$$$
ONO-4059.cdx
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>  <Mol_ID> (525)
2530

>  <Formula> (525)
C25H24N6O3

>  <MolWeight> (525)
456.49646

>  <Cat> (525)
S7877

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ONO-4059

>  <Synonyms> (525)
ONO-WG-307

>  <Target> (525)
BTK

>  <Form> (525)
Free Base

>  <CAS> (525)
1351635-67-0

>  <URL> (525)
http://www.selleckchem.com/products/ono-4059.html

$$$$
Oleuropein.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (526)
2532

>  <Formula> (526)
C25H32O13

>  <MolWeight> (526)
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>  <Cat> (526)
S7867

>  <Name> (526)
Oleuropein

>  <Synonyms> (526)
N/A

>  <Target> (526)
ROS

>  <Form> (526)
Free Base

>  <CAS> (526)
32619-42-4

>  <URL> (526)
http://www.selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (527)
2533

>  <Formula> (527)
C39H67N5O7

>  <MolWeight> (527)
717.97858

>  <Cat> (527)
S7721

>  <Name> (527)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (527)
N/A

>  <Target> (527)
Microtubule Associated

>  <Form> (527)
Free Base

>  <CAS> (527)
474645-27-7

>  <URL> (527)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Dp44mT.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (528)
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>  <Cat> (528)
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>  <Name> (528)
Dp44mT

>  <Synonyms> (528)
N/A

>  <Target> (528)
Others

>  <Form> (528)
Free Base

>  <CAS> (528)
152095-12-0

>  <URL> (528)
http://www.selleckchem.com/products/dp44mt.html

$$$$
PF-03084014.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (529)
2536

>  <Formula> (529)
C27H41F2N5O

>  <MolWeight> (529)
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>  <Cat> (529)
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>  <Name> (529)
PF-03084014 (PF-3084014)

>  <Synonyms> (529)
N/A

>  <Target> (529)
Gamma-secretase

>  <Form> (529)
Free Base

>  <CAS> (529)
1290543-63-3

>  <URL> (529)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (530)
2537

>  <Formula> (530)
C25H29N3O3

>  <MolWeight> (530)
419.51606

>  <Cat> (530)
S7912

>  <Name> (530)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (530)
N/A

>  <Target> (530)
PD-1/PD-L1

>  <Form> (530)
Free Base

>  <CAS> (530)
1675203-84-5

>  <URL> (530)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/07292009152D

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>  <Mol_ID> (531)
2538

>  <Formula> (531)
C24H16F3NO4

>  <MolWeight> (531)
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>  <Cat> (531)
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>  <Name> (531)
Tiplaxtinin (PAI-039)

>  <Synonyms> (531)
N/A

>  <Target> (531)
Others

>  <Form> (531)
Free Base

>  <CAS> (531)
393105-53-8

>  <URL> (531)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

$$$$
SBI-0206965.cdx
csChFnd80/07292009152D

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no

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Proteasome

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Free Base

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1624602-30-7

>  <URL> (533)
http://www.selleckchem.com/products/vr23.html

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TAM Receptor

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hydrochloride salt

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1429881-91-3

>  <URL> (534)
http://www.selleckchem.com/products/unc-2025.html

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   16.9723    9.7995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9723   11.1947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7605   11.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (539)
2559

>  <Formula> (539)
C52H86O21

>  <MolWeight> (539)
1047.22664

>  <Cat> (539)
S5151

>  <Name> (539)
Gypenoside

>  <Synonyms> (539)
N/A

>  <Target> (539)
Others

>  <URL> (539)
http://www.selleckchem.com/products/gypenoside.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/07292009152D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (540)
2561

>  <Formula> (540)
C21H25ClN2O2

>  <MolWeight> (540)
372.8884

>  <Cat> (540)
S8483

>  <Name> (540)
CBL0137(CBL-0137)

>  <Synonyms> (540)
CBLC137, Curaxin 137

>  <Target> (540)
FACT,p53,NF-¦ÊB 

>  <Form> (540)
hydrochloride

>  <CAS> (540)
1197397-89-9

>  <URL> (540)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/07292009152D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7580    2.4144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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 10 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (541)
2565

>  <Formula> (541)
C13H22O3

>  <MolWeight> (541)
226.31198

>  <Cat> (541)
S5139

>  <Name> (541)
Methyl Dihydrojasmonate

>  <Synonyms> (541)
Hedione, Kharismal

>  <Target> (541)
Others

>  <Form> (541)
free base

>  <CAS> (541)
24851-98-7

>  <URL> (541)
http://www.selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5138 Citral.cdx
csChFnd80/07292009152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (542)
2566

>  <Formula> (542)
C10H16O

>  <MolWeight> (542)
152.23344

>  <Cat> (542)
S5138

>  <Name> (542)
Citral

>  <Synonyms> (542)
Geranialdehyde

>  <Target> (542)
Others

>  <Form> (542)
free base

>  <CAS> (542)
5392-40-5

>  <URL> (542)
http://www.selleckchem.com/products/citral.html

$$$$
S5103 lutein.cdx
csChFnd80/07292009152D

 42 43  0  0  0  0  0  0  0  0999 V2000
   26.6707    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6707    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4562    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7822    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8872    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4563    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2458    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    4.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0297    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3171    4.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8201    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0297    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6036    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3941    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8997    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2643    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    2.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6218    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
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 35 39  2  0  0  0  0
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 36 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
  8  3  1  0  0  0  0
M  END
>  <Mol_ID> (543)
2571

>  <Formula> (543)
C40H56O2

>  <MolWeight> (543)
568.87144

>  <Cat> (543)
S5103

>  <Name> (543)
lutein

>  <Synonyms> (543)
Xanthophyll, Xantofyl

>  <Target> (543)
Others

>  <Form> (543)
free base

>  <CAS> (543)
127-40-2

>  <URL> (543)
http://www.selleckchem.com/products/iutein.html

$$$$
S3761 Eucalyptol.cdx
csChFnd80/07292009152D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    2.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    3.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (544)
2573

>  <Formula> (544)
C10H18O

>  <MolWeight> (544)
154.24932

>  <Cat> (544)
S3761

>  <Name> (544)
Eucalyptol

>  <Synonyms> (544)
1,8-cineol; 1,8-cineole|cajeputol; 1,8-epoxy-p-menthane; 1,8-oxido-p-menthane; cineol; cineole

>  <Target> (544)
Others

>  <Form> (544)
free base

>  <CAS> (544)
470-82-6

>  <URL> (544)
http://www.selleckchem.com/products/eucalyptol.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/07292009152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (545)
2575

>  <Formula> (545)
C9H8O

>  <MolWeight> (545)
132.15922

>  <Cat> (545)
S3763

>  <Name> (545)
Cinnamaldehyde

>  <Synonyms> (545)
N/A

>  <Target> (545)
TRPA1

>  <Form> (545)
free base

>  <CAS> (545)
14371-10-9

>  <URL> (545)
http://www.selleckchem.com/products/cinnamaldehyde.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/07292009152D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3949    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (546)
2578

>  <Formula> (546)
C5H11NO2Se

>  <MolWeight> (546)
196.10634

>  <Cat> (546)
S3973

>  <Name> (546)
L-SelenoMethionine

>  <Synonyms> (546)
N/A

>  <Target> (546)
ROS

>  <Form> (546)
free base

>  <CAS> (546)
3211-76-5

>  <URL> (546)
http://www.selleckchem.com/products/l-selenomethionine.html

$$$$
ONC212.cdx
csChFnd80/07292009152D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617    2.7282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.8157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0617    0.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  2  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 20  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (547)
2579

>  <Formula> (547)
C24H23F3N4O

>  <MolWeight> (547)
440.4608296

>  <Cat> (547)
S8673

>  <Name> (547)
ONC212

>  <Synonyms> (547)
N/A

>  <Target> (547)
Others

>  <Form> (547)
free base

>  <CAS> (547)
1807861-48-8

>  <URL> (547)
http://www.selleckchem.com/products/onc212.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/07292009152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (548)
2582

>  <Formula> (548)
C10H14O

>  <MolWeight> (548)
150.21756

>  <Cat> (548)
S3788

>  <Name> (548)
Carvacrol

>  <Synonyms> (548)
cymophenol

>  <Target> (548)
Others

>  <Form> (548)
free base

>  <CAS> (548)
499-75-2

>  <URL> (548)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/07292009152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (549)
2586

>  <Formula> (549)
C10H16O

>  <MolWeight> (549)
152.23344

>  <Cat> (549)
S3853

>  <Name> (549)
Perillyl alcohol

>  <Synonyms> (549)
Perilla alcohol, Isocarveol

>  <Target> (549)
Others

>  <Form> (549)
free base

>  <CAS> (549)
536-59-4

>  <URL> (549)
http://www.selleckchem.com/products/perillyl-alcohol.html

$$$$
S3871 Muscone.cdx
csChFnd80/07292009152D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (550)
2588

>  <Formula> (550)
C16H30O

>  <MolWeight> (550)
238.4088

>  <Cat> (550)
S3871

>  <Name> (550)
Muscone

>  <Synonyms> (550)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (550)
Immunology & Inflammation

>  <Form> (550)
free base

>  <CAS> (550)
541-91-3

>  <URL> (550)
http://www.selleckchem.com/products/muscone.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/07292009152D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
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  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (551)
2591

>  <Formula> (551)
C12H20O2

>  <MolWeight> (551)
196.286

>  <Cat> (551)
S3893

>  <Name> (551)
Bornyl acetate

>  <Synonyms> (551)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (551)
Immunology & Inflammation

>  <Form> (551)
free base

>  <CAS> (551)
76-49-3

>  <URL> (551)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/07292009152D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0618    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (552)
2592

>  <Formula> (552)
C5H10N2O3

>  <MolWeight> (552)
146.1445

>  <Cat> (552)
S3963

>  <Name> (552)
DL-Glutamine

>  <Synonyms> (552)
Glutamin, 2-amino-4-carbamoylbutanoic acid

>  <Target> (552)
Others

>  <Form> (552)
free base

>  <CAS> (552)
1825942

>  <URL> (552)
http://www.selleckchem.com/products/dl-glutamine.html

$$$$
WT161.cdx
csChFnd80/07292009152D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19  8  1  0  0  0  0
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 20 21  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (553)
2597

>  <Formula> (553)
C27H30N4O3

>  <MolWeight> (553)
458.5521

>  <Cat> (553)
S8495

>  <Name> (553)
WT161

>  <Synonyms> (553)
N/A

>  <Target> (553)
HDAC1,2,6

>  <Form> (553)
free base

>  <CAS> (553)
1206731-57-8

>  <URL> (553)
http://www.selleckchem.com/products/wt161.html

$$$$
BTSA1.cdx
csChFnd80/07292009152D

 30 34  0  0  0  0  0  0  0  0999 V2000
    6.4012    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (554)
2598

>  <Formula> (554)
C21H14N6OS2

>  <MolWeight> (554)
430.50546

>  <Cat> (554)
S8650

>  <Name> (554)
BTSA1

>  <Synonyms> (554)
N/A

>  <Target> (554)
Bax

>  <Form> (554)
free base

>  <CAS> (554)
314761-14-3

>  <URL> (554)
http://www.selleckchem.com/products/btsa1.html

$$$$
NSC319726.cdx
csChFnd80/07292009152D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
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2609

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C11H14N4S

>  <MolWeight> (555)
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>  <Cat> (555)
S7149

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NSC319726

>  <Synonyms> (555)
N/A

>  <Target> (555)
p53

>  <Form> (555)
Free Base

>  <CAS> (555)
71555-25-4

>  <URL> (555)
http://www.selleckchem.com/products/nsc319726.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (556)
2614

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C15H11ClN2OS

>  <MolWeight> (556)
302.77864

>  <Cat> (556)
S7176

>  <Name> (556)
SKI II

>  <Synonyms> (556)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (556)
S1P Receptor

>  <Form> (556)
Free Base

>  <CAS> (556)
312636-16-1

>  <URL> (556)
http://www.selleckchem.com/products/ski-ii.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/07292009152D

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>  <Mol_ID> (557)
2618

>  <Formula> (557)
C17H15BrF2N4O3

>  <MolWeight> (557)
441.2268064

>  <Cat> (557)
S7007

>  <Name> (557)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Synonyms> (557)
N/A

>  <Target> (557)
MEK

>  <Form> (557)
Free Base

>  <CAS> (557)
606143-89-9

>  <URL> (557)
http://www.selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/07292009152D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
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2619

>  <Formula> (558)
C16H24O4

>  <MolWeight> (558)
280.35936

>  <Cat> (558)
S7046

>  <Name> (558)
Brefeldin A 

>  <Synonyms> (558)
BFA

>  <Target> (558)
ATPase

>  <Form> (558)
Free Base

>  <CAS> (558)
20350-15-6

>  <URL> (558)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
T0901317.cdx
csChFnd80/07292009152D

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>  <Formula> (559)
C17H12F9NO3S

>  <MolWeight> (559)
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>  <Cat> (559)
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>  <Name> (559)
T0901317

>  <Synonyms> (559)
N/A

>  <Target> (559)
Liver X Receptor

>  <Form> (559)
Free Base

>  <CAS> (559)
293754-55-9

>  <URL> (559)
http://www.selleckchem.com/products/t0901317.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/07292009152D

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 10 11  1  0  0  0  0
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 18 21  1  0  0  0  0
 13 22  2  0  0  0  0
M  END
>  <Mol_ID> (560)
2625

>  <Formula> (560)
C16H10BrN3O2

>  <MolWeight> (560)
356.1735

>  <Cat> (560)
S7198

>  <Name> (560)
BIO

>  <Synonyms> (560)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (560)
GSK-3

>  <Form> (560)
Free Base

>  <CAS> (560)
667463-62-9

>  <URL> (560)
http://www.selleckchem.com/products/bio.html

$$$$

csChFnd80/07292009152D

 29 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (561)
2626

>  <Formula> (561)
C18H19Na2O8P

>  <MolWeight> (561)
440.291961

>  <Cat> (561)
S7204

>  <Name> (561)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (561)
N/A

>  <Target> (561)
Microtubule Associated

>  <Form> (561)
Disodium salt

>  <CAS> (561)
168555-66-6

>  <URL> (561)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
RGFP966.cdx
csChFnd80/07292009152D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (562)
2630

>  <Formula> (562)
C21H19FN4O

>  <MolWeight> (562)
362.4001632

>  <Cat> (562)
S7229

>  <Name> (562)
RGFP966

>  <Synonyms> (562)
N/A

>  <Target> (562)
HDAC

>  <Form> (562)
Free Base

>  <CAS> (562)
1396841-57-8

>  <URL> (562)
http://www.selleckchem.com/products/rgfp966.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/07292009152D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (563)
2631

>  <Formula> (563)
C15H22N2O2

>  <MolWeight> (563)
262.34738

>  <Cat> (563)
S7243

>  <Name> (563)
Ferrostatin-1 (Fer-1)

>  <Synonyms> (563)
N/A

>  <Target> (563)
Ferroptosis

>  <Form> (563)
Free Base

>  <CAS> (563)
347174-05-4

>  <URL> (563)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/07292009152D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (564)
2633

>  <Formula> (564)
C15H14O3

>  <MolWeight> (564)
242.26986

>  <Cat> (564)
S7261

>  <Name> (564)
Beta-Lapachone

>  <Synonyms> (564)
¦Â-Lapachone, ARQ-501

>  <Target> (564)
Topoisomerase

>  <Form> (564)
Free Base

>  <CAS> (564)
4707-32-8

>  <URL> (564)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/07292009152D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (565)
2636

>  <Formula> (565)
C12H11N3O

>  <MolWeight> (565)
213.23524

>  <Cat> (565)
S8076

>  <Name> (565)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (565)
N/A

>  <Target> (565)
Dehydrogenase

>  <Form> (565)
Free Base

>  <CAS> (565)
91396-88-2

>  <URL> (565)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/07292009152D

 40 44  0  0  0  0  0  0  0  0999 V2000
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   12.1271    7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   12.1310    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 18 19  2  0  0  0  0
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 23 24  2  0  0  0  0
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 20 26  2  0  0  0  0
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 17 28  1  1  0  0  0
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 33 34  3  0  0  0  0
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 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> (566)
2642

>  <Formula> (566)
C32H43NO4

>  <MolWeight> (566)
505.68812

>  <Cat> (566)
S8078

>  <Name> (566)
Bardoxolone Methyl

>  <Synonyms> (566)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (566)
I¦ÊB/IKK

>  <Form> (566)
Free Base

>  <CAS> (566)
218600-53-4

>  <URL> (566)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
SGI-1027.cdx
csChFnd80/07292009152D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (567)
2644

>  <Formula> (567)
C27H23N7O

>  <MolWeight> (567)
461.51782

>  <Cat> (567)
S7276

>  <Name> (567)
SGI-1027

>  <Synonyms> (567)
DNA Methyltransferase Inhibitor II

>  <Target> (567)
DNA Methyltransferase

>  <Form> (567)
Free Base

>  <CAS> (567)
1020149-73-8

>  <URL> (567)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
KPT-185.cdx
csChFnd80/07292009152D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (568)
2652

>  <Formula> (568)
C16H16F3N3O3

>  <MolWeight> (568)
355.3117496

>  <Cat> (568)
S7125

>  <Name> (568)
KPT-185

>  <Synonyms> (568)
N/A

>  <Target> (568)
CRM1

>  <Form> (568)
Free Base

>  <CAS> (568)
1333151-73-7

>  <URL> (568)
http://www.selleckchem.com/products/kpt-185.html

$$$$
KPT-276.cdx
csChFnd80/07292009152D

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1421919-75-6

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http://www.selleckchem.com/products/kpt-276.html

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terfenadine.cdx
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Caspase

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1337531-36-8

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http://www.selleckchem.com/products/gsk2606414.html

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Free Base

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199596-05-9

>  <URL> (575)
http://www.selleckchem.com/products/jib-04.html

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Dynamin

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338967-87-6

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http://www.selleckchem.com/products/mdivi-1.html

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Histone Methyltransferase

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1417329-24-8

>  <URL> (577)
http://www.selleckchem.com/products/mm-102.html

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JAK

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>  <URL> (578)
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Raf

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Free Base

>  <CAS> (579)
284461-73-0

>  <URL> (579)
http://www.selleckchem.com/products/sorafenib.html

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894187-61-2

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Selinexor (KPT-330)

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CRM1

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Free Base

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1393477-72-9

>  <URL> (581)
http://www.selleckchem.com/products/kpt-330.html

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csChFnd80/07292009152D

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C17H16O4

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Caffeic acid phenethyl ester(CAPE)

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CAPE, Phenylethyl Caffeate

>  <Target> (582)
NF-¦ÊB

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Free Base

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104594-70-9

>  <URL> (582)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

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PERK

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Free Base

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1337532-29-2

>  <URL> (583)
http://www.selleckchem.com/products/gsk2656157.html

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Aurora Kinase

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885325-71-3

>  <URL> (584)
http://www.selleckchem.com/products/mk-8745.html

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M  END
>  <Mol_ID> (586)
2767

>  <Formula> (586)
C11H9NO5S

>  <MolWeight> (586)
267.25786

>  <Cat> (586)
S7142

>  <Name> (586)
NSC697923

>  <Synonyms> (586)
N/A

>  <Target> (586)
E2 conjugating

>  <Form> (586)
Free Base

>  <CAS> (586)
343351-67-7

>  <URL> (586)
http://www.selleckchem.com/products/nsc697923.html

$$$$
1164470-53-4.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (587)
2770

>  <Formula> (587)
C18H15Cl4N3OS

>  <MolWeight> (587)
463.2082

>  <Cat> (587)
S7437

>  <Name> (587)
Sal003

>  <Synonyms> (587)
N/A

>  <Target> (587)
phosphatase

>  <Form> (587)
Free Base

>  <CAS> (587)
1164470-53-4

>  <URL> (587)
http://www.selleckchem.com/products/sal003.html

$$$$
LM-3053 SKLB1002.cdx
csChFnd80/07292009152D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (588)
2775

>  <Formula> (588)
C13H12N4O2S2

>  <MolWeight> (588)
320.38998

>  <Cat> (588)
S7258

>  <Name> (588)
SKLB1002

>  <Synonyms> (588)
N/A

>  <Target> (588)
VEGFR

>  <Form> (588)
Free Base

>  <CAS> (588)
1225451-84-2

>  <URL> (588)
http://www.selleckchem.com/products/sklb1002.html

$$$$
ISRIB (trans-isomer).cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (589)
2778

>  <Formula> (589)
C22H24Cl2N2O4

>  <MolWeight> (589)
451.34296

>  <Cat> (589)
S7400

>  <Name> (589)
ISRIB (trans-isomer)

>  <Synonyms> (589)
N/A

>  <Target> (589)
PERK

>  <Form> (589)
Free Base

>  <URL> (589)
http://www.selleckchem.com/products/isrib-trans-isomer.html

$$$$
VER-49009.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (590)
2788

>  <Formula> (590)
C19H18ClN3O4

>  <MolWeight> (590)
387.81692

>  <Cat> (590)
S7458

>  <Name> (590)
VER-49009

>  <Synonyms> (590)
CCT0129397

>  <Target> (590)
HSP

>  <Form> (590)
Free Base

>  <CAS> (590)
940289-57-6

>  <URL> (590)
http://www.selleckchem.com/products/ver-49009.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (591)
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>  <Formula> (591)
C17H22Cl2N2O3S

>  <MolWeight> (591)
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>  <Cat> (591)
S7333

>  <Name> (591)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (591)
N/A

>  <Target> (591)
Rho

>  <Form> (591)
Free Base

>  <CAS> (591)
No

>  <URL> (591)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
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csChFnd80/07292009152D

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C30H27BrN4O2

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LB42708

>  <Synonyms> (592)
N/A

>  <Target> (592)
Transferase

>  <Form> (592)
Free Base

>  <CAS> (592)
226929-39-1

>  <URL> (592)
http://www.selleckchem.com/products/lb42708.html

$$$$
CGP 57380.cdx
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C11H9FN6

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CGP 57380

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N/A

>  <Target> (593)
MNK

>  <Form> (593)
Free Base

>  <CAS> (593)
522629-08-9

>  <URL> (593)
http://www.selleckchem.com/products/cgp57380.html

$$$$
PU-H71.cdx
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2798

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C18H21IN6O2S

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HSP 

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873436-91-0

>  <URL> (594)
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$$$$
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Ascomycin (FK520)

>  <Synonyms> (599)
FR 900520, Immunomycin

>  <Target> (599)
Antifection

>  <Form> (599)
Free Base

>  <CAS> (599)
104987-12-4

>  <URL> (599)
http://www.selleckchem.com/products/ascomycin-fk520.html

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HS-173.cdx
csChFnd80/07292009152D

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>  <Formula> (600)
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>  <MolWeight> (600)
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>  <Name> (600)
HS-173

>  <Synonyms> (600)
N/A

>  <Target> (600)
PI3K

>  <Form> (600)
Free Base

>  <CAS> (600)
1276110-06-5

>  <URL> (600)
http://www.selleckchem.com/products/hs-173.html

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GSK923295.cdx
csChFnd80/07292009152D

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2811

>  <Formula> (601)
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GSK923295

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N/A

>  <Target> (601)
Kinesin

>  <Form> (601)
Free Base

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1088965-37-0

>  <URL> (601)
http://www.selleckchem.com/products/gsk923295.html

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Z-FA-FMK.cdx
csChFnd80/07292009152D

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2812

>  <Formula> (602)
C21H23FN2O4

>  <MolWeight> (602)
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>  <Cat> (602)
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Z-FA-FMK

>  <Synonyms> (602)
N/A

>  <Target> (602)
Cysteine Protease

>  <Form> (602)
Free Base

>  <CAS> (602)
197855-65-5

>  <URL> (602)
http://www.selleckchem.com/products/z-fa-fmk.html

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YH239-EE.cdx
csChFnd80/07292009152D

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1364488-67-4

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http://www.selleckchem.com/products/yh239-ee.html

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VER-50589.cdx
csChFnd80/07292009152D

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VER-50589

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N/A

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HSP (e.g. HSP90)

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Free Base

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747413-08-7

>  <URL> (604)
http://www.selleckchem.com/products/ver-50589.html

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csChFnd80/07292009152D

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N/A

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S1P Receptor

>  <Form> (605)
Free Base

>  <CAS> (605)
1415562-82-1

>  <URL> (605)
http://www.selleckchem.com/products/pf-543.html

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AZD1208.cdx
csChFnd80/07292009152D

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1204144-28-4

>  <URL> (606)
http://www.selleckchem.com/products/azd-1208.html

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C26H25Cl2N3O3

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CX-6258 HCl

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N/A

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Pim

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Hydrochloride

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1353859-00-3

>  <URL> (607)
http://www.selleckchem.com/products/CX-6258.html

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LDC000067.cdx
csChFnd80/07292009152D

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>  <MolWeight> (608)
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LDC000067

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LDC067

>  <Target> (608)
CDK

>  <Form> (608)
Free Base

>  <CAS> (608)
1073485-20-7

>  <URL> (608)
http://www.selleckchem.com/products/ldc000067.html

$$$$
INH6.cdx
csChFnd80/07292009152D

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C19H18N2OS

>  <MolWeight> (609)
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INH6

>  <Synonyms> (609)
N/A

>  <Target> (609)
Microtubule Associated

>  <Form> (609)
Free Base

>  <CAS> (609)
1001753-24-7

>  <URL> (609)
http://www.selleckchem.com/products/inh6.html

$$$$
PI-1840.cdx
csChFnd80/07292009152D

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>  <Formula> (610)
C22H26N4O3

>  <MolWeight> (610)
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>  <Cat> (610)
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>  <Name> (610)
PI-1840

>  <Synonyms> (610)
N/A

>  <Target> (610)
Proteasome

>  <Form> (610)
Free Base

>  <CAS> (610)
1401223-22-0

>  <URL> (610)
http://www.selleckchem.com/products/pi-1840.html

$$$$
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M  END
>  <Mol_ID> (616)
2856

>  <Formula> (616)
C28H30F2N2O2

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>  <Cat> (616)
S7501

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HO-3867

>  <Synonyms> (616)
N/A

>  <Target> (616)
STAT

>  <Form> (616)
Free Base

>  <CAS> (616)
1172133-28-6

>  <URL> (616)
http://www.selleckchem.com/products/ho-3867.html

$$$$
PD173955 .cdx
csChFnd80/07292009152D

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>  <Mol_ID> (617)
2859

>  <Formula> (617)
C21H18Cl2N4OS

>  <MolWeight> (617)
445.36482

>  <Cat> (617)
S7269

>  <Name> (617)
PD173955

>  <Synonyms> (617)
N/A 

>  <Target> (617)
Bcr-Abl

>  <Form> (617)
Free Base

>  <CAS> (617)
260415-63-2

>  <URL> (617)
http://www.selleckchem.com/products/pd173955.html

$$$$
BAY 87-2243.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (618)
2861

>  <Formula> (618)
C26H26F3N7O2

>  <MolWeight> (618)
525.5255496

>  <Cat> (618)
S7309

>  <Name> (618)
BAY 87-2243

>  <Synonyms> (618)
N/A

>  <Target> (618)
HIF

>  <Form> (618)
Free Base

>  <CAS> (618)
1227158-85-1

>  <URL> (618)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (619)
2863

>  <Formula> (619)
C16H21ClIN3O4S

>  <MolWeight> (619)
513.77811

>  <Cat> (619)
S7332

>  <Name> (619)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (619)
N/A

>  <Target> (619)
Rho

>  <Form> (619)
Free Base

>  <CAS> (619)
1469337-91-4

>  <URL> (619)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
deltarasin.cdx
csChFnd80/07292009152D

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   12.9894    5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2813    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 23  1  0  0  0  0
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 35 31  2  0  0  0  0
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M  END
>  <Mol_ID> (620)
2874

>  <Formula> (620)
C40H37N5O

>  <MolWeight> (620)
603.75468

>  <Cat> (620)
S7224

>  <Name> (620)
Deltarasin

>  <Synonyms> (620)
N/A

>  <Target> (620)
PDE

>  <Form> (620)
Free Base

>  <CAS> (620)
1440898-61-2

>  <URL> (620)
http://www.selleckchem.com/products/deltarasin.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/07292009152D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (621)
2877

>  <Formula> (621)
C20H18FN5O2

>  <MolWeight> (621)
379.3876232

>  <Cat> (621)
S7097

>  <Name> (621)
HSP990 (NVP-HSP990)

>  <Synonyms> (621)
N/A

>  <Target> (621)
HSP (e.g. HSP90)

>  <Form> (621)
Free Base

>  <CAS> (621)
934343-74-5

>  <URL> (621)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
6H05.cdx
csChFnd80/07292009152D

 36 36  0  0  0  0  0  0  0  0999 V2000
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 34 35  2  0  0  0  0
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M  END
>  <Mol_ID> (622)
2883

>  <Formula> (622)
C22H31ClF3N3O4S3

>  <MolWeight> (622)
590.1424496

>  <Cat> (622)
S7330

>  <Name> (622)
6H05

>  <Synonyms> (622)
N/A

>  <Target> (622)
Rho

>  <Form> (622)
Free Base

>  <CAS> (622)
No

>  <URL> (622)
http://www.selleckchem.com/products/6h05.html

$$$$
NMS-P937.cdx
csChFnd80/07292009152D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (623)
2884

>  <Formula> (623)
C24H27F3N8O3

>  <MolWeight> (623)
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>  <Cat> (623)
S7255

>  <Name> (623)
NMS-P937 (NMS1286937)

>  <Synonyms> (623)
N/A

>  <Target> (623)
PLK

>  <Form> (623)
Free Base

>  <CAS> (623)
1034616-18-6

>  <URL> (623)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (624)
2886

>  <Formula> (624)
C42H40N2O8

>  <MolWeight> (624)
700.7756

>  <Cat> (624)
S8061

>  <Name> (624)
Sabutoclax

>  <Synonyms> (624)
BI-97C1

>  <Target> (624)
Bcl-2

>  <Form> (624)
Free Base

>  <CAS> (624)
1228108-65-3

>  <URL> (624)
http://www.selleckchem.com/products/sabutoclax.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (625)
2892

>  <Formula> (625)
C31H42FN3O12

>  <MolWeight> (625)
667.6764832

>  <Cat> (625)
S7312

>  <Name> (625)
Z-DEVD-FMK

>  <Synonyms> (625)
Caspase-3 Inhibitor

>  <Target> (625)
Caspase

>  <Form> (625)
Free Base

>  <CAS> (625)
210344-95-9

>  <URL> (625)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
LCL161.cdx
csChFnd80/07292009152D

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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 21  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (626)
2896

>  <Formula> (626)
C26H33FN4O3S

>  <MolWeight> (626)
500.6286232

>  <Cat> (626)
S7009

>  <Name> (626)
LCL161

>  <Synonyms> (626)
N/A

>  <Target> (626)
IAP

>  <Form> (626)
Free Base

>  <CAS> (626)
1005342-46-0

>  <URL> (626)
http://www.selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/07292009152D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (627)
2897

>  <Formula> (627)
C15H17ClIN3O3

>  <MolWeight> (627)
449.67125

>  <Cat> (627)
S7331

>  <Name> (627)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (627)
N/A

>  <Target> (627)
Rho

>  <Form> (627)
Free Base

>  <CAS> (627)
1469337-95-8

>  <URL> (627)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
AGK 2.cdx
csChFnd80/07292009152D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5206    7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 22 18  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (628)
2899

>  <Formula> (628)
C23H13Cl2N3O2

>  <MolWeight> (628)
434.27422

>  <Cat> (628)
S7577

>  <Name> (628)
AGK2

>  <Synonyms> (628)
N/A

>  <Target> (628)
Sirtuin

>  <Form> (628)
Free Base

>  <CAS> (628)
304896-28-4

>  <URL> (628)
http://www.selleckchem.com/products/agk2.html

$$$$
MG 101.cdx
csChFnd80/07292009152D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  1  0  0  0
  5 15  2  0  0  0  0
  7 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 10 24  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (629)
2904

>  <Formula> (629)
C20H37N3O4

>  <MolWeight> (629)
383.52548

>  <Cat> (629)
S7386

>  <Name> (629)
MG-101 (ALLN)

>  <Synonyms> (629)
Calpain inhibitor-1

>  <Target> (629)
Cysteine Protease

>  <Form> (629)
Oxalate

>  <CAS> (629)
110044-82-1

>  <URL> (629)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
UMI-77 .cdx
csChFnd80/07292009152D

 27 29  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
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (630)
2908

>  <Formula> (630)
C18H14BrNO5S2

>  <MolWeight> (630)
468.34146

>  <Cat> (630)
S7531

>  <Name> (630)
UMI-77

>  <Synonyms> (630)
N/A

>  <Target> (630)
Bcl-2

>  <Form> (630)
Free Base

>  <CAS> (630)
518303-20-3

>  <URL> (630)
http://www.selleckchem.com/products/umi-77.html

$$$$
MI-3.cdx
csChFnd80/07292009152D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (631)
2910

>  <Formula> (631)
C18H25N5S2

>  <MolWeight> (631)
375.5546

>  <Cat> (631)
S7619

>  <Name> (631)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (631)
N/A

>  <Target> (631)
Histone Methyltransferase

>  <Form> (631)
Free Base

>  <CAS> (631)
1271738-59-0

>  <URL> (631)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
G-749.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (632)
2914

>  <Formula> (632)
C25H25BrN6O2

>  <MolWeight> (632)
521.409

>  <Cat> (632)
S7545

>  <Name> (632)
G-749

>  <Synonyms> (632)
N/A

>  <Target> (632)
FLT3

>  <Form> (632)
Free Base

>  <CAS> (632)
1457983-28-6

>  <URL> (632)
http://www.selleckchem.com/products/g-749.html

$$$$
LM-3146 BAY 11-7085.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (633)
2924

>  <Formula> (633)
C13H15NO2S

>  <MolWeight> (633)
249.3287

>  <Cat> (633)
S7352

>  <Name> (633)
Bay 11-7085

>  <Synonyms> (633)
Bay 11-7083

>  <Target> (633)
I¦ÊB/IKK

>  <Form> (633)
Free Base

>  <CAS> (633)
196309-76-9

>  <URL> (633)
http://www.selleckchem.com/products/bay-11-7085.html

$$$$
JNK Inhibitor IX.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (634)
2925

>  <Formula> (634)
C20H16N2OS

>  <MolWeight> (634)
332.41884

>  <Cat> (634)
S7508

>  <Name> (634)
JNK inhibitor IX

>  <Synonyms> (634)
TCS JNK 5a

>  <Target> (634)
JNK

>  <Form> (634)
Free Base

>  <CAS> (634)
312917-14-9

>  <URL> (634)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
Nutlin-3b.cdx
csChFnd80/07292009152D

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Nutlin-3b

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Mdm2

>  <Form> (635)
Free Base

>  <CAS> (635)
675576-97-3

>  <URL> (635)
http://www.selleckchem.com/products/nutlin-3b.html

$$$$
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csChFnd80/07292009152D

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>  <Mol_ID> (636)
2929

>  <Formula> (636)
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>  <Name> (636)
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>  <Synonyms> (636)
N/A

>  <Target> (636)
JAK

>  <Form> (636)
Hydrochloride

>  <CAS> (636)
1369761-01-2

>  <URL> (636)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
CID755673.cdx
csChFnd80/07292009152D

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CID755673

>  <Synonyms> (637)
N/A

>  <Target> (637)
Others

>  <Form> (637)
Free Base

>  <CAS> (637)
521937-07-5

>  <URL> (637)
http://www.selleckchem.com/products/cid755673.html

$$$$
RG7388.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (638)
2932

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Idasanutlin (RG-7388)

>  <Synonyms> (638)
N/A

>  <Target> (638)
Mdm2

>  <Form> (638)
Free Base

>  <CAS> (638)
1229705-06-9

>  <URL> (638)
http://www.selleckchem.com/products/idasanutlin-rg-7388.html

$$$$
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M  END
>  <Mol_ID> (639)
2935

>  <Formula> (639)
C18H25N5S2

>  <MolWeight> (639)
375.5546

>  <Cat> (639)
S7618

>  <Name> (639)
MI-2 (Menin-MLL inhibitor)

>  <Synonyms> (639)
N/A

>  <Target> (639)
Histone Methyltransferase

>  <Form> (639)
Free Base

>  <CAS> (639)
1271738-62-5

>  <URL> (639)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
3469-LCZ696.cdx
csChFnd80/07292009152D

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5/2H2O
M  END
>  <Mol_ID> (640)
2936

>  <Formula> (640)
C48H58N6Na3O8R+3

>  <MolWeight> (640)
915.97883

>  <Cat> (640)
S7678

>  <Name> (640)
LCZ696

>  <Synonyms> (640)
N/A

>  <Target> (640)
RAAS

>  <Form> (640)
Sodium salt hydrate

>  <CAS> (640)
936623-90-4

>  <URL> (640)
http://www.selleckchem.com/products/lcz696.html

$$$$
PF-06463922.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (641)
2937

>  <Formula> (641)
C21H19FN6O2

>  <MolWeight> (641)
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>  <Cat> (641)
S7536

>  <Name> (641)
PF-06463922

>  <Synonyms> (641)
N/A

>  <Target> (641)
ALK

>  <Form> (641)
Free Base

>  <CAS> (641)
1454846-35-5

>  <URL> (641)
http://www.selleckchem.com/products/pf-06463922.html

$$$$
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JNK

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no

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http://www.selleckchem.com/products/dtp3.html

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Histone Demethylase

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Free Base

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1423715-09-6

>  <URL> (643)
http://www.selleckchem.com/products/sp2509.html

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Epigenetic Reader Domain

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Free Base

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1300031-52-0

>  <URL> (644)
http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
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Histone Methyltransferase

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Free Base

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1418308-27-6

>  <URL> (645)
http://www.selleckchem.com/products/ei1.html

$$$$
ML141.cdx
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M  END
>  <Mol_ID> (647)
2949

>  <Formula> (647)
C13H20Cl4N2O3

>  <MolWeight> (647)
394.1215

>  <Cat> (647)
S7612

>  <Name> (647)
PX-478 2HCl

>  <Synonyms> (647)
N/A

>  <Target> (647)
HIF

>  <Form> (647)
Dihydrochlorid

>  <CAS> (647)
685898-44-6

>  <URL> (647)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (648)
2950

>  <Formula> (648)
C22H22O8

>  <MolWeight> (648)
414.40528

>  <Cat> (648)
S7668

>  <Name> (648)
Picropodophyllin (PPP)

>  <Synonyms> (648)
AXL1717

>  <Target> (648)
IGF-1R

>  <Form> (648)
Free Base

>  <CAS> (648)
477-47-4

>  <URL> (648)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
YK-4-279.cdx
csChFnd80/07292009152D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (649)
2951

>  <Formula> (649)
C17H13Cl2NO4

>  <MolWeight> (649)
366.19542

>  <Cat> (649)
S7679

>  <Name> (649)
YK-4-279

>  <Synonyms> (649)
N/A

>  <Target> (649)
DNA/RNA Synthesis

>  <Form> (649)
Free Base

>  <CAS> (649)
1037184-44-3

>  <URL> (649)
http://www.selleckchem.com/products/yk-4-279.html

$$$$
SU 9516.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (650)
2954

>  <Formula> (650)
C13H11N3O2

>  <MolWeight> (650)
241.24534

>  <Cat> (650)
S7636

>  <Name> (650)
SU9516

>  <Synonyms> (650)
N/A

>  <Target> (650)
CDK

>  <Form> (650)
Free Base

>  <CAS> (650)
377090-84-1

>  <URL> (650)
http://www.selleckchem.com/products/su9516.html

$$$$
Piperlongumine.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (651)
2955

>  <Formula> (651)
C17H19NO5

>  <MolWeight> (651)
317.33646

>  <Cat> (651)
S7551

>  <Name> (651)
Piperlongumine

>  <Synonyms> (651)
PPLGM

>  <Target> (651)
ROS,CRM

>  <Form> (651)
Free Base

>  <CAS> (651)
20069-09-4

>  <URL> (651)
http://www.selleckchem.com/products/piperlongumine.html

$$$$
PND-1186 (VS-471).cdx
csChFnd80/07292009152D

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1061353-68-1

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http://www.selleckchem.com/products/pnd-1186-vs-4718.html

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HPOB.cdx
csChFnd80/07292009152D

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1429651-50-2

>  <URL> (653)
http://www.selleckchem.com/products/hpob.html

$$$$
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csChFnd80/07292009152D

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>  <Target> (654)
EGFR

>  <Form> (654)
Free Base

>  <CAS> (654)
1092364-38-9

>  <URL> (654)
http://www.selleckchem.com/products/poziotinib-hm781-36b.html

$$$$
4SC-202.cdx
csChFnd80/07292009152D

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910462-43-0

>  <URL> (655)
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csChFnd80/07292009152D

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 22  7  1  0  0  0  0
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 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (656)
2971

>  <Formula> (656)
C24H20N4O4S

>  <MolWeight> (656)
460.505

>  <Cat> (656)
S7685

>  <Name> (656)
SecinH3

>  <Synonyms> (656)
N/A

>  <Target> (656)
Others

>  <Form> (656)
Free Base

>  <CAS> (656)
853625-60-2

>  <URL> (656)
http://www.selleckchem.com/products/secinh3.html

$$$$
FTI 277 HCl.cdx
csChFnd80/07292009152D

 31 31  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (657)
2976

>  <Formula> (657)
C22H30ClN3O3S2

>  <MolWeight> (657)
484.0749

>  <Cat> (657)
S7465

>  <Name> (657)
FTI 277 HCl

>  <Synonyms> (657)
N/A

>  <Target> (657)
Transferase

>  <Form> (657)
hydrochloride salt

>  <CAS> (657)
180977-34-8

>  <URL> (657)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/07292009152D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 17  1  2  0  0  0  0
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M  END
>  <Mol_ID> (658)
2977

>  <Formula> (658)
C21H19ClN4O2

>  <MolWeight> (658)
394.85416

>  <Cat> (658)
S7171

>  <Name> (658)
GKT137831

>  <Synonyms> (658)
N/A

>  <Target> (658)
NADPH oxidase

>  <Form> (658)
Free Base

>  <CAS> (658)
1218942-37-0

>  <URL> (658)
http://www.selleckchem.com/products/gkt137831.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/07292009152D

 32 33  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (659)
2978

>  <Formula> (659)
C24H28Cl2N2O4

>  <MolWeight> (659)
479.39612

>  <Cat> (659)
S7720

>  <Name> (659)
SBE 13 HCl

>  <Synonyms> (659)
N/A

>  <Target> (659)
PLK

>  <Form> (659)
Hydrochloride

>  <CAS> (659)
1052532-15-6

>  <URL> (659)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Salirasib.cdx
csChFnd80/07292009152D

 25 25  0  0  0  0  0  0  0  0999 V2000
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Rho

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Free Base

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162520-00-5

>  <URL> (660)
http://www.selleckchem.com/products/salirasib.html

$$$$
Calpeptin.cdx
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Cysteine Protease

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Free Base

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117591-20-5

>  <URL> (661)
http://www.selleckchem.com/products/calpeptin.html

$$$$
BQU57.cdx
csChFnd80/07292009152D

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>  <Formula> (662)
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>  <Cat> (662)
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BQU57

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Rho

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Free Base

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1637739-82-2

>  <URL> (662)
http://www.selleckchem.com/products/bqu57.html

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/07292009152D

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Docetaxel Trihydrate

>  <Synonyms> (663)
RP56976 (NSC 628503) Trihydrate

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Microtubule Associated

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Trihydrate

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148408-66-6

>  <URL> (663)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/07292009152D

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5/2H2O
M  END
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3003

>  <Formula> (664)
C20H19N5Na2O6R

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471.3743

>  <Cat> (664)
S7785

>  <Name> (664)
Pemetrexed Disodium Hydrate

>  <Synonyms> (664)
LY-231514 Disodium Hydrate

>  <Target> (664)
DHFR

>  <Form> (664)
Disodium Hydrate

>  <CAS> (664)
357166-30-4

>  <URL> (664)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
LM-3573.cdx
csChFnd80/07292009152D

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3006

>  <Formula> (665)
C22H28ClN7O3S

>  <MolWeight> (665)
506.02082

>  <Cat> (665)
S7782

>  <Name> (665)
Dasatinib Monohydrate

>  <Synonyms> (665)
BMS-354825 Monohydrate

>  <Target> (665)
Src

>  <Form> (665)
Monohydrate

>  <CAS> (665)
863127-77-9

>  <URL> (665)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (666)
3007

>  <Formula> (666)
C22H27FN4O2

>  <MolWeight> (666)
398.4737832

>  <Cat> (666)
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>  <Name> (666)
Sunitinib

>  <Synonyms> (666)
SU11248

>  <Target> (666)
PDGFR

>  <Form> (666)
Free Base

>  <CAS> (666)
557795-19-4

>  <URL> (666)
http://www.selleckchem.com/products/sunitinib.html

$$$$
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csChFnd80/07292009152D

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>  <Mol_ID> (667)
3014

>  <Formula> (667)
C21H22Cl2FN5O

>  <MolWeight> (667)
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>  <Cat> (667)
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>  <Name> (667)
(S)-crizotinib

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MTH1

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Free Base

>  <CAS> (667)
1374356-45-2

>  <URL> (667)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
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A   89
?xCF3COOH?
M  CFW   7 BOND_GSTEREO 4
M  CFW  51 BOND_GSTEREO 4
M  END
>  <Mol_ID> (672)
3026

>  <Formula> (672)
C70H96N10O8R

>  <MolWeight> (672)
1205.57344

>  <Cat> (672)
S7597

>  <Name> (672)
BV-6

>  <Synonyms> (672)
N/A

>  <Target> (672)
IAP

>  <Form> (672)
Free Base

>  <CAS> (672)
1001600-56-1

>  <URL> (672)
http://www.selleckchem.com/products/bv-6.html

$$$$
Purvalanol A.cdx
csChFnd80/07292009152D

 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
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M  END
>  <Mol_ID> (673)
3032

>  <Formula> (673)
C19H25ClN6O

>  <MolWeight> (673)
388.8944

>  <Cat> (673)
S7793

>  <Name> (673)
Purvalanol A

>  <Synonyms> (673)
N/A

>  <Target> (673)
CDK

>  <Form> (673)
Free Base

>  <CAS> (673)
212844-53-6

>  <URL> (673)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
Anisomycin.cdx
csChFnd80/07292009152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (674)
3036

>  <Formula> (674)
C14H19NO4

>  <MolWeight> (674)
265.30496

>  <Cat> (674)
S7409

>  <Name> (674)
Anisomycin

>  <Synonyms> (674)
Flagecidin 

>  <Target> (674)
JNK

>  <Form> (674)
Free Base

>  <CAS> (674)
22862-76-6

>  <URL> (674)
http://www.selleckchem.com/products/anisomycin.html

$$$$
D 4476.cdx
csChFnd80/07292009152D

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D 4476

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N/A

>  <Target> (675)
Others

>  <Form> (675)
Free Base

>  <CAS> (675)
301836-43-1

>  <URL> (675)
http://www.selleckchem.com/products/d-4476.html

$$$$
AT7519 HCl.cdx
csChFnd80/07292009152D

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3046

>  <Formula> (676)
C16H18Cl3N5O2

>  <MolWeight> (676)
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>  <Cat> (676)
S7808

>  <Name> (676)
AT7519 HCl

>  <Synonyms> (676)
N/A

>  <Target> (676)
CDK

>  <Form> (676)
Hydrochloride

>  <CAS> (676)
902135-91-5

>  <URL> (676)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
Pyridostatin.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (677)
3049

>  <Formula> (677)
C33H33F3N8O7

>  <MolWeight> (677)
710.6597296

>  <Cat> (677)
S7444

>  <Name> (677)
Pyridostatin Trifluoroacetate Salt

>  <Synonyms> (677)
N/A

>  <Target> (677)
DNA/RNA Synthesis

>  <Form> (677)
trifluoroacetat

>  <CAS> (677)
1085412-37-8

>  <URL> (677)
http://www.selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

$$$$
BG45.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (678)
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C11H10N4O

>  <MolWeight> (678)
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BG45

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N/A

>  <Target> (678)
HDAC

>  <Form> (678)
Free Base

>  <CAS> (678)
926259-99-6

>  <URL> (678)
http://www.selleckchem.com/products/bg45.html

$$$$
PLX3397.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (679)
3054

>  <Formula> (679)
C20H15ClF3N5

>  <MolWeight> (679)
417.8148096

>  <Cat> (679)
S7818

>  <Name> (679)
Pexidartinib (PLX3397)

>  <Synonyms> (679)
N/A

>  <Target> (679)
CSF-1R

>  <Form> (679)
Free Base

>  <CAS> (679)
1029044-16-3

>  <URL> (679)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (680)
3055

>  <Formula> (680)
C21H21F3IN3O2

>  <MolWeight> (680)
531.3100196

>  <Cat> (680)
S8041

>  <Name> (680)
Cobimetinib (GDC-0973, RG7420)

>  <Synonyms> (680)
XL518

>  <Target> (680)
MEK

>  <Form> (680)
Free Base

>  <CAS> (680)
934660-93-2

>  <URL> (680)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/07292009152D

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>  <Mol_ID> (681)
3063

>  <Formula> (681)
C29H41F3N8O9

>  <MolWeight> (681)
702.6792496

>  <Cat> (681)
S7077

>  <Name> (681)
Cilengitide trifluoroacetate

>  <Synonyms> (681)
EMD 121974, NSC 707544

>  <Target> (681)
Integrin

>  <Form> (681)
Trifluoroacetat

>  <CAS> (681)
188968-51-6

>  <URL> (681)
http://www.selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

$$$$

csChFnd80/07292009152D

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3078

>  <Formula> (686)
C26H20ClN3O5

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S7898

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GSK621

>  <Synonyms> (686)
N/A

>  <Target> (686)
AMPK

>  <Form> (686)
Free Base

>  <CAS> (686)
1346607-05-3

>  <URL> (686)
http://www.selleckchem.com/products/gsk621.html

$$$$
ORY-1001.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (687)
3086

>  <Formula> (687)
C15H24Cl2N2

>  <MolWeight> (687)
303.27046

>  <Cat> (687)
S7795

>  <Name> (687)
ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (687)
N/A

>  <Target> (687)
Histone Demethylase

>  <Form> (687)
Dihydrochloride

>  <CAS> (687)
1431326-61-2

>  <URL> (687)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
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csChFnd80/07292009152D

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3087

>  <Formula> (688)
C19H22ClN5O

>  <MolWeight> (688)
371.86388

>  <Cat> (688)
S8117

>  <Name> (688)
GMX1778 (CHS828)

>  <Synonyms> (688)
N/A

>  <Target> (688)
NAMPT

>  <Form> (688)
Free Base

>  <CAS> (688)
200484-11-3

>  <URL> (688)
http://www.selleckchem.com/products/gmx1778-chs828.html

$$$$
EPI-001.cdx
csChFnd80/07292009152D

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3091

>  <Formula> (689)
C21H27ClO5

>  <MolWeight> (689)
394.88908

>  <Cat> (689)
S7955

>  <Name> (689)
EPI-001

>  <Synonyms> (689)
N/A

>  <Target> (689)
Androgen Receptor

>  <Form> (689)
Free Base

>  <CAS> (689)
227947-06-0

>  <URL> (689)
http://www.selleckchem.com/products/epi-001.html

$$$$
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csChFnd80/07292009152D

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18451

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431898-65-6

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1419949-20-4

>  <URL> (692)
http://www.selleckchem.com/products/nvp-tnks656.html

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926037-48-1

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  3 43  1  0  0  0  0
M  END
>  <Mol_ID> (695)
3117

>  <Formula> (695)
C32H46O8

>  <MolWeight> (695)
558.70284

>  <Cat> (695)
S8165

>  <Name> (695)
Cucurbitacin B

>  <Synonyms> (695)
N/A

>  <Target> (695)
Microtubule Associated

>  <Form> (695)
Free Base

>  <CAS> (695)
6199-67-3

>  <URL> (695)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/07292009152D

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 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
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (696)
3118

>  <Formula> (696)
C21H28FN3O7

>  <MolWeight> (696)
453.4613232

>  <Cat> (696)
S8102

>  <Name> (696)
Z-VAD(OH)-FMK

>  <Synonyms> (696)
N/A

>  <Target> (696)
Caspase

>  <Form> (696)
Free Base

>  <CAS> (696)
161401-82-7

>  <URL> (696)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Q-VD-OPh.cdx
csChFnd80/07292009152D

 37 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (697)
3126

>  <Formula> (697)
C26H25F2N3O6

>  <MolWeight> (697)
513.4900064

>  <Cat> (697)
S7311

>  <Name> (697)
Q-VD-Oph

>  <Synonyms> (697)
N/A

>  <Target> (697)
Caspase

>  <Form> (697)
Free Base

>  <CAS> (697)
1135695-98-5

>  <URL> (697)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/07292009152D

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STAT

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Free Base

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111540-00-2

>  <URL> (698)
http://www.selleckchem.com/products/sta-21.html

$$$$
CC-223.cdx
csChFnd80/07292009152D

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CC-223

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mTOR

>  <Form> (699)
Free Base

>  <CAS> (699)
1228013-30-6

>  <URL> (699)
http://www.selleckchem.com/products/cc-223.html

$$$$
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csChFnd80/07292009152D

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>  <Formula> (700)
C29H33NO5

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>  <Cat> (700)
S7911

>  <Name> (700)
PD-1/PD-L1 inhibitor 1

>  <Synonyms> (700)
N/A

>  <Target> (700)
PD-1/PD-L1

>  <Form> (700)
Free Base

>  <CAS> (700)
1675201-83-8

>  <URL> (700)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
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S6 Kinase

>  <Form> (701)
Free Base

>  <CAS> (701)
1627710-50-2

>  <URL> (701)
http://www.selleckchem.com/products/ljh685.html

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3148

>  <Formula> (702)
C38H40N10

>  <MolWeight> (702)
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NSC348884

>  <Synonyms> (702)
N/A

>  <Target> (702)
p53

>  <Form> (702)
Free Base

>  <CAS> (702)
81624-55-7

>  <URL> (702)
http://www.selleckchem.com/products/nsc348884.html

$$$$
HLCL-61.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (703)
3160

>  <Formula> (703)
C23H25ClN2O

>  <MolWeight> (703)
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>  <Cat> (703)
S8209

>  <Name> (703)
HLCL-61 hydrochloride

>  <Synonyms> (703)
HLCL61

>  <Target> (703)
Histone Methyltransferase

>  <Form> (703)
Hydrochloride

>  <CAS> (703)
1158279-20-9

>  <URL> (703)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
RSL3.cdx
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>  <Mol_ID> (704)
3164

>  <Formula> (704)
C23H21ClN2O5

>  <MolWeight> (704)
440.87624

>  <Cat> (704)
S8155

>  <Name> (704)
RSL3

>  <Synonyms> (704)
N/A

>  <Target> (704)
Ferroptosis

>  <Form> (704)
Free Base

>  <CAS> (704)
1219810-16-8

>  <URL> (704)
http://www.selleckchem.com/products/rsl3.html

$$$$
PD0166285.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (705)
3167

>  <Formula> (705)
C26H27Cl2N5O2

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>  <Name> (705)
PD0166285

>  <Synonyms> (705)
N/A

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Wee1

>  <Form> (705)
Free Base

>  <CAS> (705)
185039-89-8

>  <URL> (705)
http://www.selleckchem.com/products/pd0166285.html

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Immunology & Inflammation

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>  <URL> (708)
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Casein Kinase

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186611-52-9

>  <URL> (709)
http://www.selleckchem.com/products/ic261.html

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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (711)
3198

>  <Formula> (711)
C21H19N3O4

>  <MolWeight> (711)
377.39326

>  <Cat> (711)
S8169

>  <Name> (711)
GSK481

>  <Synonyms> (711)
N/A

>  <Target> (711)
TNF-alpha

>  <Form> (711)
Free Base

>  <CAS> (711)
1622849-58-4

>  <URL> (711)
http://www.selleckchem.com/products/gsk481.html

$$$$
Tyloxapol.cdx
csChFnd80/07292009152D

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A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (712)
3202

>  <Formula> (712)
C51H80O6R5

>  <MolWeight> (712)
789.1773

>  <Cat> (712)
S4578

>  <Name> (712)
Tyloxapol

>  <Synonyms> (712)
Triton WR1339

>  <Target> (712)
Others

>  <Form> (712)
Free Base

>  <CAS> (712)
25301-02-4

>  <URL> (712)
http://www.selleckchem.com/products/tyloxapol.html

$$$$
NQDI-1.cdx
csChFnd80/07292009152D

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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (713)
3213

>  <Formula> (713)
C19H13NO4

>  <MolWeight> (713)
319.31082

>  <Cat> (713)
S8289

>  <Name> (713)
NQDI-1

>  <Synonyms> (713)
N/A

>  <Target> (713)
Caspase

>  <Form> (713)
Free Base

>  <CAS> (713)
175026-96-7

>  <URL> (713)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
Kobe0065.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (714)
3219

>  <Formula> (714)
C15H11ClF3N5O4S

>  <MolWeight> (714)
449.7921496

>  <Cat> (714)
S8303

>  <Name> (714)
Kobe0065

>  <Synonyms> (714)
N/A

>  <Target> (714)
Rho

>  <Form> (714)
Free Base

>  <CAS> (714)
436133-68-5

>  <URL> (714)
http://www.selleckchem.com/products/kobe0065.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (715)
3220

>  <Formula> (715)
C27H34ClNO2S

>  <MolWeight> (715)
472.08236

>  <Cat> (715)
S8236

>  <Name> (715)
MK-886 (L-663,536)

>  <Synonyms> (715)
L-663536

>  <Target> (715)
Lipoxygenase

>  <Form> (715)
Free Base

>  <CAS> (715)
118414-82-7

>  <URL> (715)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/07292009152D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (716)
3229

>  <Formula> (716)
C22H30N6O4S

>  <MolWeight> (716)
474.5764

>  <Cat> (716)
S4684

>  <Name> (716)
Sildenafil

>  <Synonyms> (716)
Revatio, UK-92480, Viagra

>  <Target> (716)
PDE

>  <Form> (716)
Free Base

>  <CAS> (716)
139755-83-2

>  <URL> (716)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/07292009152D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (717)
3234

>  <Formula> (717)
C29H50O2

>  <MolWeight> (717)
430.7061

>  <Cat> (717)
S4686

>  <Name> (717)
Vitamin E

>  <Synonyms> (717)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (717)
COX,VEGFR

>  <Form> (717)
Free Base

>  <CAS> (717)
21590

>  <URL> (717)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/07292009152D

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   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (718)
3237

>  <Formula> (718)
C26H27F4N3O7

>  <MolWeight> (718)
569.5020928

>  <Cat> (718)
S7775

>  <Name> (718)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (718)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (718)
Caspase

>  <Form> (718)
Free Base

>  <CAS> (718)
254750-02-2

>  <URL> (718)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/07292009152D

 19 21  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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    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (719)
3239

>  <Formula> (719)
C15H10O4

>  <MolWeight> (719)
254.2375

>  <Cat> (719)
S8319

>  <Name> (719)
7,8-Dihydroxyflavone

>  <Synonyms> (719)
7,8-DHF

>  <Target> (719)
Trk receptor

>  <Form> (719)
Free Base

>  <CAS> (719)
38183-03-8

>  <URL> (719)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/07292009152D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (720)
3240

>  <Formula> (720)
C26H28N4O4S

>  <MolWeight> (720)
492.58992

>  <Cat> (720)
S7625

>  <Name> (720)
MK-4827(Niraparib) tosylate

>  <Synonyms> (720)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (720)
PARP

>  <Form> (720)
4-?methylbenzen

>  <CAS> (720)
1038915-73-9

>  <URL> (720)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
Fatostatin.cdx
csChFnd80/07292009152D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.7171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    5.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    6.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522    8.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3407    7.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    8.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (721)
3246

>  <Formula> (721)
C18H19BrN2S

>  <MolWeight> (721)
375.32586

>  <Cat> (721)
S8284

>  <Name> (721)
Fatostatin

>  <Synonyms> (721)
Fatostatin A

>  <Target> (721)
Others

>  <Form> (721)
hydrobromide

>  <CAS> (721)
298197-04-3

>  <URL> (721)
http://www.selleckchem.com/products/fatostatin.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/07292009152D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0995    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3119    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9049    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5734    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (722)
3247

>  <Formula> (722)
C24H24FN7O

>  <MolWeight> (722)
445.4920632

>  <Cat> (722)
S8292

>  <Name> (722)
Selonsertib (GS-4997)

>  <Synonyms> (722)
N/A

>  <Target> (722)
Caspase

>  <Form> (722)
Free Base

>  <CAS> (722)
1448428-04-3

>  <URL> (722)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (723)
3248

>  <Formula> (723)
C10H12O2

>  <MolWeight> (723)
164.20108

>  <Cat> (723)
S4706

>  <Name> (723)
Eugenol

>  <Synonyms> (723)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (723)
Others

>  <Form> (723)
Free Base

>  <CAS> (723)
97-53-0

>  <URL> (723)
http://www.selleckchem.com/products/eugenol.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (724)
3250

>  <Formula> (724)
C23H22N4O3S2

>  <MolWeight> (724)
466.57578

>  <Cat> (724)
S8299

>  <Name> (724)
HA15

>  <Synonyms> (724)
N/A

>  <Target> (724)
Others

>  <Form> (724)
Free Base

>  <CAS> (724)
1609402-14-3

>  <URL> (724)
http://www.selleckchem.com/products/ha15.html

$$$$
Epoxomicin.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (725)
3251

>  <Formula> (725)
C28H50N4O7

>  <MolWeight> (725)
554.7192

>  <Cat> (725)
S7038

>  <Name> (725)
Epoxomicin (BU-4061T)

>  <Synonyms> (725)
N/A

>  <Target> (725)
Proteasome

>  <Form> (725)
Free Base

>  <CAS> (725)
134381-21-8

>  <URL> (725)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$
PRIMA-1.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (726)
3255

>  <Formula> (726)
C9H15NO3

>  <MolWeight> (726)
185.2203

>  <Cat> (726)
S7723

>  <Name> (726)
PRIMA-1

>  <Synonyms> (726)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (726)
p53

>  <Form> (726)
Free Base

>  <CAS> (726)
5608-24-2

>  <URL> (726)
http://www.selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/07292009152D

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    8.7152    0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5852    2.5053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 13  8  2  0  0  0  0
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 17  9  1  0  0  0  0
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 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 17  1  0  0  0  0
 12 26  1  0  0  0  0
 15 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
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 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (727)
3257

>  <Formula> (727)
C28H29ClN4O3

>  <MolWeight> (727)
505.00786

>  <Cat> (727)
S7663

>  <Name> (727)
LY333531 HCl

>  <Synonyms> (727)
Ruboxistaurin

>  <Target> (727)
PKC

>  <Form> (727)
hydrochloride

>  <CAS> (727)
169939-93-9

>  <URL> (727)
http://www.selleckchem.com/products/ly333531.html

$$$$
MK-4101.cdx
csChFnd80/07292009152D

 35 40  0  0  0  0  0  0  0  0999 V2000
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   13.1929    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8012    3.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2881    4.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8929    9.4474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0562    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9865    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  1  2  0  0  0  0
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  1  8  1  0  0  0  0
  6  9  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  6  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
  8 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  8  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 30  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (728)
3262

>  <Formula> (728)
C24H24F5N5O

>  <MolWeight> (728)
493.472276

>  <Cat> (728)
S8200

>  <Name> (728)
MK-4101

>  <Synonyms> (728)
N/A

>  <Target> (728)
Hedgehog/Smoothened

>  <Form> (728)
Free Base

>  <CAS> (728)
935273-79-3

>  <URL> (728)
http://www.selleckchem.com/products/mk-4101.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/07292009152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (729)
3265

>  <Formula> (729)
C5H8NNaO4

>  <MolWeight> (729)
169.11109

>  <Cat> (729)
S4721

>  <Name> (729)
L-Glutamic acid monosodium salt

>  <Synonyms> (729)
Monosodium glutamate|MSG

>  <Target> (729)
Others

>  <Form> (729)
sodium salt

>  <CAS> (729)
142-47-2

>  <URL> (729)
http://www.selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/07292009152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (730)
3266

>  <Formula> (730)
C8H12O4

>  <MolWeight> (730)
172.17848

>  <Cat> (730)
S4712

>  <Name> (730)
Diethylmaleate

>  <Target> (730)
Others

>  <Form> (730)
Free Base

>  <CAS> (730)
141-05-9

>  <URL> (730)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
Shikonin.cdx
csChFnd80/07292009152D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 10  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (731)
3270

>  <Formula> (731)
C16H16O5

>  <MolWeight> (731)
288.29524

>  <Cat> (731)
S8279

>  <Name> (731)
Shikonin

>  <Synonyms> (731)
N/A

>  <Target> (731)
Others

>  <Form> (731)
Free Base

>  <CAS> (731)
517-89-5

>  <URL> (731)
http://www.selleckchem.com/products/shikonin.html

$$$$
GS-9620.cdx
csChFnd80/07292009152D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (732)
3271

>  <Formula> (732)
C22H30N6O2

>  <MolWeight> (732)
410.5126

>  <Cat> (732)
S7221

>  <Name> (732)
GS-9620

>  <Synonyms> (732)
N/A

>  <Target> (732)
Others

>  <Form> (732)
Free Base

>  <CAS> (732)
1228585-88-3

>  <URL> (732)
http://www.selleckchem.com/products/gs-9620.html

$$$$
BAY-61-3606.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (733)
3275

>  <Formula> (733)
C20H20Cl2N6O3

>  <MolWeight> (733)
463.3172

>  <Cat> (733)
S7006

>  <Name> (733)
BAY-61-3606

>  <Synonyms> (733)
N/A

>  <Target> (733)
Syk

>  <Form> (733)
dihydrochloride

>  <CAS> (733)
648903-57-5

>  <URL> (733)
http://www.selleckchem.com/products/bay-61-3606.html

$$$$
RK-33.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (734)
3276

>  <Formula> (734)
C23H20N6O3

>  <MolWeight> (734)
428.4433

>  <Cat> (734)
S8246

>  <Name> (734)
RK-33

>  <Synonyms> (734)
N/A

>  <Target> (734)
DNA/RNA Synthesis

>  <Form> (734)
Free Base

>  <CAS> (734)
1070773-09-9

>  <URL> (734)
http://www.selleckchem.com/products/rk-33.html

$$$$
LOXO-101.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (735)
3278

>  <Formula> (735)
C21H24F2N6O6S

>  <MolWeight> (735)
526.5136664

>  <Cat> (735)
S7960

>  <Name> (735)
LOXO-101(sulfate)

>  <Synonyms> (735)
N/A

>  <Target> (735)
Trk receptor

>  <Form> (735)
sulfate

>  <CAS> (735)
1223405-08-0

>  <URL> (735)
http://www.selleckchem.com/products/loxo-101.html

$$$$
RHPS4.cdx
csChFnd80/07292009152D

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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  1 22  1  0  0  0  0
 19 23  1  0  0  0  0
  7 24  1  0  0  0  0
 17 25  1  0  0  0  0
 12 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (736)
3280

>  <Formula> (736)
C23H20F2N2O4S

>  <MolWeight> (736)
458.4777064

>  <Cat> (736)
S8118

>  <Name> (736)
RHPS 4 methosulfate

>  <Synonyms> (736)
NSC714187

>  <Target> (736)
Telomerase

>  <Form> (736)
methyl sulfate

>  <CAS> (736)
390362-78-4

>  <URL> (736)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/07292009152D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (737)
3291

>  <Formula> (737)
C18H34O2

>  <MolWeight> (737)
282.46136

>  <Cat> (737)
S4707

>  <Name> (737)
Oleic Acid

>  <Synonyms> (737)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (737)
Others

>  <Form> (737)
Free Base

>  <CAS> (737)
112-80-1

>  <URL> (737)
http://www.selleckchem.com/products/oleic-acid.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/07292009152D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.2138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (738)
3294

>  <Formula> (738)
C18H20ClN5O4S

>  <MolWeight> (738)
437.9005

>  <Cat> (738)
S7518

>  <Name> (738)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (738)
N/A

>  <Target> (738)
Topoisomerase

>  <Form> (738)
hydrochloride

>  <CAS> (738)
175519-16-1

>  <URL> (738)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/07292009152D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (739)
3295

>  <Formula> (739)
C22H15F3N4O2

>  <MolWeight> (739)
424.3753096

>  <Cat> (739)
S8189

>  <Name> (739)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (739)
N/A

>  <Target> (739)
VEGFR

>  <Form> (739)
Free Base

>  <CAS> (739)
861875-60-7

>  <URL> (739)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
GGTI 298.cdx
csChFnd80/07292009152D

 41 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    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
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442    1.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9608    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9608    3.6694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442    2.9719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3857    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    0.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
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  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 20 13  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  1  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
  9 15  2  0  0  0  0
 12 17  1  0  0  0  0
 19 22  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (740)
3298

>  <Formula> (740)
C29H34F3N3O5S

>  <MolWeight> (740)
593.6575696

>  <Cat> (740)
S7466

>  <Name> (740)
GGTI 298 TFA salt

>  <Synonyms> (740)
N/A

>  <Target> (740)
Transferase

>  <Form> (740)
trifluoroacetat

>  <CAS> (740)
1217457-86-7

>  <URL> (740)
http://www.selleckchem.com/products/ggti-298.html

$$$$
Alantolactone.cdx
csChFnd80/07292009152D

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3300

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C15H20O2

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S8318

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Alantolactone

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helenin, helenine, Eupatal

>  <Target> (741)
Others

>  <Form> (741)
Free Base

>  <CAS> (741)
546-43-0

>  <URL> (741)
http://www.selleckchem.com/products/alantolactone.html

$$$$
BDA-366.cdx
csChFnd80/07292009152D

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3305

>  <Formula> (742)
C24H29N3O4

>  <MolWeight> (742)
423.50476

>  <Cat> (742)
S7849

>  <Name> (742)
BDA-366

>  <Synonyms> (742)
N/A

>  <Target> (742)
Bcl-2

>  <Form> (742)
Free Base

>  <CAS> (742)
1909226-00-1

>  <URL> (742)
http://www.selleckchem.com/products/bda-366.html

$$$$
untitled.cdx
csChFnd80/07292009152D

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3306

>  <Formula> (743)
C38H47ClN4O4

>  <MolWeight> (743)
659.25718

>  <Cat> (743)
S7875

>  <Name> (743)
NVP-CGM097

>  <Synonyms> (743)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (743)
E3 Ligase

>  <Form> (743)
Free Base

>  <CAS> (743)
1313363-54-0

>  <URL> (743)
http://www.selleckchem.com/products/nvp-cgm097.html

$$$$
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Histone Methyltransferase

>  <Form> (744)
Free Base

>  <CAS> (744)
1621862-70-1

>  <URL> (744)
http://www.selleckchem.com/products/cpi-1205.html

$$$$
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csChFnd80/07292009152D

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3313

>  <Formula> (745)
C16H14BrNO5S

>  <MolWeight> (745)
412.25506

>  <Cat> (745)
S8228

>  <Name> (745)
NT157

>  <Synonyms> (745)
N/A

>  <Target> (745)
IGF-1R

>  <Form> (745)
Free Base

>  <CAS> (745)
1384426-12-3

>  <URL> (745)
http://www.selleckchem.com/products/nt157.html

$$$$

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3314

>  <Formula> (746)
C20H25N3O2

>  <MolWeight> (746)
339.4314

>  <Cat> (746)
S1073

>  <Name> (746)
BML210/CAY10433

>  <Synonyms> (746)
N/A

>  <Target> (746)
HDAC

>  <Form> (746)
Free Base

>  <CAS> (746)
537034-17-6

>  <URL> (746)
http://www.selleck.cn/products/bml210-cay10433.html

$$$$
MX69.cdx
csChFnd80/07292009152D

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3325

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C27H26N2O4S

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474.57134

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MX69

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N/A

>  <Target> (747)
Mdm2

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Free Base

>  <CAS> (747)
1005264-47-0

>  <URL> (747)
http://www.selleckchem.com/products/mx69.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/07292009152D

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>  <Mol_ID> (748)
3330

>  <Formula> (748)
C15H18ClNaO4

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320.74379

>  <Cat> (748)
S8244

>  <Name> (748)
Etomoxir (Na salt)

>  <Synonyms> (748)
N/A

>  <Target> (748)
Transferase

>  <Form> (748)
sodium salt

>  <CAS> (748)
828934-41-4

>  <URL> (748)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
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csChFnd80/07292009152D

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>  <Mol_ID> (749)
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JNJ-42756493 (Erdafitinib)

>  <Synonyms> (749)
N/A

>  <Target> (749)
FGFR

>  <Form> (749)
Free Base

>  <CAS> (749)
1346242-81-6

>  <URL> (749)
http://www.selleckchem.com/products/jnj-42756493-erdafitinib.html

$$$$
Apoptozole.cdx
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>  <Formula> (750)
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>  <Cat> (750)
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>  <Name> (750)
Apoptozole

>  <Synonyms> (750)
Apoptosis Activator VII

>  <Target> (750)
HSP

>  <Form> (750)
Free Base

>  <CAS> (750)
1054543-47-3

>  <URL> (750)
http://www.selleckchem.com/products/apoptozole.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/07292009152D

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>  <Mol_ID> (751)
3340

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APR-246 (PRIMA-1MET)

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>  <Target> (751)
p53

>  <Form> (751)
Free Base

>  <CAS> (751)
5291-32-7

>  <URL> (751)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
CeMMEC1.cdx
csChFnd80/07292009152D

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>  <Formula> (752)
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CeMMEC1 HCl

>  <Synonyms> (752)
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>  <Target> (752)
DNA/RNA Synthesis

>  <Form> (752)
hydrochloride

>  <CAS> (752)
440662-09-9(free base)

>  <URL> (752)
http://www.selleckchem.com/products/cemmec1.html

$$$$
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1001908-89-9

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Free Base

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329689-23-8

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

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LY3039478.cdx
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1421438-81-4

>  <URL> (755)
http://www.selleckchem.com/products/ly3039478.html

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S4741 Danshensu.cdx
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76822-21-4

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Capsazepine.cdx
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138977-28-3

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

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M  END
>  <Mol_ID> (758)
3359

>  <Formula> (758)
C20H19FN4O2S

>  <MolWeight> (758)
398.4538632

>  <Cat> (758)
S8261

>  <Name> (758)
GSK583

>  <Synonyms> (758)
N/A

>  <Target> (758)
NF-¦ÊB

>  <Form> (758)
Free Base

>  <CAS> (758)
1346547-00-9

>  <URL> (758)
http://www.selleckchem.com/products/gsk583.html

$$$$
KRIBB11.cdx
csChFnd80/07292009152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.8157    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  9  1  0  0  0  0
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M  END
>  <Mol_ID> (759)
3365

>  <Formula> (759)
C13H12N6O2

>  <MolWeight> (759)
284.27338

>  <Cat> (759)
S8402

>  <Name> (759)
KRIBB11

>  <Synonyms> (759)
N/A

>  <Target> (759)
HSP (e.g. HSP90)

>  <Form> (759)
Free Base

>  <CAS> (759)
342639-96-7

>  <URL> (759)
http://www.selleckchem.com/products/kribb11.html

$$$$
Importazole.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (760)
3369

>  <Formula> (760)
C20H22N4

>  <MolWeight> (760)
318.41548

>  <Cat> (760)
S8446

>  <Name> (760)
Importazole

>  <Synonyms> (760)
N/A

>  <Target> (760)
Others

>  <Form> (760)
Free Base

>  <CAS> (760)
662163-81-7

>  <URL> (760)
http://www.selleckchem.com/products/importazole.html

$$$$
RRx-001.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (761)
3371

>  <Formula> (761)
C5H6BrN3O5

>  <MolWeight> (761)
268.02224

>  <Cat> (761)
S8405

>  <Name> (761)
RRx-001

>  <Synonyms> (761)
N/A

>  <Target> (761)
Dehydrogenase

>  <Form> (761)
Free Base

>  <CAS> (761)
925206-65-1

>  <URL> (761)
http://www.selleckchem.com/products/rrx-001.html

$$$$
PNU-74654.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (762)
3372

>  <Formula> (762)
C19H16N2O3

>  <MolWeight> (762)
320.34194

>  <Cat> (762)
S8429

>  <Name> (762)
PNU-74654

>  <Synonyms> (762)
N/A

>  <Target> (762)
Wnt/beta-catenin

>  <Form> (762)
Free Base

>  <CAS> (762)
113906-27-7

>  <URL> (762)
http://www.selleckchem.com/products/pnu-74654.html

$$$$
LY2857785.cdx
csChFnd80/07292009152D

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http://www.selleckchem.com/products/ly2857785.html

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Free Base

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300817-68-9

>  <URL> (764)
http://www.selleckchem.com/products/bh3i-1.html

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JTE-013

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N/A

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S1P Receptor

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Free Base

>  <CAS> (765)
383150-41-2

>  <URL> (765)
http://www.selleckchem.com/products/jte-013.html

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CC-122.cdx
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Avadomide(CC-122)

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N/A

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E3 Ligase

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>  <CAS> (766)
1015474-32-4

>  <URL> (766)
http://www.selleckchem.com/products/cc-122.html

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hydrochloride

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1439901-97-9

>  <URL> (767)
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>  <Mol_ID> (768)
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Salermide

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N/A

>  <Target> (768)
Sirtuin

>  <Form> (768)
Free Base

>  <CAS> (768)
1105698-15-4

>  <URL> (768)
http://www.selleckchem.com/products/salermide.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/07292009152D

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>  <Mol_ID> (769)
3393

>  <Formula> (769)
C22H19F2N3O4S

>  <MolWeight> (769)
459.4657664

>  <Cat> (769)
S8400

>  <Name> (769)
ABBV-075 (Mivebresib)

>  <Synonyms> (769)
N/A

>  <Target> (769)
Epigenetic Reader Domain

>  <Form> (769)
Free Base

>  <CAS> (769)
1445993-26-9

>  <URL> (769)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Bioymifi.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (770)
3399

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C22H12BrN3O4S

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494.31738

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S7942

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Bioymifi

>  <Synonyms> (770)
N/A

>  <Target> (770)
TNF-alpha

>  <Form> (770)
Free Base

>  <CAS> (770)
1420071-30-2

>  <URL> (770)
http://www.selleckchem.com/products/bioymifi.html

$$$$
B02.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (771)
3403

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B02

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N/A

>  <Target> (771)
DNA/RNA Synthesis

>  <Form> (771)
Free Base

>  <CAS> (771)
1290541-46-6

>  <URL> (771)
http://www.selleckchem.com/products/b02.html

$$$$
OTS964.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (772)
3404

>  <Formula> (772)
C23H26Cl2N2O2S

>  <MolWeight> (772)
465.43574

>  <Cat> (772)
S7648

>  <Name> (772)
OTS964

>  <Synonyms> (772)
N/A

>  <Target> (772)
Others

>  <Form> (772)
dihydrochloride

>  <CAS> (772)
1338545-07-5(HCl salt)

>  <URL> (772)
http://www.selleckchem.com/products/ots964.html

$$$$
10074-G5.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (773)
3407

>  <Formula> (773)
C18H12N4O3

>  <MolWeight> (773)
332.31288

>  <Cat> (773)
S8426

>  <Name> (773)
10074-G5

>  <Synonyms> (773)
N/A

>  <Target> (773)
c-Myc

>  <Form> (773)
Free Base

>  <CAS> (773)
413611-93-5

>  <URL> (773)
http://www.selleckchem.com/products/10074-g5.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (774)
3411

>  <Formula> (774)
C24H27NO5S

>  <MolWeight> (774)
441.53988

>  <Cat> (774)
S8432

>  <Name> (774)
Troglitazone (CS-045)

>  <Synonyms> (774)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (774)
PPAR

>  <Form> (774)
Free Base

>  <CAS> (774)
97322-87-7

>  <URL> (774)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK2256098.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (775)
3414

>  <Formula> (775)
C20H23ClN6O2

>  <MolWeight> (775)
414.88862

>  <Cat> (775)
S8523

>  <Name> (775)
GSK2256098

>  <Synonyms> (775)
GTPL7939

>  <Target> (775)
FAK

>  <Form> (775)
Free Base

>  <CAS> (775)
1224887-10-8

>  <URL> (775)
http://www.selleckchem.com/products/gsk2256098.html

$$$$
Cl-amidine.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (776)
3421

>  <Formula> (776)
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>  <MolWeight> (776)
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>  <Cat> (776)
S8141

>  <Name> (776)
Cl-amidine

>  <Synonyms> (776)
N/A

>  <Target> (776)
Immunology & Inflammation related

>  <Form> (776)
trifluoroacetate

>  <CAS> (776)
1043444-18-3

>  <URL> (776)
http://www.selleckchem.com/products/cl-amidine.html

$$$$
KPT-8602.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (777)
3426

>  <Formula> (777)
C17H10F6N6O

>  <MolWeight> (777)
428.2913192

>  <Cat> (777)
S8397

>  <Name> (777)
KPT-8602

>  <Synonyms> (777)
Eltanexor

>  <Target> (777)
XPO1

>  <Form> (777)
free base

>  <CAS> (777)
1642300-52-4

>  <URL> (777)
http://www.selleckchem.com/products/kpt-8602.html

$$$$
TAS-102.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (778)
3427

>  <Formula> (778)
C29H34Cl2F6N8O12

>  <MolWeight> (778)
871.5230792

>  <Cat> (778)
S8539

>  <Name> (778)
TAS-102

>  <Synonyms> (778)
N/A

>  <Target> (778)
others

>  <Form> (778)
hydrochloride

>  <CAS> (778)
733030-01-8

>  <URL> (778)
http://www.selleckchem.com/products/tas-102.html

$$$$
ARS-853.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (779)
3428

>  <Formula> (779)
C22H29ClN4O3

>  <MolWeight> (779)
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>  <Cat> (779)
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>  <Name> (779)
ARS-853 (ARS853)

>  <Synonyms> (779)
N/A

>  <Target> (779)
K-Ras(G12C)

>  <Form> (779)
free base

>  <CAS> (779)
1629268-00-3

>  <URL> (779)
http://www.selleckchem.com/products/ars-853.html

$$$$
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csChFnd80/07292009152D

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>  <Mol_ID> (780)
3429

>  <Formula> (780)
C58H78N8O8

>  <MolWeight> (780)
1015.28872

>  <Cat> (780)
S7362

>  <Name> (780)
AZD5582

>  <Synonyms> (780)
N/A

>  <Target> (780)
cIAP, XIAP,  cIAP2

>  <Form> (780)
free base

>  <CAS> (780)
1258392-53-8

>  <URL> (780)
http://www.selleckchem.com/products/azd5582.html

$$$$
CRT0066101.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (781)
3430

>  <Formula> (781)
C18H24Cl2N6O

>  <MolWeight> (781)
411.32876

>  <Cat> (781)
S8366

>  <Name> (781)
CRT0066101

>  <Synonyms> (781)
N/A

>  <Target> (781)
PKD1,PKD3,PKD2

>  <Form> (781)
dihydrochloride 

>  <CAS> (781)
1883545-60-5

>  <URL> (781)
http://www.selleckchem.com/products/crt0066101.html

$$$$
Ac-DEVD-CHO.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (782)
3432

>  <Formula> (782)
C20H30N4O11

>  <MolWeight> (782)
502.4724

>  <Cat> (782)
S7901

>  <Name> (782)
Ac-DEVD-CHO

>  <Synonyms> (782)
Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

>  <Target> (782)
Caspase

>  <Form> (782)
free base

>  <CAS> (782)
169332-60-9

>  <URL> (782)
http://www.selleckchem.com/products/ac-devd-cho.html

$$$$
AD80.cdx
csChFnd80/07292009152D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 19 11  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 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
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (783)
3435

>  <Formula> (783)
C22H19F4N7O

>  <MolWeight> (783)
473.4261728

>  <Cat> (783)
S8518

>  <Name> (783)
AD80

>  <Synonyms> (783)
N/A

>  <Target> (783)
Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

>  <Form> (783)
free base

>  <CAS> (783)
1384071-99-1

>  <URL> (783)
http://www.selleckchem.com/products/ad80.html

$$$$
AUNP-12.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (784)
3437

>  <Formula> (784)
C142H226N40O48

>  <MolWeight> (784)
3261.55304

>  <Cat> (784)
S8549

>  <Name> (784)
AUNP-12

>  <Synonyms> (784)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (784)
PD-1

>  <CAS> (784)
1353563-85-5

>  <URL> (784)
http://www.selleckchem.com/products/aunp-12.html

$$$$
3BDO.cdx
csChFnd80/07292009152D

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free base

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890405-51-3

>  <URL> (785)
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GSK2982772

>  <Synonyms> (786)
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>  <Target> (786)
human RIP1

>  <Form> (786)
free base

>  <CAS> (786)
1622848-92-3

>  <URL> (786)
http://www.selleckchem.com/products/gsk2982772.html

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csChFnd80/07292009152D

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TAK-659

>  <Synonyms> (787)
N/A

>  <Target> (787)
Syk,FLT3,ZAP-70,JAK3,VEGFR2

>  <Form> (787)
hydrochloride 

>  <CAS> (787)
1952251-28-3

>  <URL> (787)
http://www.selleckchem.com/products/tak-659.html

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free base

>  <CAS> (788)
1227962-62-0

>  <URL> (788)
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FX1.cdx
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>  <URL> (789)
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S8465

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GSK'872 (GSK2399872A)

>  <Synonyms> (790)
N/A

>  <Target> (790)
RIP3K

>  <Form> (790)
Free base

>  <CAS> (790)
1346546-69-7

>  <URL> (790)
http://www.selleckchem.com/products/GSK872-GSK2399872A.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/07292009152D

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>  <Mol_ID> (791)
3467

>  <Formula> (791)
C2HCl2NaO2

>  <MolWeight> (791)
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>  <Cat> (791)
S8615

>  <Name> (791)
Sodium dichloroacetate (DCA)

>  <Synonyms> (791)
bichloroacetic acid, BCA

>  <Target> (791)
PDK

>  <Form> (791)
sodium salt

>  <CAS> (791)
2156-56-1

>  <URL> (791)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/07292009152D

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C15H14Cl3N3O4

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HJC0152

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N/A

>  <Target> (792)
STAT3

>  <Form> (792)
hydrochloride

>  <CAS> (792)
1420290-99-8

>  <URL> (792)
http://www.selleckchem.com/products/hjc0152.html

$$$$
FIN56.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (793)
3471

>  <Formula> (793)
C25H31N3O5S2

>  <MolWeight> (793)
517.66074

>  <Cat> (793)
S8254

>  <Name> (793)
FIN56

>  <Synonyms> (793)
N/A

>  <Target> (793)
squalene synthase,ferroptosis

>  <Form> (793)
free base

>  <CAS> (793)
1083162-61-1

>  <URL> (793)
http://www.selleckchem.com/products/fin56.html

$$$$
LW 6.cdx
csChFnd80/07292009152D

 32 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (794)
3472

>  <Formula> (794)
C26H29NO5

>  <MolWeight> (794)
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>  <Cat> (794)
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>  <Name> (794)
LW 6

>  <Synonyms> (794)
N/A

>  <Target> (794)
HIF-1¦Á

>  <Form> (794)
free base

>  <CAS> (794)
934593-90-5

>  <URL> (794)
http://www.selleckchem.com/products/lw-6.html

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/07292009152D

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C29H44N8O3

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Gilteritinib (ASP2215)

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N/A

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FLT3,Axl 

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free base

>  <CAS> (795)
1254053-43-4

>  <URL> (795)
http://www.selleckchem.com/products/gilteritinib-asp2215.html

$$$$
Azoramide.cdx
csChFnd80/07292009152D

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C15H17ClN2OS

>  <MolWeight> (796)
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>  <Cat> (796)
S8304

>  <Name> (796)
Azoramide

>  <Synonyms> (796)
N/A

>  <Target> (796)
UPR

>  <Form> (796)
free base

>  <CAS> (796)
932986-18-0

>  <URL> (796)
http://www.selleckchem.com/products/azoramide.html

$$$$
ROC-325.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (797)
3485

>  <Formula> (797)
C28H27ClN4OS

>  <MolWeight> (797)
503.05818

>  <Cat> (797)
S8527

>  <Name> (797)
ROC-325

>  <Synonyms> (797)
N/A

>  <Target> (797)
Autophagy

>  <Form> (797)
free base

>  <CAS> (797)
1859141-26-6

>  <URL> (797)
http://www.selleckchem.com/products/roc-325.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/07292009152D

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>  <Mol_ID> (798)
3486

>  <Formula> (798)
C20H14ClN3O2

>  <MolWeight> (798)
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>  <Cat> (798)
S8632

>  <Name> (798)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (798)
N/A

>  <Target> (798)
Chk2

>  <Form> (798)
free base

>  <CAS> (798)
516480-79-8

>  <URL> (798)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
S3619 Citicoline sodium.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (799)
3488

>  <Formula> (799)
C14H25N4NaO11P2

>  <MolWeight> (799)
510.305792

>  <Cat> (799)
S3619

>  <Name> (799)
Citicoline sodium

>  <Synonyms> (799)
CDP-choline

>  <Target> (799)
Others

>  <Form> (799)
sodium salt

>  <CAS> (799)
33818-15-4

>  <URL> (799)
http://www.selleckchem.com/products/citicoline-sodium.html

$$$$
LYN-1604.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (800)
3508

>  <Formula> (800)
C33H45Cl4N3O2

>  <MolWeight> (800)
657.5413

>  <Cat> (800)
S8597

>  <Name> (800)
LYN-1604

>  <Synonyms> (800)
N/A

>  <Target> (800)
ULK1

>  <Form> (800)
dihydrochloride

>  <CAS> (800)
2088939-99-3(free base)

>  <URL> (800)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
EAD1.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (801)
3514

>  <Formula> (801)
C26H28Cl2F3N7O2

>  <MolWeight> (801)
598.4474296

>  <Cat> (801)
S8576

>  <Name> (801)
EAD1

>  <Synonyms> (801)
N/A

>  <Target> (801)
Autophagy

>  <Form> (801)
Trifluoroacetate

>  <CAS> (801)
1644388-26-0(free base)

>  <URL> (801)
http://www.selleckchem.com/products/ead1.html

$$$$
COTI-2.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (802)
3515

>  <Formula> (802)
C19H22N6S

>  <MolWeight> (802)
366.48318

>  <Cat> (802)
S8580

>  <Name> (802)
COTI-2

>  <Synonyms> (802)
N/A

>  <Target> (802)
p53 mutants

>  <Form> (802)
free base

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>  <URL> (802)
http://www.selleckchem.com/products/coti-2.html

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Lupeol

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(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

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>  <Form> (803)
free base

>  <CAS> (803)
545-47-1

>  <URL> (803)
http://www.selleckchem.com/products/lupeol.html

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iCRT3.cdx
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iCRT3

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Wnt/¦Â-catenin

>  <Form> (804)
free base

>  <CAS> (804)
901751-47-1

>  <URL> (804)
http://www.selleckchem.com/products/icrt3.html

$$$$
H3B-6527.cdx
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free base

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1702259-66-2

>  <URL> (805)
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>  <URL> (806)
http://www.selleckchem.com/products/l-theanine.html

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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
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  5 10  2  0  0  0  0
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  8 11  1  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
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 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 29  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (807)
3543

>  <Formula> (807)
C38H44N2O6

>  <MolWeight> (807)
624.76576

>  <Cat> (807)
S5144

>  <Name> (807)
Neferine

>  <Synonyms> (807)
(R)-1,2-Dimethoxyaporphine

>  <Target> (807)
Others

>  <Form> (807)
free base

>  <CAS> (807)
2292-16-2

>  <URL> (807)
http://www.selleckchem.com/products/neferine.html

$$$$
Takinib.cdx
csChFnd80/07292009152D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 11 23  2  0  0  0  0
 18 24  2  0  0  0  0
M  END
>  <Mol_ID> (808)
3550

>  <Formula> (808)
C18H18N4O2

>  <MolWeight> (808)
322.36112

>  <Cat> (808)
S8663

>  <Name> (808)
Takinib

>  <Synonyms> (808)
EDHS-206

>  <Target> (808)
TAK1,IRAK4,IRAK1

>  <Form> (808)
free base

>  <CAS> (808)
1111556-37-6

>  <URL> (808)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/07292009152D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    7.2279    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3880    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7403    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7302    2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3679    3.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0156    4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 11 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 15  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 19  1  0  0  0  0
  7 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (809)
3551

>  <Formula> (809)
C23H27N3O5S2

>  <MolWeight> (809)
489.60758

>  <Cat> (809)
S8661

>  <Name> (809)
CA3

>  <Synonyms> (809)
N/A

>  <Target> (809)
YAP/TEAD interaction

>  <Form> (809)
free base

>  <CAS> (809)
300802-28-2

>  <URL> (809)
http://www.selleckchem.com/products/ca3.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/07292009152D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (810)
3558

>  <Formula> (810)
C6H11NO2S

>  <MolWeight> (810)
161.22204

>  <Cat> (810)
S4791

>  <Name> (810)
S-allyl-L-cysteine

>  <Synonyms> (810)
S-Allylcysteine

>  <Target> (810)
Others

>  <Form> (810)
free base

>  <CAS> (810)
21593-77-1

>  <URL> (810)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/07292009152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (811)
3583

>  <Formula> (811)
C10H12O5

>  <MolWeight> (811)
212.19928

>  <Cat> (811)
S5113

>  <Name> (811)
Propyl gallate

>  <Synonyms> (811)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (811)
Others

>  <Form> (811)
free base

>  <CAS> (811)
121-79-9

>  <URL> (811)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
2-D08.cdx
csChFnd80/07292009152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (812)
3609

>  <Formula> (812)
C15H10O5

>  <MolWeight> (812)
270.2369

>  <Cat> (812)
S8696

>  <Name> (812)
2-D08
2-D08

>  <Synonyms> (812)
2',3',4'-trihydroxy flavone

>  <Target> (812)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (812)
free base

>  <CAS> (812)
144707-18-6

>  <URL> (812)
http://selleckchem.com/products/2-d08.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/07292009152D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.2206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0132    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
 13 17  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 21 22  1  0  0  0  0
 19 21  1  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
  3 10  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
>  <Mol_ID> (813)
3652

>  <Formula> (813)
C21H17ClF4N4O4

>  <MolWeight> (813)
500.8306928

>  <Cat> (813)
S5077

>  <Name> (813)
Regorafenib Monohydrate

>  <Synonyms> (813)
N/A

>  <Target> (813)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (813)
monohydrate

>  <CAS> (813)
1019206-88-2

>  <URL> (813)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S4827 Manganese chloride.cdx
csChFnd80/07292009152D

  3  2  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (814)
3667

>  <Formula> (814)
Cl2Mn

>  <MolWeight> (814)
125.844049

>  <Cat> (814)
S4827

>  <Name> (814)
Manganese chloride

>  <Synonyms> (814)
N/A

>  <Target> (814)
Others

>  <Form> (814)
free base

>  <CAS> (814)
2145076

>  <URL> (814)
http://selleckchem.com/products/manganese-chloride.html

$$$$
S4957 Linalool.cdx
csChFnd80/07292009152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (815)
3674

>  <Formula> (815)
C10H18O

>  <MolWeight> (815)
154.24932

>  <Cat> (815)
S4957

>  <Name> (815)
Linalool

>  <Synonyms> (815)
Phantol

>  <Target> (815)
NMDAR

>  <Form> (815)
free base

>  <CAS> (815)
78-70-6

>  <URL> (815)
http://selleckchem.com/products/linalool.html

$$$$
S4970 Nerol.cdx
csChFnd80/07292009152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (816)
3676

>  <Formula> (816)
C10H18O

>  <MolWeight> (816)
154.24932

>  <Cat> (816)
S4970

>  <Name> (816)
Nerol

>  <Synonyms> (816)
Cis-Geraniol, Neryl alcohol

>  <Target> (816)
Others

>  <Form> (816)
free base

>  <CAS> (816)
106-25-2

>  <URL> (816)
http://selleckchem.com/products/nerol.html

$$$$
BMS-935177.cdx
csChFnd80/07292009152D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.3314    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    7.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    5.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    5.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8184    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8184    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 32 37  2  0  0  0  0
 18 38  2  0  0  0  0
M  END
>  <Mol_ID> (817)
3678

>  <Formula> (817)
C31H26N4O3

>  <MolWeight> (817)
502.56314

>  <Cat> (817)
S8348

>  <Name> (817)
BMS-935177

>  <Synonyms> (817)
N/A

>  <Target> (817)
BTK,Trk receptor,c-RET

>  <Form> (817)
free base

>  <CAS> (817)
1231889-53-4

>  <URL> (817)
http://selleckchem.com/products/bms-935177.html

$$$$
KPT-9274.cdx
csChFnd80/07292009152D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5277    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5277    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8277    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5277    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6277    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9277    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9277    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9176    0.4101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    8.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    9.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0277    9.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277    8.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0277    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277   11.0995    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 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  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 38  1  0  0  0  0
 38 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 23 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 23  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (818)
3679

>  <Formula> (818)
C35H29F3N4O3

>  <MolWeight> (818)
610.6249696

>  <Cat> (818)
S8444

>  <Name> (818)
KPT-9274

>  <Synonyms> (818)
N/A

>  <Target> (818)
NAMPT,PAK

>  <Form> (818)
free base

>  <CAS> (818)
1643913-93-2

>  <URL> (818)
http://selleckchem.com/products/kpt-9274.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/07292009152D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (819)
3707

>  <Formula> (819)
C20H20N8Na2O5

>  <MolWeight> (819)
498.40294

>  <Cat> (819)
S5097

>  <Name> (819)
Methotrexate disodium

>  <Synonyms> (819)
N/A

>  <Target> (819)
DHFR,Dehydrogenase

>  <Form> (819)
disodium salt

>  <CAS> (819)
7413-34-5

>  <URL> (819)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/07292009152D

 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> (820)
3748

>  <Formula> (820)
C13H8O4

>  <MolWeight> (820)
228.20022

>  <Cat> (820)
S5312

>  <Synonyms> (820)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (820)
Autophagy

>  <Form> (820)
free base

>  <CAS> (820)
1143-70-0

>  <URL> (820)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5215 Abacavir.cdx
csChFnd80/07292009152D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    8.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    5.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    9.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9130    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (821)
3758

>  <Formula> (821)
C14H18N6O

>  <MolWeight> (821)
286.33232

>  <Cat> (821)
S5215

>  <Name> (821)
Abacavir

>  <Synonyms> (821)
N/A

>  <Target> (821)
Reverse Transcriptase

>  <Form> (821)
free base

>  <CAS> (821)
136470-78-5

>  <URL> (821)
http://selleckchem.com/products/abacavir.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/07292009152D

 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
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    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9312   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7984    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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
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 14 10  2  0  0  0  0
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (822)
3759

>  <Formula> (822)
C17H21N6O4P

>  <MolWeight> (822)
404.360201

>  <Cat> (822)
S5243

>  <Name> (822)
Ruxolitinib Phosphate

>  <Synonyms> (822)
INCB018424, INC424

>  <Target> (822)
JAK

>  <Form> (822)
phosphate 

>  <CAS> (822)
1092939-17-7

>  <URL> (822)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5313 SC66.cdx
csChFnd80/07292009152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (823)
3765

>  <Formula> (823)
C18H16N2O

>  <MolWeight> (823)
276.33244

>  <Cat> (823)
S5313

>  <Name> (823)
SC66

>  <Synonyms> (823)
N/A

>  <Target> (823)
Akt

>  <Form> (823)
free base

>  <CAS> (823)
871361-88-5

>  <URL> (823)
http://selleckchem.com/products/sc66.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/07292009152D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6324    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8408    5.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0010    1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  8 13  2  0  0  0  0
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 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (824)
3779

>  <Formula> (824)
C23H26ClN

>  <MolWeight> (824)
351.91224

>  <Cat> (824)
S5279

>  <Name> (824)
Fendiline hydrochloride

>  <Synonyms> (824)
N/A

>  <Target> (824)
Calcium Channel,Ras

>  <Form> (824)
hydrochloride 

>  <CAS> (824)
13636-18-5

>  <URL> (824)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/07292009152D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (825)
3785

>  <Formula> (825)
C9H14Cl2N6O2

>  <MolWeight> (825)
309.15246

>  <Cat> (825)
S5293

>  <Name> (825)
Nimustine Hydrochloride

>  <Synonyms> (825)
Nidran hydrochloride

>  <Target> (825)
DNA/RNA Synthesis

>  <Form> (825)
hydrochloride

>  <CAS> (825)
55661-38-6

>  <URL> (825)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
GSK'963.cdx
csChFnd80/07292009152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.6834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9163    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    4.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    4.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (826)
3823

>  <Formula> (826)
C14H18N2O

>  <MolWeight> (826)
230.30552

>  <Cat> (826)
S8642

>  <Name> (826)
GSK'963

>  <Synonyms> (826)
N/A

>  <Target> (826)
NF-¦ÊB,TNF-alpha

>  <Form> (826)
free base

>  <CAS> (826)
2049868-46-2

>  <URL> (826)
http://selleckchem.com/products/gsk963.html

$$$$
bpV (HOpic).cdx
csChFnd80/07292009152D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9261    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5740    1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5711    0.8351    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.0000   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  2  0  0  0  0
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 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (827)
3824

>  <Formula> (827)
C6H4K2NO8V

>  <MolWeight> (827)
347.23596

>  <Cat> (827)
S8651

>  <Name> (827)
bpV (HOpic)

>  <Synonyms> (827)
Bisperoxovanadium(HOpic)

>  <Target> (827)
PTEN

>  <Form> (827)
potassium 

>  <CAS> (827)
722494-26-0

>  <URL> (827)
http://selleckchem.com/products/bpv-hopic.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/07292009152D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10 11  1  0  0  0  0
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 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
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  1 23  1  0  0  0  0
  8 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  2  0  0  0  0
M  END
>  <Mol_ID> (828)
3825

>  <Formula> (828)
C15H9BrN2O6S2

>  <MolWeight> (828)
457.27576

>  <Cat> (828)
S8250

>  <Name> (828)
79-6 (CID5721353, BCL6 inhibitor)

>  <Synonyms> (828)
N/A

>  <Target> (828)
Bcl-6

>  <CAS> (828)
301356-95-6

>  <URL> (828)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
PK11007.cdx
csChFnd80/07292009152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (829)
3830

>  <Formula> (829)
C6H5ClN2O4S

>  <MolWeight> (829)
236.6329

>  <Cat> (829)
S8728

>  <Name> (829)
PK11007

>  <Synonyms> (829)
N/A

>  <Target> (829)
p53

>  <Form> (829)
free base

>  <CAS> (829)
38275-34-2

>  <URL> (829)
http://selleckchem.com/products/pk11007.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/07292009152D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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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
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (830)
3832

>  <Formula> (830)
C21H28O2

>  <MolWeight> (830)
312.44582

>  <Cat> (830)
S3792

>  <Name> (830)
Guggulsterone E&Z

>  <Synonyms> (830)
N/A

>  <Target> (830)
FXR

>  <Form> (830)
free base

>  <CAS> (830)
95975-55-6

>  <URL> (830)
http://selleckchem.com/products/guggulsterone.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/07292009152D

 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
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    6.7329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 15 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (831)
3854

>  <Formula> (831)
C17H12N2O2

>  <MolWeight> (831)
276.28938

>  <Cat> (831)
S5327

>  <Name> (831)
Meisoindigo

>  <Synonyms> (831)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (831)
Others

>  <Form> (831)
free base

>  <CAS> (831)
97207-47-1

>  <URL> (831)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5362 Citicholine.cdx
csChFnd80/07292009152D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8356    3.9789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    3.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794    5.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4111    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    4.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3469    5.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9368    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    3.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    5.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    4.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    6.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4175    2.9369    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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   12.9725    0.2844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8080    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0858    1.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2183    1.1304    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.0328    2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3596    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (832)
3874

>  <Formula> (832)
C14H26N4O11P2

>  <MolWeight> (832)
488.323962

>  <Cat> (832)
S5362

>  <Name> (832)
Citicholine

>  <Synonyms> (832)
CDP-choline, cytidine 5'-diphosphocholine

>  <Target> (832)
Others

>  <Form> (832)
inner salt

>  <CAS> (832)
987-78-0

>  <URL> (832)
http://selleckchem.com/products/citicholine.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/07292009152D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  1  0  0  0  0
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  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
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  5 12  2  0  0  0  0
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  7 13  2  0  0  0  0
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  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
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 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> (833)
3920

>  <Formula> (833)
C20H14ClNO4

>  <MolWeight> (833)
367.78246

>  <Cat> (833)
S5452

>  <Name> (833)
Sanguinarine chloride

>  <Synonyms> (833)
N/A

>  <Target> (833)
phosphatase

>  <Form> (833)
chloride 

>  <CAS> (833)
5578-73-4

>  <URL> (833)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5455 Akebia saponin D.cdx
csChFnd80/07292009152D

 67 74  0  0  0  0  0  0  0  0999 V2000
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    2.3608    8.1737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 52  1  6  0  0  0
 34 59  1  1  0  0  0
 35 36  1  0  0  0  0
 40 35  1  0  0  0  0
 35 44  1  1  0  0  0
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 36 49  1  6  0  0  0
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 39 40  1  0  0  0  0
 39 64  1  1  0  0  0
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 24 67  1  1  0  0  0
M  END
>  <Mol_ID> (834)
3923

>  <Formula> (834)
C47H76O18

>  <MolWeight> (834)
929.09554

>  <Cat> (834)
S5455

>  <Name> (834)
Akebia saponin D

>  <Synonyms> (834)
Asperosaponin VI

>  <Target> (834)
Others

>  <Form> (834)
free base

>  <CAS> (834)
39524-08-8

>  <URL> (834)
http://selleckchem.com/products/akebia-saponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/07292009152D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (835)
3924

>  <Formula> (835)
C20H20O4

>  <MolWeight> (835)
324.3704

>  <Cat> (835)
S5456

>  <Name> (835)
Isobavachalcone

>  <Synonyms> (835)
Corylifolinin

>  <Target> (835)
Anti-infection

>  <Form> (835)
free base

>  <CAS> (835)
20784-50-3

>  <URL> (835)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/07292009152D

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   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    3.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2685    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2685    2.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4837    1.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6956    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9036    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   10.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3387    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5510    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7635    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9759    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886    8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9782    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6138    8.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6133    5.6060    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 36 37  1  0  0  0  0
 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (836)
3926

>  <Formula> (836)
C29H36O15

>  <MolWeight> (836)
624.58714

>  <Cat> (836)
S5458

>  <Name> (836)
Verbascoside

>  <Synonyms> (836)
Acteoside, Kusaginin

>  <Target> (836)
Immunology & Inflammation related

>  <Form> (836)
free base

>  <CAS> (836)
61276-17-3

>  <URL> (836)
http://selleckchem.com/products/verbascoside.html

$$$$
S5558 D-Pantothenate Sodium.cdx
csChFnd80/07292009152D

 16 14  0  0  0  0  0  0  0  0999 V2000
    9.6333    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5458    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9458    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0335    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  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  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (837)
3976

>  <Formula> (837)
C9H16NNaO5

>  <MolWeight> (837)
241.21681

>  <Cat> (837)
S5558

>  <Name> (837)
D-Pantothenate Sodium

>  <Synonyms> (837)
N/A

>  <Target> (837)
Vitamin

>  <Form> (837)
sodium salt

>  <CAS> (837)
867-81-2

>  <URL> (837)
http://selleckchem.com/products/d-pantothenate-sodium.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/07292009152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (838)
3989

>  <Formula> (838)
C7H4O6

>  <MolWeight> (838)
184.10306

>  <Cat> (838)
S5579

>  <Name> (838)
Chelidonic acid

>  <Synonyms> (838)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (838)
Immunology & Inflammation related

>  <Form> (838)
free base

>  <CAS> (838)
99-32-1

>  <URL> (838)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/07292009152D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (839)
3991

>  <Formula> (839)
C9H14ClN3O5

>  <MolWeight> (839)
279.67756

>  <Cat> (839)
S5582

>  <Name> (839)
Cytarabine hydrochloride

>  <Synonyms> (839)
N/A

>  <Target> (839)
DNA/RNA Synthesis

>  <Form> (839)
hydrochloride 

>  <CAS> (839)
69-74-9

>  <URL> (839)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5584 Citronellol.cdx
csChFnd80/07292009152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (840)
3993

>  <Formula> (840)
C10H20O

>  <MolWeight> (840)
156.2652

>  <Cat> (840)
S5584

>  <Name> (840)
Citronellol

>  <Synonyms> (840)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (840)
Others

>  <Form> (840)
free base

>  <CAS> (840)
106-22-9

>  <URL> (840)
http://selleckchem.com/products/citronellol.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/07292009152D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (841)
4014

>  <Formula> (841)
C3H7NO2S

>  <MolWeight> (841)
121.15818

>  <Cat> (841)
S5635

>  <Name> (841)
L-cysteine

>  <Synonyms> (841)
N/A

>  <Target> (841)
Others

>  <Form> (841)
free base

>  <CAS> (841)
 52-90-4

>  <URL> (841)
http://selleckchem.com/products/l-cysteine.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/07292009152D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  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
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    2.6677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (842)
4029

>  <Formula> (842)
C22H23ClN4O7S

>  <MolWeight> (842)
522.95862

>  <Cat> (842)
S5240

>  <Name> (842)
lenvatinib Mesylate

>  <Synonyms> (842)
N/A

>  <Target> (842)
VEGFR

>  <Form> (842)
Mesylate

>  <CAS> (842)
 857890-39-2

>  <URL> (842)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (843)
4034

>  <Formula> (843)
C22H28FN4O6P

>  <MolWeight> (843)
494.4530842

>  <Cat> (843)
S5272

>  <Name> (843)
Toceranib phosphate

>  <Synonyms> (843)
SU11654

>  <Target> (843)
PDGFR¦Â

>  <Form> (843)
phosphate 

>  <CAS> (843)
874819-74-6

>  <URL> (843)
http://selleckchem.com/products/.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (844)
4063

>  <Formula> (844)
C44H44CaN2O8S4

>  <MolWeight> (844)
897.16676

>  <Cat> (844)
S5712

>  <Name> (844)
Zofenopril calcium

>  <Form> (844)
calcium salt

>  <CAS> (844)
81938-43-4 

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (845)
4072

>  <Formula> (845)
C21H25NO4

>  <MolWeight> (845)
355.4275

>  <Cat> (845)
S5559

>  <Name> (845)
Tetrahydropalmatine

>  <Form> (845)
free base

>  <CAS> (845)
2934-97-6

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/07292009152D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (846)
4087

>  <Formula> (846)
C9H10O5

>  <MolWeight> (846)
198.1727

>  <Cat> (846)
S5550

>  <Name> (846)
Ethyl gallate

>  <Synonyms> (846)
N/A

>  <Target> (846)
NF-¦ÊB

>  <CAS> (846)
831-61-8

>  <URL> (846)
http://selleckchem.com/products/.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/07292009152D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2040    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3711    9.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736    7.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0711    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5922    3.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  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 17  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (847)
4105

>  <Formula> (847)
C22H24N2O7S

>  <MolWeight> (847)
460.50016

>  <Cat> (847)
S8034

>  <Name> (847)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (847)
N/A

>  <Target> (847)
PDE

>  <Form> (847)
Free Base

>  <CAS> (847)
608141-41-9

>  <URL> (847)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/07292009152D

 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
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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 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
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 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> (848)
4130

>  <Formula> (848)
C15H24N2O2

>  <MolWeight> (848)
264.36326

>  <Cat> (848)
S9384

>  <Name> (848)
Sophocarpine Monohydrate

>  <Form> (848)
free base

>  <CAS> (848)
 145572-44-7

$$$$

csChFnd80/07292009152D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    9.7372    7.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1651    3.2090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1166    2.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5201    3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  1  0  0  0
  7 19  1  1  0  0  0
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  1 21  1  1  0  0  0
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 18 23  1  0  0  0  0
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 38 33  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (849)
4149

>  <Formula> (849)
C32H40O8

>  <MolWeight> (849)
552.6552

>  <Cat> (849)
S9410

>  <Name> (849)
Euphorbia factor L1

>  <CAS> (849)
76376-43-7

$$$$
S9412 Flavokawain B.cdx
csChFnd80/07292009152D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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Flavokawain B

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free base

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1775-97-9

$$$$
S9417 Homoplantaginin.cdx
csChFnd80/07292009152D

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4155

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C22H22O11

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462.40348

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S9417

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Homoplantaginin

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free base

>  <CAS> (851)
17680-84-1

$$$$
S9428 Brazilin.cdx
csChFnd80/07292009152D

 22 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (852)
4164

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C16H14O5

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286.27936

>  <Cat> (852)
S9428

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Brazilin

>  <Form> (852)
free base

>  <CAS> (852)
474-07-7

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/07292009152D

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4167

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C22H24NO4+

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366.43026

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S9431

>  <Name> (853)
Dehydrocorydalin

>  <Form> (853)
free base

>  <CAS> (853)
30045-16-0

$$$$

csChFnd80/07292009152D

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C16H14O2

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>  <Cat> (854)
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>  <Name> (854)
4'-Methoxychalcone

>  <Synonyms> (854)
N/A

>  <Target> (854)
Others

>  <Form> (854)
Free Base

>  <CAS> (854)
959-23-9

>  <URL> (854)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/07292009152D

 14 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (855)
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>  <Formula> (855)
C8H16N2O4

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>  <Name> (855)
Suberohydroxamic acid

>  <Synonyms> (855)
suberic bishydroxamic acid

>  <Target> (855)
HDAC

>  <Form> (855)
Free Base

>  <CAS> (855)
38937-66-5

>  <URL> (855)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/07292009152D

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M  END
>  <Mol_ID> (856)
4223

>  <Formula> (856)
C21H16N2O2S

>  <MolWeight> (856)
360.42894

>  <Cat> (856)
S5913

>  <Name> (856)
Cambinol

>  <Synonyms> (856)
N/A

>  <Target> (856)
TNF-alpha

>  <Form> (856)
Free Base

>  <CAS> (856)
14513-15-6

>  <URL> (856)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/07292009152D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (857)
4230

>  <Formula> (857)
C24H24N2O3

>  <MolWeight> (857)
388.45896

>  <Cat> (857)
S5920

>  <Name> (857)
CA-5f

>  <Synonyms> (857)
N/A

>  <Target> (857)
Autophagy

>  <Form> (857)
Free Base

>  <CAS> (857)
1370032-19-1

>  <URL> (857)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/07292009152D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (858)
4240

>  <Formula> (858)
C13H15N3O2S

>  <MolWeight> (858)
277.3421

>  <Cat> (858)
S5933

>  <Name> (858)
K 858

>  <Synonyms> (858)
N/A

>  <Target> (858)
Kinesin

>  <Form> (858)
Free Base

>  <CAS> (858)
72926-24-0

>  <URL> (858)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/07292009152D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (859)
4255

>  <Formula> (859)
C13H12ClN3O2

>  <MolWeight> (859)
277.70628

>  <Cat> (859)
S8641

>  <Name> (859)
Nec-1s (7-Cl-O-Nec1)

>  <Synonyms> (859)
Necrostatin-1 stable

>  <Target> (859)
TNF-alpha

>  <Form> (859)
Free Base

>  <CAS> (859)
852391-15-2

>  <URL> (859)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/07292009152D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (860)
4261

>  <Formula> (860)
C20H21N3O5S

>  <MolWeight> (860)
415.46284

>  <Cat> (860)
S8714

>  <Name> (860)
INCB057643

>  <Synonyms> (860)
N/A

>  <Target> (860)
Epigenetic Reader Do

>  <Form> (860)
Free Base

>  <CAS> (860)
1820889-23-3

>  <URL> (860)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/07292009152D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
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4265

>  <Formula> (861)
C25H25F3N6O4S

>  <MolWeight> (861)
562.5640096

>  <Cat> (861)
S8731

>  <Name> (861)
IACS-010759 (IACS-10759)

>  <Synonyms> (861)
N/A

>  <Target> (861)
Others

>  <Form> (861)
Free Base

>  <CAS> (861)
1570496-34-2

>  <URL> (861)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

$$$$

csChFnd80/07292009152D

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M  END
>  <Mol_ID> (862)
4268

>  <Formula> (862)
C30H30O12

>  <MolWeight> (862)
582.552

>  <Cat> (862)
S8744

>  <Name> (862)
PHY34

>  <Synonyms> (862)
N/A

>  <Target> (862)
Autophagy

>  <Form> (862)
Free Base

>  <CAS> (862)
2130033-55-3

>  <URL> (862)
http://www.selleckchem.com/products/phy34.html

$$$$

csChFnd80/07292009152D

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M  END
>  <Mol_ID> (863)
4273

>  <Formula> (863)
C19H15N3O6S

>  <MolWeight> (863)
413.4039

>  <Cat> (863)
S8754

>  <Name> (863)
Alofanib(RPT835)

>  <Synonyms> (863)
N/A

>  <Target> (863)
FGFR

>  <Form> (863)
Free Base

>  <CAS> (863)
1612888-66-0

>  <URL> (863)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

csChFnd80/07292009152D

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M  END
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>  <Formula> (864)
C24H21BrFN5O2

>  <MolWeight> (864)
510.3582432

>  <Cat> (864)
S8757

>  <Name> (864)
Ripretinib (DCC-2618)

>  <Synonyms> (864)
N/A

>  <Target> (864)
c-Kit

>  <Form> (864)
Free Base

>  <CAS> (864)
1442472-39-0

>  <URL> (864)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/07292009152D

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M  END
>  <Mol_ID> (865)
4276

>  <Formula> (865)
C43H42N4O6

>  <MolWeight> (865)
710.81678

>  <Cat> (865)
S8759

>  <Name> (865)
S55746 (S 055746,BCL201)

>  <Synonyms> (865)
N/A

>  <Target> (865)
Bcl-2

>  <Form> (865)
Free Base

>  <CAS> (865)
1448584-12-0

>  <URL> (865)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

csChFnd80/07292009152D

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>  <Mol_ID> (866)
4279

>  <Formula> (866)
C26H23FN8O

>  <MolWeight> (866)
482.5122232

>  <Cat> (866)
S8764

>  <Name> (866)
IITZ-01

>  <Synonyms> (866)
N/A

>  <Target> (866)
Autophagy

>  <Form> (866)
Free Base

>  <CAS> (866)
1807988-47-1

>  <URL> (866)
http://www.selleckchem.com/products/iitz-01.html

$$$$
S9023 20S-Ginsenoside Rh2.cdx
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M  END
>  <Mol_ID> (867)
4290

>  <Formula> (867)
C36H62O8

>  <MolWeight> (867)
622.87268

>  <Cat> (867)
S9023

>  <Name> (867)
20S-Ginsenoside Rh2

>  <Form> (867)
free base

>  <CAS> (867)
78214-33-2

$$$$
S9075 Mulberroside A.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (868)
4325

>  <Formula> (868)
C26H32O14

>  <MolWeight> (868)
568.52388

>  <Cat> (868)
S9075

>  <Name> (868)
Mulberroside A

>  <Form> (868)
free base

>  <CAS> (868)
102841-42-9

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (869)
4330

>  <Formula> (869)
C21H20O6

>  <MolWeight> (869)
368.3799

>  <Cat> (869)
S9080

>  <Name> (869)
Anhydroicaritin

>  <Form> (869)
free base

>  <CAS> (869)
118525-40-9

$$$$
S9090 Corilagin.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (870)
4340

>  <Formula> (870)
C27H22O18

>  <MolWeight> (870)
634.45278

>  <Cat> (870)
S9090

>  <Name> (870)
Corilagin

>  <Form> (870)
free base

>  <CAS> (870)
23094-69-1

$$$$
S9097 Alisol B Acetate.cdx
csChFnd80/07292009152D

 40 44  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (871)
C32H50O5

>  <MolWeight> (871)
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>  <Cat> (871)
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Alisol B Acetate

>  <Form> (871)
free base

>  <CAS> (871)
26575-95-1

$$$$
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csChFnd80/07292009152D

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4354

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>  <MolWeight> (872)
284.26348

>  <Cat> (872)
S9107

>  <Name> (872)
Glycitein

>  <Form> (872)
free base

>  <CAS> (872)
40957-83-3

$$$$
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4355

>  <Formula> (873)
C39H64O13

>  <MolWeight> (873)
740.91766

>  <Cat> (873)
S9108

>  <Name> (873)
Timosaponin A3

>  <Form> (873)
free base

>  <CAS> (873)
41059-79-4

$$$$
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csChFnd80/07292009152D

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M  END
>  <Mol_ID> (874)
4361

>  <Formula> (874)
C44H70O16

>  <MolWeight> (874)
855.017

>  <Cat> (874)
S9114

>  <Name> (874)
Polyphyllin I

>  <Form> (874)
free base

>  <CAS> (874)
50773-41-6

$$$$
S9129 20(S)-Ginsenoside Rh1.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (875)
4372

>  <Formula> (875)
C36H62O9

>  <MolWeight> (875)
638.87208

>  <Cat> (875)
S9129

>  <Name> (875)
20(S)-Ginsenoside Rh1

>  <Form> (875)
free base

>  <CAS> (875)
63223-86-9

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (876)
4378

>  <Formula> (876)
C16H18O9

>  <MolWeight> (876)
354.30872

>  <Cat> (876)
S9136

>  <Name> (876)
Neochlorogenic acid

>  <Form> (876)
free base

>  <CAS> (876)
906-33-2

$$$$
S9141 Berbamine.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (877)
4383

>  <Formula> (877)
C37H40N2O6

>  <MolWeight> (877)
608.7233

>  <Cat> (877)
S9141

>  <Name> (877)
Berbamine

>  <Form> (877)
free base

>  <CAS> (877)
478-61-5

$$$$
S9154 Chelidonine.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (878)
4393

>  <Formula> (878)
C20H19NO5

>  <MolWeight> (878)
353.36856

>  <Cat> (878)
S9154

>  <Name> (878)
Chelidonine

>  <Form> (878)
free base

>  <CAS> (878)
476-32-4

$$$$
S9159 Momordin Ic.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (879)
4396

>  <Formula> (879)
C41H64O13

>  <MolWeight> (879)
764.93906

>  <Cat> (879)
S9159

>  <Name> (879)
Momordin Ic

>  <Form> (879)
free base

>  <CAS> (879)
96990-18-0

$$$$
S9160 Ziyu-glycoside I.cdx
csChFnd80/07292009152D

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M  END
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4397

>  <Formula> (880)
C41H66O13

>  <MolWeight> (880)
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>  <Cat> (880)
S9160

>  <Name> (880)
Ziyu-glycoside I

>  <Form> (880)
free base

>  <CAS> (880)
35286-58-9

$$$$
S9181 Periplocin.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (881)
4413

>  <Formula> (881)
C36H56O13

>  <MolWeight> (881)
696.82204

>  <Cat> (881)
S9181

>  <Name> (881)
Periplocin

>  <Form> (881)
free base

>  <CAS> (881)
13137-64-9

$$$$
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  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 10  1  0  0  0  0
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  5  7  1  1  0  0  0
  3 18  1  1  0  0  0
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  4 20  1  6  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 19 32  1  0  0  0  0
 28 33  2  0  0  0  0
 31 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 31  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 22 18  1  1  0  0  0
 27 42  1  6  0  0  0
 25 43  1  1  0  0  0
 26 41  1  6  0  0  0
 24 44  1  6  0  0  0
 45 32  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 49 45  1  0  0  0  0
 48 50  1  1  0  0  0
 48 51  1  6  0  0  0
 49 52  1  6  0  0  0
 50 53  1  0  0  0  0
M  END
>  <Mol_ID> (882)
4416

>  <Formula> (882)
C34H44O19

>  <MolWeight> (882)
756.70176

>  <Cat> (882)
S9184

>  <Name> (882)
Forsythoside B

>  <Form> (882)
free base

>  <CAS> (882)
81525-13-5

$$$$
S9190 Oroxin B.cdx
csChFnd80/07292009152D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  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
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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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  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
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 25 29  1  1  0  0  0
  2 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  6  0  0  0
 34 39  1  6  0  0  0
 37 40  1  1  0  0  0
 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (883)
4421

>  <Formula> (883)
C27H30O15

>  <MolWeight> (883)
594.5181

>  <Cat> (883)
S9190

>  <Name> (883)
Oroxin B

>  <Form> (883)
free base

>  <CAS> (883)
114482-86-9

$$$$
S9211 Eriocitrin.cdx
csChFnd80/07292009152D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    2.1029    0.0000 C   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
    8.4823    3.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6386    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1208    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    6.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1208    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    3.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    7.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2169    7.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    8.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    8.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    9.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    8.3935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2713    9.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4823    7.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823   10.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0606   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    8.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6933    9.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4823   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    7.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 38 41  1  6  0  0  0
 38 39  1  0  0  0  0
 39 42  1  1  0  0  0
M  END
>  <Mol_ID> (884)
4431

>  <Formula> (884)
C27H32O15

>  <MolWeight> (884)
596.53398

>  <Cat> (884)
S9211

>  <Name> (884)
Eriocitrin

>  <Form> (884)
free base

>  <CAS> (884)
13463-28-0

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/07292009152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6349    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    6.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805    4.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (885)
4437

>  <Formula> (885)
C10H10O3

>  <MolWeight> (885)
178.1846

>  <Cat> (885)
S9221

>  <Name> (885)
Ferulaldehyde

>  <Form> (885)
free base

>  <CAS> (885)
458-36-6

$$$$
S9227 Sinensetin.cdx
csChFnd80/07292009152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
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  2  5  2  0  0  0  0
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M  END
>  <Mol_ID> (886)
4445

>  <Formula> (886)
C20H20O7

>  <MolWeight> (886)
372.3686

>  <Cat> (886)
S9227

>  <Name> (886)
Sinensetin

>  <Form> (886)
free base

>  <CAS> (886)
2306-27-6

$$$$
S9228 Schisandrin C.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (887)
4446

>  <Formula> (887)
C22H24O6

>  <MolWeight> (887)
384.42236

>  <Cat> (887)
S9228

>  <Name> (887)
Schisandrin C

>  <Form> (887)
free base

>  <CAS> (887)
61301-33-5

$$$$
S9243 Protosappanin B.cdx
csChFnd80/07292009152D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (888)
4458

>  <Formula> (888)
C16H16O6

>  <MolWeight> (888)
304.29464

>  <Cat> (888)
S9243

>  <Name> (888)
Protosappanin B

>  <CAS> (888)
102036-29-3

$$$$
S9276 Alisol B.cdx
csChFnd80/07292009152D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 28  6  1  0  0  0  0
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M  END
>  <Mol_ID> (889)
4482

>  <Formula> (889)
C30H48O4

>  <MolWeight> (889)
472.69972

>  <Cat> (889)
S9276

>  <Name> (889)
Alisol B

>  <Form> (889)
free base

>  <CAS> (889)
18649-93-9

$$$$

csChFnd80/07292009152D

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M  END
>  <Mol_ID> (890)
4484

>  <Formula> (890)
C31H38O7

>  <MolWeight> (890)
522.62922

>  <Cat> (890)
S9279

>  <Name> (890)
Euphorbia factor L3

>  <Form> (890)
free base

>  <CAS> (890)
218916-52-0

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/07292009152D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (891)
4485

>  <Formula> (891)
C20H18O5

>  <MolWeight> (891)
338.35392

>  <Cat> (891)
S9280

>  <Name> (891)
Demethoxycurcumin

>  <Form> (891)
free base

>  <CAS> (891)
22608-11-3

$$$$
S9286 Neobavaisoflavone.cdx
csChFnd80/07292009152D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.1058    7.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
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 19 21  2  0  0  0  0
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M  END
>  <Mol_ID> (892)
4491

>  <Formula> (892)
C20H18O4

>  <MolWeight> (892)
322.35452

>  <Cat> (892)
S9286

>  <Name> (892)
Neobavaisoflavone

>  <CAS> (892)
41060-15-5

$$$$
S9289 Astragalin.cdx
csChFnd80/07292009152D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (893)
4494

>  <Formula> (893)
C21H20O11

>  <MolWeight> (893)
448.3769

>  <Cat> (893)
S9289

>  <Name> (893)
Astragalin

>  <Form> (893)
free base

>  <CAS> (893)
480-10-4

$$$$
S9292 Dictamnine.cdx
csChFnd80/07292009152D

 15 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (894)
4496

>  <Formula> (894)
C12H9NO2

>  <MolWeight> (894)
199.20536

>  <Cat> (894)
S9292

>  <Name> (894)
Dictamnine

>  <Form> (894)
free base

>  <CAS> (894)
484-29-7

$$$$
S9313 Atractylenolide III.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (895)
4511

>  <Formula> (895)
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>  <MolWeight> (895)
248.3175

>  <Cat> (895)
S9313

>  <Name> (895)
Atractylenolide III

>  <Form> (895)
free base

>  <CAS> (895)
73030-71-4

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/07292009152D

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M  END
>  <Mol_ID> (896)
4512

>  <Formula> (896)
C15H20O2

>  <MolWeight> (896)
232.3181

>  <Cat> (896)
S9314

>  <Name> (896)
Atractylenolide II

>  <Form> (896)
free base

>  <CAS> (896)
73069-14-4

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/07292009152D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (897)
4513

>  <Formula> (897)
C21H22O7

>  <MolWeight> (897)
386.39518

>  <Cat> (897)
S9315

>  <Name> (897)
Praeruptorin A

>  <Form> (897)
free base

>  <CAS> (897)
73069-25-7

$$$$
S9321 Topotecan.cdx
csChFnd80/07292009152D

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>  <Mol_ID> (898)
4518

>  <Formula> (898)
C23H23N3O5

>  <MolWeight> (898)
421.44582

>  <Cat> (898)
S9321

>  <Name> (898)
Topotecan

>  <Form> (898)
free base

>  <CAS> (898)
123948-87-8

$$$$
S5600 Flavokawain A.cdx
csChFnd80/07292009152D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (899)
4582

>  <Formula> (899)
C18H18O5

>  <MolWeight> (899)
314.33252

>  <Cat> (899)
S5600

>  <Name> (899)
Flavokawain A

>  <Target> (899)
ABCG2

>  <Form> (899)
free base

>  <CAS> (899)
3420-72-2

>  <URL> (899)
http://selleckchem.com/products/.html

$$$$
S5706 Edetate Trisodium.cdx
csChFnd80/07292009152D

 23 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (900)
4591

>  <Formula> (900)
C10H13N2Na3O8

>  <MolWeight> (900)
358.18813

>  <Cat> (900)
S5706

>  <Name> (900)
Edetate Trisodium

>  <Target> (900)
Others

>  <Form> (900)
free base

>  <CAS> (900)
150-38-9 

>  <URL> (900)
http://selleckchem.com/products/.html

$$$$
S9038 Calycosin.cdx
csChFnd80/07292009152D

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20575-57-9

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
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>  <Cat> (902)
S9036

>  <Name> (902)
(20R)Ginsenoside Rh2

>  <Form> (902)
free base

>  <CAS> (902)
112246-15-8

$$$$
S9042 Wedelolactone.cdx
csChFnd80/07292009152D

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4612

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>  <MolWeight> (903)
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>  <Cat> (903)
S9042

>  <Name> (903)
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>  <Form> (903)
free base

>  <CAS> (903)
524-12-9

$$$$
S9017 Columbianadin.cdx
csChFnd80/07292009152D

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>  <Cat> (904)
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free base

>  <CAS> (904)
5058-13-9

$$$$
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csChFnd80/07292009152D

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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 23  1  0  0  0  0
 14 17  1  0  0  0  0
  9 12  1  0  0  0  0
  2  9  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (905)
4671

>  <Formula> (905)
C22H27Cl2N7O2S

>  <MolWeight> (905)
524.46648

>  <Cat> (905)
S5254

>  <Name> (905)
Dasatinib hydrochloride

>  <Synonyms> (905)
BMS 354825 hydrochloride

>  <Target> (905)
Abl/Src

>  <Form> (905)
hydrochloride 

>  <CAS> (905)
854001-07-3

>  <URL> (905)
http://selleckchem.com/products/.html

$$$$
GI254023X.cdx
csChFnd80/07292009152D

 28 28  0  0  0  0  0  0  0  0999 V2000
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    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  6  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (906)
4675

>  <Formula> (906)
C21H33N3O4

>  <MolWeight> (906)
391.50442

>  <Cat> (906)
S8660

>  <Name> (906)
GI254023X

>  <Synonyms> (906)
GI 4023

>  <Target> (906)
Immunology & Inflammation related

>  <Form> (906)
free base

>  <CAS> (906)
260264-93-5

>  <URL> (906)
http://selleckchem.com/products/gi254023x.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/07292009152D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.4928    8.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    8.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681    8.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681    6.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2534    7.0837    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (907)
4685

>  <Formula> (907)
C17H14F3N3O3S

>  <MolWeight> (907)
397.3715696

>  <Cat> (907)
S5711

>  <Name> (907)
Deracoxib

>  <Synonyms> (907)
SC-046

>  <Target> (907)
COX

>  <Form> (907)
free base

>  <CAS> (907)
169590-41-4 

>  <URL> (907)
http://selleckchem.com/products/deracoxib.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/07292009152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 12  1  0  0  0  0
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 17 18  2  0  0  0  0
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 13 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (908)
4695

>  <Formula> (908)
C20H21N3O2

>  <MolWeight> (908)
335.39964

>  <Cat> (908)
S8049

>  <Name> (908)
Tubastatin A

>  <Target> (908)
others

>  <CAS> (908)
1252003-15-8

>  <URL> (908)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/07292009152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
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M  END
>  <Mol_ID> (909)
4743

>  <Formula> (909)
C12H12ClN

>  <MolWeight> (909)
205.68338

>  <Cat> (909)
S5604

>  <Name> (909)
Diphenylamine Hydrochloride

>  <Synonyms> (909)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (909)
Others

>  <Form> (909)
Hydrochloride

>  <CAS> (909)
537-67-7

>  <URL> (909)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/07292009152D

 44 42  0  0  0  0  0  0  0  0999 V2000
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    8.4870   12.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (910)
4788

>  <Formula> (910)
C26H52N6O11S

>  <MolWeight> (910)
656.78968

>  <Cat> (910)
S5742

>  <Name> (910)
Deferoxamine mesylate

>  <Synonyms> (910)
desferrioxamine B

>  <Target> (910)
Others

>  <Form> (910)
mesylate

>  <CAS> (910)
138-14-7

>  <URL> (910)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/07292009152D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (911)
4806

>  <Formula> (911)
C6H8O7

>  <MolWeight> (911)
192.12352

>  <Cat> (911)
S5761

>  <Name> (911)
Citric acid

>  <Synonyms> (911)
N/A

>  <Target> (911)
Others

>  <Form> (911)
Free Base

>  <CAS> (911)
77-92-9

>  <URL> (911)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/07292009152D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (912)
4815

>  <Formula> (912)
C6H11NOS2

>  <MolWeight> (912)
177.28764

>  <Cat> (912)
S5771

>  <Name> (912)
sulforaphane

>  <Synonyms> (912)
N/A

>  <Target> (912)
Nrf2

>  <Form> (912)
Free Base

>  <CAS> (912)
4478-93-7

>  <URL> (912)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/07292009152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    3.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8746    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (913)
4828

>  <Formula> (913)
C16H17BrN2S

>  <MolWeight> (913)
349.28858

>  <Cat> (913)
S5791

>  <Name> (913)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (913)
N/A

>  <Target> (913)
p53

>  <Form> (913)
hydrobromide 

>  <CAS> (913)
511296-88-1

>  <URL> (913)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/07292009152D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4136    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    1.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8166    3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1549    4.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466    2.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3688    3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0652    4.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659    4.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0674    2.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1614    3.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5613    3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2658    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5704    6.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1704    6.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6610    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3597    3.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7541    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4496    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7450    1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3450    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6497    2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (914)
4829

>  <Formula> (914)
C22H21ClN2O3

>  <MolWeight> (914)
396.86674

>  <Cat> (914)
S5792

>  <Name> (914)
CID 2011756

>  <Synonyms> (914)
N/A

>  <Target> (914)
Serine/threonin kina

>  <Form> (914)
Free Base

>  <CAS> (914)
638156-11-3

>  <URL> (914)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/07292009152D

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.6931   11.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8083    9.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1911    9.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8124   12.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0759   11.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0621    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.3064    8.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021    7.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4208    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1872    7.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 18 22  1  6  0  0  0
 17 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  2  0  0  0  0
 12 31  1  6  0  0  0
  6 32  1  6  0  0  0
 10 33  1  1  0  0  0
  2 21  1  0  0  0  0
 13 34  1  1  0  0  0
 27 35  1  6  0  0  0
 14 36  1  6  0  0  0
 17 37  1  6  0  0  0
M  END
>  <Mol_ID> (915)
4831

>  <Formula> (915)
C26H43NO5

>  <MolWeight> (915)
449.62332

>  <Cat> (915)
S5794

>  <Name> (915)
Glycochenodeoxycholic acid

>  <Synonyms> (915)
Glycochenodeoxycholate, Chenodeoxycholylglycine, Glycine chenodeoxycholate

>  <Target> (915)
Others

>  <Form> (915)
Free Base

>  <CAS> (915)
640-79-9

>  <URL> (915)
http://www.selleckchem.com/products/glycochenodeoxycholic-acid.html

$$$$

csChFnd80/07292009152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    2.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  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
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (916)
4833

>  <Formula> (916)
C15H11Cl2NO3

>  <MolWeight> (916)
324.15874

>  <Cat> (916)
S5800

>  <Name> (916)
Alda 1

>  <Synonyms> (916)
N/A

>  <Target> (916)
Dehydrogenase

>  <Form> (916)
Free Base

>  <CAS> (916)
349438-38-6

>  <URL> (916)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/07292009152D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    1.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (917)
4843

>  <Formula> (917)
C5H10ClN3S

>  <MolWeight> (917)
179.671

>  <Cat> (917)
S5811

>  <Name> (917)
Kevetrin hydrochloride

>  <Synonyms> (917)
Thioureidobutyronitrile HCl

>  <Target> (917)
p53

>  <Form> (917)
hydrochloride

>  <CAS> (917)
66592-89-0

>  <URL> (917)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/07292009152D

 29 33  0  0  0  0  0  0  0  0999 V2000
    5.2594    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    9.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   10.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216    9.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340   10.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340   11.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216   12.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   11.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2152    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464   12.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
>  <Mol_ID> (918)
4866

>  <Formula> (918)
C24H24N4O

>  <MolWeight> (918)
384.47356

>  <Cat> (918)
S8775

>  <Name> (918)
HS-1371

>  <Synonyms> (918)
N/A

>  <Target> (918)
Serine/threonin kina

>  <Form> (918)
Free Base

>  <CAS> (918)
2158197-70-5

>  <URL> (918)
http://www.selleckchem.com/products/hs-1371.html

$$$$

csChFnd80/07292009152D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.6052    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    3.6985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1138    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9618    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0300    8.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    3.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 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
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (919)
4869

>  <Formula> (919)
C19H21N3O3S

>  <MolWeight> (919)
371.45334

>  <Cat> (919)
S8789

>  <Name> (919)
SSE15206

>  <Synonyms> (919)
N/A

>  <Target> (919)
Microtubule Associat

>  <Form> (919)
Free Base

>  <CAS> (919)
1370046-40-4

>  <URL> (919)
http://www.selleckchem.com/products/sse15206.html

$$$$

csChFnd80/07292009152D

 37 42  0  0  0  0  0  0  0  0999 V2000
    2.1544    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (920)
4870

>  <Formula> (920)
C29H25N3O4S

>  <MolWeight> (920)
511.5915

>  <Cat> (920)
S8790

>  <Name> (920)
ML385

>  <Synonyms> (920)
N/A

>  <Target> (920)
Nrf2

>  <Form> (920)
Free Base

>  <CAS> (920)
846557-71-9

>  <URL> (920)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/07292009152D

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M  END
>  <Mol_ID> (921)
4875

>  <Formula> (921)
C24H28O4

>  <MolWeight> (921)
380.47672

>  <Cat> (921)
S9201

>  <Name> (921)
Levistilide A

>  <Synonyms> (921)
Diligustilide

>  <Target> (921)
P-gp

>  <Form> (921)
Free Base

>  <CAS> (921)
88182-33-6

>  <URL> (921)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/07292009152D

 68 71  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (922)
4922

>  <Formula> (922)
C44H64O24

>  <MolWeight> (922)
976.96456

>  <Cat> (922)
S9511

>  <Name> (922)
Crocin I

>  <Synonyms> (922)
N/A

>  <Target> (922)
Others

>  <Form> (922)
Free Base

>  <CAS> (922)
94238-00-3

>  <URL> (922)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/07292009152D

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 30 31  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  6  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  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 28 25  1  0  0  0  0
 28 29  1  1  0  0  0
 30 28  1  0  0  0  0
 13 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  6  0  0  0
 35 33  1  0  0  0  0
 35 36  1  1  0  0  0
  7 35  1  0  0  0  0
 35 37  1  0  0  0  0
  1 37  1  0  0  0  0
 11 33  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <Mol_ID> (923)
4930

>  <Formula> (923)
C30H48O4

>  <MolWeight> (923)
472.69972

>  <Cat> (923)
S9562

>  <Name> (923)
Pomolic acid

>  <Synonyms> (923)
N/A

>  <Target> (923)
Others

>  <Form> (923)
Free Base

>  <CAS> (923)
13849-91-7

>  <URL> (923)
http://www.selleckchem.com/products/pomolic-acid.html

$$$$

csChFnd80/07292009152D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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> (924)
4937

>  <Formula> (924)
C10H8O5

>  <MolWeight> (924)
208.16752

>  <Cat> (924)
S9503

>  <Name> (924)
Fraxetin

>  <Synonyms> (924)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (924)
Others

>  <Form> (924)
free base

>  <CAS> (924)
574-84-5

>  <URL> (924)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07292009152D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (925)
4971

>  <Formula> (925)
C15H24O

>  <MolWeight> (925)
220.35046

>  <Cat> (925)
S6202

>  <Name> (925)
Butylated hydroxytoluene

>  <Synonyms> (925)
dibutylhydroxytoluene, Dibutylated hydroxytoluene, AO-29, BHT

>  <Target> (925)
Others

>  <Form> (925)
free base

>  <CAS> (925)
128-37-0

>  <URL> (925)
http://www.selleck.cn/products/butylated-hydroxytoluene.html

$$$$

csChFnd80/07292009152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (926)
5046

>  <Formula> (926)
C14H11Cl2NO2

>  <MolWeight> (926)
296.14864

>  <Cat> (926)
S6073

>  <Name> (926)
Diclofenac acid

>  <Synonyms> (926)
N/A

>  <Target> (926)
COX

>  <Form> (926)
free base

>  <CAS> (926)
15307-86-5

>  <URL> (926)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/07292009152D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (927)
5054

>  <Formula> (927)
C7H9N5

>  <MolWeight> (927)
163.17986

>  <Cat> (927)
S6088

>  <Name> (927)
6-(Dimethylamino)purine

>  <Synonyms> (927)
N,N-Dimethyladenine

>  <Target> (927)
Serine/threonin kina

>  <Form> (927)
free base

>  <CAS> (927)
938-55-6

>  <URL> (927)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/07292009152D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7178    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2714    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2231    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3455    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5994    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8007    3.4548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0896    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8272    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2909    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5186    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9210    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (928)
5065

>  <Formula> (928)
C29H50O2

>  <MolWeight> (928)
430.7061

>  <Cat> (928)
S6104

>  <Name> (928)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (928)
N/A

>  <Target> (928)
Vitamin

>  <Form> (928)
free base

>  <CAS> (928)
10191-41-0

>  <URL> (928)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/07292009152D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (929)
5110

>  <Formula> (929)
C5H8O3

>  <MolWeight> (929)
116.11522

>  <Cat> (929)
S6243

>  <Name> (929)
Ethyl pyruvate

>  <Synonyms> (929)
CTI-01

>  <Target> (929)
Immunology & Inflamm

>  <Form> (929)
free base

>  <CAS> (929)
617-35-6

>  <URL> (929)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/07292009152D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.2610    3.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    2.8056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2610    4.9085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5987    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (930)
5195

>  <Formula> (930)
C26H42NNaO5

>  <MolWeight> (930)
471.60515

>  <Cat> (930)
S6355

>  <Name> (930)
Glycochenodeoxycholic acid sodium salt

>  <Synonyms> (930)
N/A

>  <Target> (930)
Others

>  <Form> (930)
sodium salt

>  <CAS> (930)
16564-43-5

>  <URL> (930)
http://www.selleck.cn/products/glycochenodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/07292009152D

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M  END
>  <Mol_ID> (931)
5198

>  <Formula> (931)
C25H23FN8O2S2

>  <MolWeight> (931)
550.6309232

>  <Cat> (931)
S7564

>  <Name> (931)
SAR125844

>  <Synonyms> (931)
N/A

>  <Target> (931)
c-Met

>  <Form> (931)
free base

>  <CAS> (931)
1116743-46-4

>  <URL> (931)
http://www.selleck.cn/products/sar125844.html

$$$$

csChFnd80/07292009152D

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M  END
>  <Mol_ID> (932)
5199

>  <Formula> (932)
C38H37ClN8O7S

>  <MolWeight> (932)
785.26778

>  <Cat> (932)
S8296

>  <Name> (932)
dBET1

>  <Synonyms> (932)
N/A

>  <Target> (932)
Epigenetic Reader Do

>  <Form> (932)
free base

>  <CAS> (932)
1799711-21-9

>  <URL> (932)
http://www.selleck.cn/products/bet1.html

$$$$

csChFnd80/07292009152D

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Immunology & Inflamm

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free base

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1323403-33-3

>  <URL> (933)
http://www.selleck.cn/products/iberdomide.html

$$$$

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5202

>  <Formula> (934)
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dBET6

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N/A

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Epigenetic Reader Do

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free base

>  <CAS> (934)
1950634-92-0

>  <URL> (934)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/07292009152D

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5206

>  <Formula> (935)
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>  <Synonyms> (935)
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TNF-alpha

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free base

>  <CAS> (935)
2226735-55-1

>  <URL> (935)
http://www.selleck.cn/products/gsk547.html

$$$$

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M  END
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5207

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>  <MolWeight> (936)
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S8807

>  <Name> (936)
PFK158

>  <Synonyms> (936)
N/A

>  <Target> (936)
Autophagy

>  <Form> (936)
free base

>  <CAS> (936)
1462249-75-7

>  <URL> (936)
http://www.selleck.cn/products/pfk158.html

$$$$

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (937)
5208

>  <Formula> (937)
C31H39Cl2N5

>  <MolWeight> (937)
552.58086

>  <Cat> (937)
S8808

>  <Name> (937)
DC661

>  <Synonyms> (937)
N/A

>  <Target> (937)
Autophagy

>  <Form> (937)
free base

>  <CAS> (937)
1872387-43-3

>  <URL> (937)
http://www.selleck.cn/products/dc661.html

$$$$

csChFnd80/07292009152D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
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M  END
>  <Mol_ID> (938)
5240

>  <Formula> (938)
C5H9NO4

>  <MolWeight> (938)
147.12926

>  <Cat> (938)
S6266

>  <Name> (938)
(S)-Glutamic acid

>  <Synonyms> (938)
L-Glutamic acid

>  <Target> (938)
GluR

>  <Form> (938)
free base

>  <CAS> (938)
56-86-0

>  <URL> (938)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/07292009152D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
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5252

>  <Formula> (939)
C21H19ClNO4+

>  <MolWeight> (939)
384.83286

>  <Cat> (939)
S1292

>  <Name> (939)
Chelerythrine Chloride

>  <Synonyms> (939)
N/A

>  <Target> (939)
PKC

>  <Form> (939)
Chloride

>  <CAS> (939)
3895-92-9

>  <URL> (939)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/07292009152D

 33 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (940)
5262

>  <Formula> (940)
C22H21F4N3O4

>  <MolWeight> (940)
467.4134528

>  <Cat> (940)
S8821

>  <Name> (940)
GSK3179106

>  <Synonyms> (940)
N/A

>  <Target> (940)
c-RET

>  <Form> (940)
Free Base

>  <CAS> (940)
1627856-64-7

>  <URL> (940)
http://www.selleck.cn/products/gsk3179106.html

$$$$

csChFnd80/07292009152D

 31 36  0  0  0  0  0  0  0  0999 V2000
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211555-08-7

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454453-49-7

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   10.7941    1.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    7.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4005    1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2321    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0347    2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9731    1.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5410    0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
 11 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 19 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  2  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 10 11  2  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (949)
6819

>  <Formula> (949)
C24H21Cl2N3OS3

>  <MolWeight> (949)
534.54404

>  <Cat> (949)
S6721

>  <Name> (949)
JG98

>  <Synonyms> (949)
N/A

>  <Target> (949)
HSP (e.g. HSP90)

>  <Form> (949)
Free Base

>  <CAS> (949)
1456551-16-8

>  <URL> (949)
http://www.selleck.cn/products/jg98.html

$$$$

csChFnd80/07292009152D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.2518    3.3754    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    7.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    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
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (950)
6824

>  <Formula> (950)
C21H23ClFNO2

>  <MolWeight> (950)
375.8642232

>  <Cat> (950)
S6727

>  <Name> (950)
AX-024 HCl

>  <Synonyms> (950)
N/A

>  <Target> (950)
CDK

>  <Form> (950)
Hydrochloride

>  <CAS> (950)
1704801-24-0

>  <URL> (950)
http://www.selleck.cn/products/ax-024-hcl.html

$$$$

csChFnd80/07292009152D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    0.0001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    4.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    4.9087    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4372    4.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    6.3083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    7.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    4.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825    6.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    7.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834    8.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362    9.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    8.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734    9.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380   10.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554   10.6133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7714    9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5340   10.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8985   11.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005   12.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  1  0  0  0  0
 16 15  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 16 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 19  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 19 21  2  0  0  0  0
 26 25  2  0  0  0  0
 23 24  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (951)
6839

>  <Formula> (951)
C25H19N5OS2

>  <MolWeight> (951)
469.58126

>  <Cat> (951)
S6744

>  <Name> (951)
Inauhzin

>  <Synonyms> (951)
N/A

>  <Target> (951)
Sirtuin

>  <Form> (951)
Free Base

>  <CAS> (951)
309271-94-1

>  <URL> (951)
http://www.selleck.cn/products/inauhzin.html

$$$$

csChFnd80/07292009152D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.0178    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    3.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7206    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7838    3.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6512    5.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7144    6.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    7.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5164    7.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4532    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0206    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1129    4.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9358    5.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3281    5.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8976    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0747    2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6823    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2899    3.6690    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6961    0.2016    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 22 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 19 28  1  0  0  0  0
 18 21  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <Mol_ID> (952)
6850

>  <Formula> (952)
C30H32ClFN2O

>  <MolWeight> (952)
491.0392832

>  <Cat> (952)
S6756

>  <Name> (952)
Siramesine HCl

>  <Synonyms> (952)
Lu 28-179 HCl

>  <Target> (952)
Others

>  <Form> (952)
Hydrochloride

>  <CAS> (952)
224177-60-0

>  <URL> (952)
http://www.selleck.cn/products/siramesine-hcl.html

$$$$

csChFnd80/07292009152D

 39 44  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   15.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5995   15.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693   10.2119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   13.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  2 30  1  0  0  0  0
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  8 28  2  0  0  0  0
  9 33  3  0  0  0  0
 10 12  1  0  0  0  0
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 13 16  2  0  0  0  0
 14 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  1  0  0  0  0
 25 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38  4  1  0  0  0  0
 35 39  1  0  0  0  0
 39 37  1  0  0  0  0
 36 10  1  0  0  0  0
M  END
>  <Mol_ID> (953)
6856

>  <Formula> (953)
C29H31N7O3

>  <MolWeight> (953)
525.60154

>  <Cat> (953)
S8781

>  <Name> (953)
Selpercatinib (LOXO-292, ARRY-192)

>  <Synonyms> (953)
N/A

>  <Target> (953)
c-RET

>  <Form> (953)
Free Base

>  <CAS> (953)
2152628-33-4

>  <URL> (953)
http://www.selleck.cn/products/loxo-292.html

$$$$

csChFnd80/07292009152D

 27 28  0  0  0  0  0  0  0  0999 V2000
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    2.3334    5.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    6.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    2.0900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7827    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2876    6.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0768    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    1.9520    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 17 12  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  1  0  0  0
M  END
>  <Mol_ID> (954)
6859

>  <Formula> (954)
C22H33ClN2O2

>  <MolWeight> (954)
392.96262

>  <Cat> (954)
S8828

>  <Name> (954)
Gboxin

>  <Synonyms> (954)
N/A

>  <Target> (954)
Others

>  <Form> (954)
Free Base

>  <CAS> (954)
2101315-36-8

>  <URL> (954)
http://www.selleck.cn/products/gboxin.html

$$$$

csChFnd80/07292009152D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    3.1212    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2441    7.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1441    8.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441    7.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  3  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (955)
6867

>  <Formula> (955)
C19H21Br2N3O

>  <MolWeight> (955)
467.19754

>  <Cat> (955)
S8865

>  <Name> (955)
BAI1

>  <Synonyms> (955)
N/A

>  <Target> (955)
Bcl-2

>  <Form> (955)
Free Base

>  <CAS> (955)
335165-68-9

>  <URL> (955)
http://www.selleck.cn/products/bai1.html

$$$$

csChFnd80/07292009152D

 47 52  0  0  0  0  0  0  0  0999 V2000
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 25  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 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
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Mol_ID> (956)
6870

>  <Formula> (956)
C35H35ClN6O5

>  <MolWeight> (956)
655.1426

>  <Cat> (956)
S8877

>  <Name> (956)
Imidazole ketone erastin

>  <Synonyms> (956)
PUN30119, IKE

>  <Target> (956)
Ferroptosis

>  <Form> (956)
Free Base

>  <CAS> (956)
1801530-11-9

>  <URL> (956)
http://www.selleck.cn/products/imidazole-ketone-erastin.html

$$$$

csChFnd80/07292009152D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.4240    5.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    5.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    3.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    5.9915    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8539    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (957)
6913

>  <Formula> (957)
C11H14ClN3O5

>  <MolWeight> (957)
303.69896

>  <Cat> (957)
S6670

>  <Name> (957)
GPNA

>  <Synonyms> (957)
N/A

>  <Target> (957)
Amino acid transporter

>  <Form> (957)
Free Base

>  <CAS> (957)
67953-08-6

>  <URL> (957)
http://www.selleck.cn/products/gpna.html

$$$$

csChFnd80/07292009152D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   12.1360    4.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7772   10.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (958)
6925

>  <Formula> (958)
C28H38N4O3

>  <MolWeight> (958)
478.62632

>  <Cat> (958)
S8812

>  <Name> (958)
CM272(CM-272)

>  <Synonyms> (958)
N/A

>  <Target> (958)
DNA Methyltransferase

>  <Form> (958)
Free Base

>  <CAS> (958)
1846570-31-7

>  <URL> (958)
http://www.selleck.cn/products/cm272-cm-272.html

$$$$

csChFnd80/07292009152D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 23 31  1  0  0  0  0
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  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
>  <Mol_ID> (959)
6931

>  <Formula> (959)
C21H23N4O7PS2

>  <MolWeight> (959)
538.533681

>  <Cat> (959)
S8927

>  <Name> (959)
GSK2983559 (compound 3)

>  <Synonyms> (959)
RIP2 kinase inhibitor 1,RIPK2-IN-1

>  <Target> (959)
RIP

>  <Form> (959)
Free Base

>  <CAS> (959)
1579965-12-0

>  <URL> (959)
http://www.selleck.cn/products/gsk2983559-compound-3.html

$$$$

csChFnd80/07292009152D

 59 64  0  0  0  0  0  0  0  0999 V2000
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>  <Synonyms> (960)
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>  <Target> (960)
Others

>  <Form> (960)
Free Base

>  <CAS> (960)
62025-49-4

>  <URL> (960)
http://www.selleck.cn/products/ginsenoside-f2.html

$$$$

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6939

>  <Formula> (961)
C45H73NO15

>  <MolWeight> (961)
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>  <Cat> (961)
S9145

>  <Name> (961)
Solamargine

>  <Synonyms> (961)
N/A

>  <Target> (961)
P-gp

>  <Form> (961)
Free Base

>  <CAS> (961)
20311-51-7

>  <URL> (961)
http://www.selleck.cn/products/solamargine.html

$$$$

csChFnd80/07292009152D

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6941

>  <Formula> (962)
C28H34O14

>  <MolWeight> (962)
594.56116

>  <Cat> (962)
S9235

>  <Name> (962)
Didymin

>  <Synonyms> (962)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (962)
p53

>  <Form> (962)
Free Base

>  <CAS> (962)
14259-47-3

>  <URL> (962)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/07292009152D

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    9.7790    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9811    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9811    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (963)
6948

>  <Formula> (963)
C18H16N2O3

>  <MolWeight> (963)
308.33124

>  <Cat> (963)
S2307

>  <Name> (963)
Roquinimex

>  <Synonyms> (963)
FCF 89, Linomide, LS 2616

>  <Target> (963)
Immunology & Inflammation related

>  <Form> (963)
Free Base

>  <CAS> (963)
84088-42-6

>  <URL> (963)
http://www.selleck.cn/products/roquinimex.html

$$$$

csChFnd80/07292009152D

 17 17  0  0  0  0  0  0  0  0999 V2000
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    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  2  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (964)
6962

>  <Formula> (964)
C13H18N2O2

>  <MolWeight> (964)
234.29422

>  <Cat> (964)
S2465

>  <Name> (964)
CPI-1189

>  <Synonyms> (964)
REN 1654,REN 1189

>  <Target> (964)
TNF-alpha

>  <Form> (964)
Free Base

>  <CAS> (964)
183619-38-7

>  <URL> (964)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/07292009152D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8249    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0746    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (965)
6973

>  <Formula> (965)
C12H15N3O6

>  <MolWeight> (965)
297.264

>  <Cat> (965)
S2427

>  <Name> (965)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (965)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (965)
p53

>  <Form> (965)
Free Base

>  <CAS> (965)
2451-62-9

>  <URL> (965)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/07292009152D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.3622    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    0.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
  7 10  1  0  0  0  0
  4 10  1  0  0  0  0
  2 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (966)
6974

>  <Formula> (966)
C8H18N2O3S

>  <MolWeight> (966)
222.30512

>  <Cat> (966)
S2433

>  <Name> (966)
DL-Buthionine-Sulfoximine

>  <Synonyms> (966)
BSO, DL-Buthionine-(S,R)-sulfoximine

>  <Target> (966)
Others

>  <Form> (966)
Free Base

>  <CAS> (966)
5072-26-4

>  <URL> (966)
http://www.selleckchem.com/products/dl-buthionine-sulfoximine.html

$$$$

csChFnd80/07292009152D

 34 39  0  0  0  0  0  0  0  0999 V2000
    2.9373   12.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   12.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   13.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   14.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   14.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   13.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   10.8425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699   10.8425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 17  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 21  2  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  0  0  0  0
  4 34  1  0  0  0  0
M  END
>  <Mol_ID> (967)
6980

>  <Formula> (967)
C21H20Cl2N10O

>  <MolWeight> (967)
499.3559

>  <Cat> (967)
S8894

>  <Name> (967)
SR-4835

>  <Synonyms> (967)
N/A

>  <Target> (967)
CDK

>  <Form> (967)
Free Base

>  <CAS> (967)
2387704-62-1

>  <URL> (967)
http://www.selleckchem.com/products/sr-4835.html

$$$$

csChFnd80/07292009152D

 24 27  0  0  0  0  0  0  0  0999 V2000
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327031-55-0

>  <URL> (968)
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M  END
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>  <MolWeight> (969)
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>  <Cat> (969)
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>  <Synonyms> (969)
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>  <Target> (969)
CDK

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>  <CAS> (969)
93718-83-3

>  <URL> (969)
http://www.selleckchem.com/products/nsc95397.html

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csChFnd80/07292009152D

 30 32  0  0  0  0  0  0  0  0999 V2000
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7010

>  <Formula> (970)
C21H17ClN2O6

>  <MolWeight> (970)
428.82248

>  <Cat> (970)
S6778

>  <Name> (970)
TM5441

>  <Synonyms> (970)
N/A

>  <Target> (970)
PAI-1

>  <Form> (970)
Free Base

>  <CAS> (970)
1190221-43-2

>  <URL> (970)
http://www.selleckchem.com/products/tm5441.html

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csChFnd80/07292009152D

 26 30  0  0  0  0  0  0  0  0999 V2000
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7025

>  <Formula> (971)
C23H18N2O

>  <MolWeight> (971)
338.40182

>  <Cat> (971)
S6799

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>  <Synonyms> (971)
C-DIM8, CDIM8

>  <Target> (971)
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>  <Form> (971)
Free Base

>  <CAS> (971)
151358-47-3

>  <URL> (971)
http://www.selleckchem.com/products/dim-c-pphoh.html

$$$$

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>  <Cat> (972)
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>  <Synonyms> (972)
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>  <Target> (972)
OXPHOS

>  <Form> (972)
Free Base

>  <CAS> (972)
2101317-21-7

>  <URL> (972)
http://www.selleckchem.com/products/s-gboxin.html

$$$$

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M  END
>  <Mol_ID> (973)
7051

>  <Formula> (973)
C19H18N4O4

>  <MolWeight> (973)
366.37062

>  <Cat> (973)
S0103

>  <Name> (973)
ML327

>  <Synonyms> (973)
N/A

>  <Target> (973)
c-Myc

>  <Form> (973)
Free Base

>  <CAS> (973)
1883510-31-3

>  <URL> (973)
http://www.selleckchem.com/products/ml327.html

$$$$

csChFnd80/07292009152D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 20 22  1  0  0  0  0
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 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
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 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (974)
7069

>  <Formula> (974)
C21H18F3N5O

>  <MolWeight> (974)
413.3957296

>  <Cat> (974)
S0360

>  <Name> (974)
EGFR?Inhibitor

>  <Synonyms> (974)
N/A

>  <Target> (974)
EGFR

>  <Form> (974)
Free Base

>  <CAS> (974)
879127-07-8

>  <URL> (974)
http://www.selleckchem.com/products/egfr-inhibitor.html

$$$$

csChFnd80/07292009152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.7146    8.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (975)
7084

>  <Formula> (975)
C22H20Cl2N4O4

>  <MolWeight> (975)
475.3246

>  <Cat> (975)
S0788

>  <Name> (975)
ML210

>  <Synonyms> (975)
CID 49766530

>  <Target> (975)
Glutathione Peroxida

>  <Form> (975)
Free Base

>  <CAS> (975)
1360705-96-9

>  <URL> (975)
http://www.selleckchem.com/products/ml210.html

$$$$

csChFnd80/07292009152D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 14  5  1  0  0  0  0
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 21  7  1  0  0  0  0
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M  END
>  <Mol_ID> (976)
7086

>  <Formula> (976)
C23H22ClNO2

>  <MolWeight> (976)
379.87928

>  <Cat> (976)
S2121

>  <Name> (976)
Licofelone

>  <Synonyms> (976)
ML3000

>  <Target> (976)
COX

>  <Form> (976)
Free Base

>  <CAS> (976)
156897-06-2

>  <URL> (976)
http://www.selleckchem.com/products/licofelone.html

$$$$

csChFnd80/07292009152D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (977)
7093

>  <Formula> (977)
C21H19NO3S

>  <MolWeight> (977)
365.44546

>  <Cat> (977)
S6615

>  <Name> (977)
ATB 346

>  <Synonyms> (977)
N/A

>  <Target> (977)
COX

>  <Form> (977)
Free Base

>  <CAS> (977)
1226895-20-0

>  <URL> (977)
http://www.selleckchem.com/products/atb-346.html

$$$$

csChFnd80/07292009152D

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M  END
>  <Mol_ID> (978)
7115

>  <Formula> (978)
C30H28O8

>  <MolWeight> (978)
516.53852

>  <Cat> (978)
S7862

>  <Name> (978)
Rottlerin

>  <Synonyms> (978)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (978)
PKC

>  <Form> (978)
Free Base

>  <CAS> (978)
82-08-6

>  <URL> (978)
http://www.selleckchem.com/products/rottlerin.html

$$$$
